LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63069 3.63069 3.63069 Created orthogonal box = (0 0 0) to (4.44667 2.56728 121.578) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.92889 5.13457 6.28853 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 = 11.4079 ghost atom cutoff = 11.4079 binsize = 5.70395, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -1936.7785 -1936.7785 201137.62 -15874.785 -15874.785 635162.44 -1936.7785 0 100 -1966.6492 -1966.6492 6717.9887 550.35687 -4981.4971 24585.106 -1966.6492 0 200 -1966.8665 -1966.8665 -754.14976 -1211.9689 -2204.8359 1154.3555 -1966.8665 0 300 -1966.8955 -1966.8955 122.88744 185.81918 -75.282788 258.12592 -1966.8955 0 400 -1966.8972 -1966.8972 162.2948 215.50046 158.31723 113.06672 -1966.8972 0 500 -1966.8974 -1966.8974 32.724339 25.293926 25.526526 47.352566 -1966.8974 0 600 -1971.4139 -1971.4139 -1943.4537 -986.29449 -811.82951 -4032.237 -1971.4139 0 700 -1972.4018 -1972.4018 -2352.6617 -7548.4066 -3323.6365 3814.058 -1972.4018 0 800 -1973.4591 -1973.4591 1205.7743 -9953.6426 7470.434 6100.5315 -1973.4591 0 900 -1973.5821 -1973.5821 154.72235 -224.45682 -591.70973 1280.3336 -1973.5821 0 1000 -1973.9225 -1973.9225 531.48875 -1035.133 2232.9922 396.60711 -1973.9225 0 1100 -1973.9849 -1973.9849 304.00586 824.77225 -9.5778597 96.823173 -1973.9849 0 1200 -1974.0123 -1974.0123 1041.4514 1215.5139 1005.3504 903.48975 -1974.0123 0 1300 -1974.0362 -1974.0362 -255.93345 67.221589 -289.04975 -545.97218 -1974.0362 0 1400 -1974.0527 -1974.0527 -181.98027 97.699834 123.23257 -766.87323 -1974.0527 0 1500 -1974.0538 -1974.0538 -78.12399 -89.477394 -165.37595 20.481371 -1974.0538 0 1600 -1974.0544 -1974.0544 -91.439821 -244.92536 -65.069984 35.675877 -1974.0544 0 1700 -1974.0552 -1974.0552 50.685298 69.927638 8.1148188 74.013438 -1974.0552 0 1800 -1974.0553 -1974.0553 -7.1672492 -14.869174 -0.48995839 -6.1426158 -1974.0553 0 1900 -1974.0555 -1974.0555 -40.857518 -28.015335 -97.256728 2.6995076 -1974.0555 0 2000 -1974.0556 -1974.0556 5.7874055 -3.2935559 24.167581 -3.5118083 -1974.0556 0 2100 -1974.0556 -1974.0556 2.2863709 1.1641969 -1.3615491 7.056465 -1974.0556 0 2200 -1974.0556 -1974.0556 3.1987892 26.701425 0.25098919 -17.356047 -1974.0556 0 2300 -1974.0556 -1974.0556 -2.9933118 -1.8346648 -13.577073 6.4318024 -1974.0556 0 2400 -1974.0556 -1974.0556 -0.93194427 -1.4543999 -0.19597557 -1.1454574 -1974.0556 0 2500 -1974.0556 -1974.0556 0.61491656 0.8543059 0.73440281 0.25604095 -1974.0556 0 2600 -1974.0556 -1974.0556 -1.3718753 -2.0719703 -0.74287579 -1.3007798 -1974.0556 0 2700 -1974.0556 -1974.0556 -0.7542724 -1.1707761 -0.067682877 -1.0243583 -1974.0556 0 2800 -1974.0556 -1974.0556 -0.31259075 -0.48212938 -0.25377356 -0.2018693 -1974.0556 0 2900 -1974.0556 -1974.0556 -1.0830621 -0.89405783 -0.64998273 -1.7051458 -1974.0556 0 3000 -1974.0556 -1974.0556 -0.0058321277 0.021750615 -0.0601296 0.020882602 -1974.0556 0 3100 -1974.0556 -1974.0556 -0.027486846 -0.039260411 -0.055893154 0.012693028 -1974.0556 0 3200 -1974.0556 -1974.0556 0.010323342 0.032101193 0.016986299 -0.018117467 -1974.0556 0 3300 -1974.0556 -1974.0556 0.0062045259 0.012001562 0.0088451208 -0.0022331056 -1974.0556 0 3400 -1974.0556 -1974.0556 2.3052424e-05 9.2853608e-05 -0.00018015322 0.00015645688 -1974.0556 0 3500 -1974.0556 -1974.0556 7.8247624e-05 0.00047323982 0.00037804569 -0.00061654264 -1974.0556 0 3600 -1974.0556 -1974.0556 -0.00019725034 -0.00021567456 -0.000168207 -0.00020786944 -1974.0556 0 3700 -1974.0556 -1974.0556 -2.7692401e-08 -1.434248e-07 2.6307926e-08 3.4039666e-08 -1974.0556 0 3800 -1974.0556 -1974.0556 -1.5676449e-07 -8.8425089e-08 -1.6625754e-07 -2.1561084e-07 -1974.0556 0 3830 -1974.0556 -1974.0556 -8.766308e-08 -7.7374729e-08 9.3537438e-09 -1.9496825e-07 -1974.0556 0 Loop time of 11.955 on 1 procs for 3830 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 = -1936.77851173 -1974.05559131 -1974.05559131 Force two-norm initial, final = 609.845 2.68665e-10 Force max component initial, final = 550.223 1.68896e-10 Final line search alpha, max atom move = 1 1.68896e-10 Iterations, force evaluations = 3830 7655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1489 | 8.1489 | 8.1489 | 0.0 | 68.16 Neigh | 2.3202 | 2.3202 | 2.3202 | 0.0 | 19.41 Comm | 0.55151 | 0.55151 | 0.55151 | 0.0 | 4.61 Output | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9334 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7932 ave 7932 max 7932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60614 ave 60614 max 60614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60614 Ave neighs/atom = 522.534 Neighbor list builds = 1424 Dangerous builds = 879 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3830 -1936.5588 -1936.5588 200112.71 41738.809 -71810.401 630409.71 -1936.5588 0 3900 -1965.9306 -1965.9306 7743.5912 1612.6938 15274.591 6343.4882 -1965.9306 0 4000 -1966.1966 -1966.1966 958.63195 1756.1072 541.605 578.18368 -1966.1966 0 4100 -1966.4254 -1966.4254 -3990.1582 -1393.6811 2157.8937 -12734.687 -1966.4254 0 4200 -1969.622 -1969.622 -828.38958 -8624.3838 6905.0517 -765.83665 -1969.622 0 4300 -1973.4778 -1973.4778 809.63909 7186.0141 -3669.5556 -1087.5413 -1973.4778 0 4400 -1973.8634 -1973.8634 -2772.1542 -9532.4116 -1385.1786 2601.1277 -1973.8634 0 4500 -1974.0882 -1974.0882 -568.71234 -1068.0869 -925.06705 287.0169 -1974.0882 0 4600 -1974.3172 -1974.3172 -8210.7244 8790.1471 -10056.255 -23366.065 -1974.3172 0 4700 -1974.4609 -1974.4609 -1645.7141 -1324.534 -1738.9028 -1873.7056 -1974.4609 0 4800 -1974.4743 -1974.4743 -812.38362 -921.53835 183.58522 -1699.1977 -1974.4743 0 4900 -1974.4867 -1974.4867 63.521525 194.9241 -98.356204 93.996678 -1974.4867 0 5000 -1974.4904 -1974.4904 77.471571 107.16769 109.82427 15.422753 -1974.4904 0 5100 -1974.4954 -1974.4954 -217.27322 -424.60027 -130.4491 -96.770296 -1974.4954 0 5200 -1974.4971 -1974.4971 -253.84602 -483.58825 -279.16798 1.2181598 -1974.4971 0 5300 -1974.4976 -1974.4976 2.4471848 -31.333589 -12.281201 50.956345 -1974.4976 0 5400 -1974.5014 -1974.5014 -53.583803 -158.0608 -141.95765 139.26705 -1974.5014 0 5500 -1974.5015 -1974.5015 -4.7120115 0.46525794 -7.05009 -7.5512023 -1974.5015 0 5600 -1974.5015 -1974.5015 -2.2767736 -3.2144941 -0.35916109 -3.2566655 -1974.5015 0 5700 -1974.5015 -1974.5015 -7.5065558 1.1413019 -2.5303729 -21.130597 -1974.5015 0 5800 -1974.5015 -1974.5015 -13.553887 -3.7238397 1.8701026 -38.807924 -1974.5015 0 5900 -1974.5015 -1974.5015 -1.5260247 -1.1473388 -8.4674574 5.0367222 -1974.5015 0 6000 -1974.5015 -1974.5015 0.13073695 0.0061987199 -0.32599917 0.71201131 -1974.5015 0 6100 -1974.5015 -1974.5015 -0.0078465204 0.062267319 0.062742191 -0.14854907 -1974.5015 0 6200 -1974.5015 -1974.5015 0.1430114 -0.29180287 0.11442377 0.6064133 -1974.5015 0 6300 -1974.5015 -1974.5015 -0.0098278533 -0.036905775 0.027557402 -0.020135187 -1974.5015 0 6400 -1974.5015 -1974.5015 0.034017322 -0.030794238 0.10362632 0.029219888 -1974.5015 0 6500 -1974.5015 -1974.5015 -0.013047866 -0.00016144826 -0.029916333 -0.0090658168 -1974.5015 0 6600 -1974.5015 -1974.5015 -0.00088431258 -0.0014500522 0.00015825754 -0.0013611431 -1974.5015 0 6700 -1974.5015 -1974.5015 3.8128409e-05 -0.00038960614 0.0004117804 9.2210964e-05 -1974.5015 0 6800 -1974.5015 -1974.5015 -1.9915699e-05 3.0938483e-05 -3.9538229e-05 -5.114735e-05 -1974.5015 0 6900 -1974.5015 -1974.5015 2.515964e-06 3.7707809e-06 9.3258201e-07 2.8445289e-06 -1974.5015 0 7000 -1974.5015 -1974.5015 -2.4686529e-07 -2.158174e-07 -4.2390208e-07 -1.0087639e-07 -1974.5015 0 7074 -1974.5015 -1974.5015 -4.4300886e-08 4.7073612e-08 -4.7985421e-08 -1.3199085e-07 -1974.5015 0 Loop time of 10.7768 on 1 procs for 3244 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 = -1936.55881004 -1974.50150047 -1974.50150047 Force two-norm initial, final = 608.556 2.37741e-10 Force max component initial, final = 546.182 1.14356e-10 Final line search alpha, max atom move = 1 1.14356e-10 Iterations, force evaluations = 3244 6486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2271 | 7.2271 | 7.2271 | 0.0 | 67.06 Neigh | 2.178 | 2.178 | 2.178 | 0.0 | 20.21 Comm | 0.50737 | 0.50737 | 0.50737 | 0.0 | 4.71 Output | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8635 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 1224 Dangerous builds = 747 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7074 -1974.5015 -1974.5015 -4.4494701e-08 4.8274634e-08 -4.8916426e-08 -1.3284231e-07 -1974.5015 0 7100 -1974.5015 -1974.5015 -4.1613276e-08 -4.1545356e-08 -5.0082167e-08 -3.3212305e-08 -1974.5015 0 7130 -1974.5015 -1974.5015 9.9585896e-08 8.0754886e-08 8.7813718e-08 1.3018908e-07 -1974.5015 0 Loop time of 0.0917542 on 1 procs for 56 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 = -1974.50150047 -1974.50150047 -1974.50150047 Force two-norm initial, final = 2.11965e-10 1.54718e-10 Force max component initial, final = 1.15079e-10 1.12781e-10 Final line search alpha, max atom move = 1 1.12781e-10 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078802 | 0.078802 | 0.078802 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003186 | 0.003186 | 0.003186 | 0.0 | 3.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.06 Other | | 0.009682 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 7130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7130 -1974.2826 -1974.2826 1241.7684 -6293.9747 6735.8235 3283.4565 -1974.2826 0 7200 -1974.2873 -1974.2873 -67.544525 129.74724 -337.62015 5.2393445 -1974.2873 0 7300 -1974.2873 -1974.2873 1.3757671 2.3852976 2.5537256 -0.81172189 -1974.2873 0 7400 -1974.2873 -1974.2873 0.22217499 -5.4451995 4.748889 1.3628355 -1974.2873 0 7426 -1974.2873 -1974.2873 0.65298305 0.48647208 0.57167256 0.9008045 -1974.2873 0 Loop time of 0.847006 on 1 procs for 296 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 = -1974.28256582 -1974.28732844 -1974.28732844 Force two-norm initial, final = 8.53161 0.00136429 Force max component initial, final = 5.83514 0.000780336 Final line search alpha, max atom move = 1 0.000780336 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62514 | 0.62514 | 0.62514 | 0.0 | 73.81 Neigh | 0.12449 | 0.12449 | 0.12449 | 0.0 | 14.70 Comm | 0.023277 | 0.023277 | 0.023277 | 0.0 | 2.75 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.04 Other | | 0.07372 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7426 -1973.7424 -1973.7424 3141.5232 -5552.5849 6796.2579 8180.8966 -1973.7424 0 7500 -1973.7629 -1973.7629 -118.85884 -86.073633 -154.89183 -115.61105 -1973.7629 0 7600 -1973.7631 -1973.7631 -9.7181854 -13.25136 1.6540104 -17.557206 -1973.7631 0 7700 -1973.7631 -1973.7631 0.42089228 -8.5574929 4.7329686 5.0872012 -1973.7631 0 7800 -1973.7631 -1973.7631 -0.60660597 -0.54323582 -0.59334536 -0.68323674 -1973.7631 0 7900 -1973.7631 -1973.7631 -2.1948525 -4.1721513 -4.0127113 1.6003052 -1973.7631 0 8000 -1973.7631 -1973.7631 0.29038831 0.29175207 0.3697554 0.20965745 -1973.7631 0 8100 -1973.7631 -1973.7631 -0.013799293 -0.051791209 -0.039269918 0.049663248 -1973.7631 0 8200 -1973.7631 -1973.7631 -0.00055404446 -0.0010989518 -0.00078011438 0.0002169328 -1973.7631 0 8300 -1973.7631 -1973.7631 -6.6161425e-06 -6.9427405e-06 -7.5365699e-06 -5.369117e-06 -1973.7631 0 8400 -1973.7631 -1973.7631 -2.3021124e-07 -8.8866566e-07 5.8299015e-08 1.3973292e-07 -1973.7631 0 8425 -1973.7631 -1973.7631 -3.7071135e-08 -1.1106591e-07 -1.7550124e-08 1.7402627e-08 -1973.7631 0 Loop time of 3.52909 on 1 procs for 999 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 = -1973.74236313 -1973.76314203 -1973.76314203 Force two-norm initial, final = 10.6643 1.39777e-10 Force max component initial, final = 7.08745 9.6261e-11 Final line search alpha, max atom move = 1 9.6261e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6447 | 2.6447 | 2.6447 | 0.0 | 74.94 Neigh | 0.35731 | 0.35731 | 0.35731 | 0.0 | 10.12 Comm | 0.11283 | 0.11283 | 0.11283 | 0.0 | 3.20 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.03 Other | | 0.4129 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 136 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 : 8425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8425 -1973.0714 -1973.0714 4160.4784 -4501.8218 6329.0443 10654.213 -1973.0714 0 8500 -1973.1035 -1973.1035 375.02373 950.153 1.7657055 173.15249 -1973.1035 0 8600 -1973.1041 -1973.1041 8.7245041 -26.166768 77.182799 -24.842519 -1973.1041 0 8700 -1973.1042 -1973.1042 14.620193 -4.2430648 22.457932 25.645712 -1973.1042 0 8800 -1973.1042 -1973.1042 -0.058524772 -0.11727793 -0.14827793 0.089981546 -1973.1042 0 8900 -1973.1042 -1973.1042 0.013116503 0.025085631 0.012639422 0.001624458 -1973.1042 0 9000 -1973.1042 -1973.1042 0.00086745516 0.0010504903 0.00155727 -5.3947981e-06 -1973.1042 0 9100 -1973.1042 -1973.1042 3.3813523e-05 5.536194e-05 5.3830619e-05 -7.7519914e-06 -1973.1042 0 9200 -1973.1042 -1973.1042 1.3191638e-07 1.9756726e-07 2.1215344e-07 -1.397155e-08 -1973.1042 0 9300 -1973.1042 -1973.1042 -3.0848476e-08 -4.670432e-08 8.5675647e-09 -5.4408671e-08 -1973.1042 0 9338 -1973.1042 -1973.1042 3.6151815e-08 1.9484259e-08 5.4449719e-08 3.4521467e-08 -1973.1042 0 Loop time of 2.80686 on 1 procs for 913 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 = -1973.07144528 -1973.10415437 -1973.10415437 Force two-norm initial, final = 11.8227 6.24095e-11 Force max component initial, final = 9.23172 4.7184e-11 Final line search alpha, max atom move = 1 4.7184e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1115 | 2.1115 | 2.1115 | 0.0 | 75.22 Neigh | 0.33005 | 0.33005 | 0.33005 | 0.0 | 11.76 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 3.97 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.04 Other | | 0.2526 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 228 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 : 9338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9338 -1972.4117 -1972.4117 4171.7142 -3715.2694 5283.607 10946.805 -1972.4117 0 9400 -1972.4436 -1972.4436 -39.06031 -22.226191 18.828139 -113.78288 -1972.4436 0 9500 -1972.4445 -1972.4445 5.9306738 83.87564 -75.574928 9.4913094 -1972.4445 0 9600 -1972.4445 -1972.4445 -13.702058 -22.522448 13.028795 -31.612522 -1972.4445 0 9700 -1972.4445 -1972.4445 -0.61109369 -2.905716 6.9613083 -5.8888734 -1972.4445 0 9800 -1972.4445 -1972.4445 -0.03813227 -0.37668256 0.098463041 0.16382271 -1972.4445 0 9900 -1972.4445 -1972.4445 0.36180127 0.16679335 0.44691147 0.47169898 -1972.4445 0 10000 -1972.4445 -1972.4445 -0.040804213 -0.016888037 -0.046002999 -0.059521605 -1972.4445 0 10100 -1972.4445 -1972.4445 -6.5052336e-05 -0.0027267545 -0.00017061646 0.002702214 -1972.4445 0 10200 -1972.4445 -1972.4445 1.4331747e-07 2.85356e-06 -2.6452871e-06 2.2167945e-07 -1972.4445 0 10210 -1972.4445 -1972.4445 1.0853151e-06 4.6829957e-05 -4.8496485e-05 4.9224737e-06 -1972.4445 0 Loop time of 3.1158 on 1 procs for 872 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 = -1972.41167365 -1972.44454057 -1972.44454057 Force two-norm initial, final = 11.4337 5.90872e-08 Force max component initial, final = 9.4874 4.20369e-08 Final line search alpha, max atom move = 1 4.20369e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3853 | 2.3853 | 2.3853 | 0.0 | 76.55 Neigh | 0.35195 | 0.35195 | 0.35195 | 0.0 | 11.30 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 3.29 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.03 Other | | 0.2749 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 10210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10210 -1971.8425 -1971.8425 3714.5643 -2817.0247 4462.862 9497.8555 -1971.8425 0 10300 -1971.8674 -1971.8674 -166.72339 -300.30834 -200.96119 1.0993473 -1971.8674 0 10400 -1971.8676 -1971.8676 -2.5165246 -13.826647 -1.4198118 7.6968847 -1971.8676 0 10500 -1971.8676 -1971.8676 -1.28631 2.4261712 -1.0798106 -5.2052906 -1971.8676 0 10600 -1971.8676 -1971.8676 0.5619959 1.1612861 -0.49269266 1.0173942 -1971.8676 0 10700 -1971.8676 -1971.8676 0.33727884 0.74804784 0.19269832 0.071090371 -1971.8676 0 10800 -1971.8676 -1971.8676 0.76272383 0.13997809 0.84160397 1.3065894 -1971.8676 0 10900 -1971.8676 -1971.8676 -0.013135567 -0.018064786 -0.094224434 0.07288252 -1971.8676 0 10905 -1971.8676 -1971.8676 0.0082107468 -0.054352589 0.024119421 0.054865408 -1971.8676 0 Loop time of 1.59106 on 1 procs for 695 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 = -1971.84246619 -1971.86762278 -1971.86762278 Force two-norm initial, final = 9.79175 0.000176337 Force max component initial, final = 8.23349 4.75601e-05 Final line search alpha, max atom move = 1 4.75601e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 75.45 Neigh | 0.18737 | 0.18737 | 0.18737 | 0.0 | 11.78 Comm | 0.05582 | 0.05582 | 0.05582 | 0.0 | 3.51 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.04 Other | | 0.1465 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 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 : 10905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10905 -1971.4081 -1971.4081 2716.8297 -2009.6125 2994.0473 7166.0545 -1971.4081 0 11000 -1971.4227 -1971.4227 98.392848 144.69512 54.733502 95.749919 -1971.4227 0 11100 -1971.4228 -1971.4228 -8.7506165 -9.9591269 -10.030718 -6.2620043 -1971.4228 0 11200 -1971.4228 -1971.4228 1.3245133 1.1473124 0.12212654 2.704101 -1971.4228 0 11300 -1971.4228 -1971.4228 -2.2942127 -3.2306969 -2.7272838 -0.92465749 -1971.4228 0 11400 -1971.4228 -1971.4228 0.16391996 0.34218707 0.5307201 -0.38114729 -1971.4228 0 11500 -1971.4228 -1971.4228 -0.16940573 -0.18432986 -0.47016541 0.14627809 -1971.4228 0 11600 -1971.4228 -1971.4228 -0.063133746 -0.149037 -0.14700536 0.10664112 -1971.4228 0 11700 -1971.4228 -1971.4228 -0.028715469 0.14244358 -0.1893454 -0.039244591 -1971.4228 0 11757 -1971.4228 -1971.4228 0.12912034 0.083786021 0.18697029 0.11660472 -1971.4228 0 Loop time of 2.11122 on 1 procs for 852 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 = -1971.40807075 -1971.42278701 -1971.42278701 Force two-norm initial, final = 7.24979 0.000229949 Force max component initial, final = 6.21339 0.000162134 Final line search alpha, max atom move = 1 0.000162134 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6965 | 1.6965 | 1.6965 | 0.0 | 80.36 Neigh | 0.17269 | 0.17269 | 0.17269 | 0.0 | 8.18 Comm | 0.070147 | 0.070147 | 0.070147 | 0.0 | 3.32 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.05 Other | | 0.1707 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11757 -1971.1318 -1971.1318 1774.3257 -1162.5814 1856.2364 4629.3222 -1971.1318 0 11800 -1971.1376 -1971.1376 -118.00578 -271.95096 -350.09948 268.03308 -1971.1376 0 11900 -1971.1379 -1971.1379 0.54966483 -23.381609 30.654218 -5.6236147 -1971.1379 0 12000 -1971.1379 -1971.1379 -2.1324023 -2.1408979 -2.1086943 -2.1476147 -1971.1379 0 12100 -1971.1379 -1971.1379 -3.1935689 -2.8573781 -5.0975691 -1.6257596 -1971.1379 0 12200 -1971.1379 -1971.1379 0.0064703428 0.051817024 -0.082393995 0.049987999 -1971.1379 0 12300 -1971.1379 -1971.1379 -0.011392266 0.0029137459 -0.063928339 0.026837795 -1971.1379 0 12400 -1971.1379 -1971.1379 -0.00032404978 -0.00088546119 -0.00045720168 0.00037051354 -1971.1379 0 12500 -1971.1379 -1971.1379 -8.9330427e-06 -4.443463e-05 -2.4329195e-05 4.1964697e-05 -1971.1379 0 12583 -1971.1379 -1971.1379 -1.7787366e-08 -4.4336743e-08 9.2040412e-08 -1.0106577e-07 -1971.1379 0 Loop time of 2.45793 on 1 procs for 826 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.13175344 -1971.13788804 -1971.13788804 Force two-norm initial, final = 4.62942 1.27885e-10 Force max component initial, final = 4.01451 8.76422e-11 Final line search alpha, max atom move = 1 8.76422e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8868 | 1.8868 | 1.8868 | 0.0 | 76.76 Neigh | 0.19781 | 0.19781 | 0.19781 | 0.0 | 8.05 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 4.63 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.04 Other | | 0.2584 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 12583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12583 -1971.0242 -1971.0242 616.75788 -610.55052 682.40349 1778.4207 -1971.0242 0 12600 -1971.025 -1971.025 -302.6906 -4.0752343 -555.07783 -348.91872 -1971.025 0 12700 -1971.0252 -1971.0252 -5.7486334 -3.9031901 -11.412982 -1.9297284 -1971.0252 0 12800 -1971.0252 -1971.0252 -4.3744977 -4.1884497 -3.5644521 -5.3705915 -1971.0252 0 12900 -1971.0252 -1971.0252 -0.55563078 -0.41379156 -0.31648303 -0.93661774 -1971.0252 0 13000 -1971.0252 -1971.0252 0.00085705826 0.0019797738 -0.0046363577 0.0052277586 -1971.0252 0 13085 -1971.0252 -1971.0252 2.9063267e-06 4.3134243e-05 -9.5373238e-05 6.0957976e-05 -1971.0252 0 Loop time of 1.53011 on 1 procs for 502 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 = -1971.02422719 -1971.02518451 -1971.02518451 Force two-norm initial, final = 1.81027 2.31182e-07 Force max component initial, final = 1.54239 8.2718e-08 Final line search alpha, max atom move = 1 8.2718e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1109 | 1.1109 | 1.1109 | 0.0 | 72.61 Neigh | 0.16537 | 0.16537 | 0.16537 | 0.0 | 10.81 Comm | 0.047732 | 0.047732 | 0.047732 | 0.0 | 3.12 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.04 Other | | 0.2053 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 13085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13085 -1971.0888 -1971.0888 -363.18261 244.74015 -370.36613 -963.92185 -1971.0888 0 13100 -1971.089 -1971.089 215.08344 139.71918 219.10256 286.42858 -1971.089 0 13200 -1971.089 -1971.089 1.9942053 2.0799205 1.9326866 1.9700086 -1971.089 0 13300 -1971.089 -1971.089 0.17001174 0.07635429 0.16988232 0.26379862 -1971.089 0 13400 -1971.089 -1971.089 0.13655513 0.081120019 0.12939388 0.19915149 -1971.089 0 13500 -1971.089 -1971.089 3.1895605e-05 3.280179e-05 3.1560115e-05 3.1324911e-05 -1971.089 0 13588 -1971.089 -1971.089 6.3223618e-07 5.6018624e-07 2.6955701e-07 1.0669653e-06 -1971.089 0 Loop time of 1.43352 on 1 procs for 503 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 = -1971.08876117 -1971.08902807 -1971.08902807 Force two-norm initial, final = 0.958221 1.08456e-09 Force max component initial, final = 0.836023 9.25397e-10 Final line search alpha, max atom move = 1 9.25397e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.078 | 1.078 | 1.078 | 0.0 | 75.20 Neigh | 0.14722 | 0.14722 | 0.14722 | 0.0 | 10.27 Comm | 0.047924 | 0.047924 | 0.047924 | 0.0 | 3.34 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.04 Other | | 0.1597 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 13588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13588 -1971.3223 -1971.3223 -1375.3201 952.34646 -1432.3095 -3645.9974 -1971.3223 0 13600 -1971.3255 -1971.3255 -78.891953 -81.39346 -133.11158 -22.170816 -1971.3255 0 13700 -1971.3263 -1971.3263 67.494117 49.448555 50.681549 102.35225 -1971.3263 0 13800 -1971.3263 -1971.3263 1.6380234 3.0770791 2.7119317 -0.87494075 -1971.3263 0 13900 -1971.3263 -1971.3263 -1.0765477 4.1323736 -2.7694866 -4.5925303 -1971.3263 0 14000 -1971.3263 -1971.3263 -0.0073822573 0.16887529 -0.047405144 -0.14361692 -1971.3263 0 14048 -1971.3263 -1971.3263 -0.20915326 -0.04294413 -0.24336007 -0.34115558 -1971.3263 0 Loop time of 1.0956 on 1 procs for 460 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 = -1971.32227278 -1971.32627265 -1971.32627265 Force two-norm initial, final = 3.64325 0.000368705 Force max component initial, final = 3.16216 0.000295886 Final line search alpha, max atom move = 1 0.000295886 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76729 | 0.76729 | 0.76729 | 0.0 | 70.03 Neigh | 0.17175 | 0.17175 | 0.17175 | 0.0 | 15.68 Comm | 0.061754 | 0.061754 | 0.061754 | 0.0 | 5.64 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.05 Other | | 0.09414 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 14048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14048 -1971.7186 -1971.7186 -2234.5156 1850.0183 -2476.4184 -6077.1468 -1971.7186 0 14100 -1971.7295 -1971.7295 267.53993 -106.57469 320.70402 588.49047 -1971.7295 0 14200 -1971.7299 -1971.7299 143.30053 70.372339 14.392079 345.13718 -1971.7299 0 14300 -1971.7299 -1971.7299 0.7923799 3.9475103 1.2378479 -2.8082185 -1971.7299 0 14400 -1971.7299 -1971.7299 -8.2492583 -3.5727621 -11.677672 -9.4973406 -1971.7299 0 14500 -1971.7299 -1971.7299 0.074764226 0.52314853 1.3581229 -1.6569787 -1971.7299 0 14600 -1971.7299 -1971.7299 0.045357422 0.02649842 0.061968569 0.047605277 -1971.7299 0 14700 -1971.7299 -1971.7299 -0.0060745728 -0.035695368 0.014661061 0.0028105887 -1971.7299 0 14800 -1971.7299 -1971.7299 -5.0371937e-05 1.8023474e-05 -0.00018087995 1.1740661e-05 -1971.7299 0 14900 -1971.7299 -1971.7299 9.2799823e-08 1.8598732e-07 4.9363377e-07 -4.0122163e-07 -1971.7299 0 14935 -1971.7299 -1971.7299 4.3605221e-08 3.1152888e-08 6.4466282e-08 3.5196492e-08 -1971.7299 0 Loop time of 2.4566 on 1 procs for 887 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 = -1971.71861374 -1971.72989041 -1971.72989041 Force two-norm initial, final = 6.15727 7.45807e-11 Force max component initial, final = 5.27021 5.59003e-11 Final line search alpha, max atom move = 1 5.59003e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9042 | 1.9042 | 1.9042 | 0.0 | 77.51 Neigh | 0.30024 | 0.30024 | 0.30024 | 0.0 | 12.22 Comm | 0.067276 | 0.067276 | 0.067276 | 0.0 | 2.74 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.021017 | 0.021017 | 0.021017 | 0.0 | 0.86 Other | | 0.1636 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 14935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14935 -1972.2558 -1972.2558 -3084.0242 2397.0214 -3499.2484 -8149.8455 -1972.2558 0 15000 -1972.2759 -1972.2759 15.590638 -23.136425 18.512196 51.396143 -1972.2759 0 15100 -1972.2764 -1972.2764 1.3940445 -4.8764762 -18.100205 27.158814 -1972.2764 0 15200 -1972.2764 -1972.2764 -2.3532689 3.4563866 -2.9651824 -7.5510109 -1972.2764 0 15300 -1972.2764 -1972.2764 -9.6622177 -1.5011662 -16.310323 -11.175164 -1972.2764 0 15400 -1972.2764 -1972.2764 0.95105399 -0.32072338 3.3238822 -0.1499968 -1972.2764 0 15500 -1972.2764 -1972.2764 0.48965681 -0.030588527 1.6062031 -0.10664411 -1972.2764 0 15600 -1972.2764 -1972.2764 0.012735138 -0.11906551 -0.16963057 0.3269015 -1972.2764 0 15700 -1972.2764 -1972.2764 -0.005879342 -0.0094802706 0.015125536 -0.023283291 -1972.2764 0 15712 -1972.2764 -1972.2764 -0.0039730215 -0.018331054 -0.0028950602 0.0093070493 -1972.2764 0 Loop time of 2.38409 on 1 procs for 777 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 = -1972.2558087 -1972.27644825 -1972.27644825 Force two-norm initial, final = 8.29447 3.40488e-05 Force max component initial, final = 7.06673 1.58906e-05 Final line search alpha, max atom move = 1 1.58906e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7268 | 1.7268 | 1.7268 | 0.0 | 72.43 Neigh | 0.30148 | 0.30148 | 0.30148 | 0.0 | 12.65 Comm | 0.16406 | 0.16406 | 0.16406 | 0.0 | 6.88 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.04 Other | | 0.1906 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 15712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15712 -1972.8949 -1972.8949 -3607.128 3186.7135 -4482.5032 -9525.5943 -1972.8949 0 15800 -1972.9232 -1972.9232 -249.96024 -27.259784 -232.26452 -490.3564 -1972.9232 0 15900 -1972.9236 -1972.9236 -53.263756 -109.04888 -14.756438 -35.985953 -1972.9236 0 16000 -1972.9237 -1972.9237 -5.2152153 -25.545411 10.397883 -0.49811793 -1972.9237 0 16100 -1972.9237 -1972.9237 0.9044807 1.6438875 4.386363 -3.3168084 -1972.9237 0 16200 -1972.9237 -1972.9237 -2.4032236 -1.076649 -1.8630408 -4.2699809 -1972.9237 0 16300 -1972.9237 -1972.9237 -0.12558659 0.65150448 -1.2191443 0.19088011 -1972.9237 0 16400 -1972.9237 -1972.9237 -0.38799927 0.16516666 -0.92830798 -0.40085649 -1972.9237 0 16500 -1972.9237 -1972.9237 -0.0087644212 -0.061655624 0.11327743 -0.077915067 -1972.9237 0 16600 -1972.9237 -1972.9237 -0.0013168993 0.0017020486 -0.0038463549 -0.0018063916 -1972.9237 0 16700 -1972.9237 -1972.9237 -0.00043318195 -0.00088427457 0.00056445403 -0.00097972531 -1972.9237 0 16800 -1972.9237 -1972.9237 -1.3645147e-05 -8.3092701e-06 -1.9561797e-05 -1.3064375e-05 -1972.9237 0 16882 -1972.9237 -1972.9237 -2.9342592e-08 -2.1411319e-08 -2.437385e-08 -4.2242607e-08 -1972.9237 0 Loop time of 4.13868 on 1 procs for 1170 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 = -1972.8948542 -1972.92367343 -1972.92367343 Force two-norm initial, final = 9.91507 1.1673e-10 Force max component initial, final = 8.25811 3.66235e-11 Final line search alpha, max atom move = 1 3.66235e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0448 | 3.0448 | 3.0448 | 0.0 | 73.57 Neigh | 0.54192 | 0.54192 | 0.54192 | 0.0 | 13.09 Comm | 0.14364 | 0.14364 | 0.14364 | 0.0 | 3.47 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.03 Other | | 0.4067 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 224 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 : 16882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16882 -1973.5681 -1973.5681 -3874.6598 3960.6942 -5388.7383 -10195.935 -1973.5681 0 16900 -1973.5954 -1973.5954 582.86126 1096.5535 2229.3256 -1577.2953 -1973.5954 0 17000 -1973.6 -1973.6 -262.00638 -447.96626 101.7746 -439.82747 -1973.6 0 17100 -1973.6001 -1973.6001 -39.666098 -53.904605 -43.053421 -22.040267 -1973.6001 0 17200 -1973.6001 -1973.6001 -6.055067 -13.4649 1.752861 -6.4531615 -1973.6001 0 17300 -1973.6001 -1973.6001 -0.069777116 2.0402195 1.231486 -3.4810368 -1973.6001 0 17400 -1973.6001 -1973.6001 -0.034448793 -0.17429479 -0.0032073564 0.074155772 -1973.6001 0 17500 -1973.6001 -1973.6001 0.0054369427 0.0039906185 0.0080167491 0.0043034606 -1973.6001 0 17600 -1973.6001 -1973.6001 -1.6555648e-07 1.6869468e-05 2.8540062e-06 -2.0220144e-05 -1973.6001 0 17677 -1973.6001 -1973.6001 -5.6143488e-07 -8.0594622e-07 -2.9377615e-07 -5.8458227e-07 -1973.6001 0 Loop time of 1.8348 on 1 procs for 795 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 = -1973.56813642 -1973.60011875 -1973.60011875 Force two-norm initial, final = 10.9412 9.00863e-10 Force max component initial, final = 8.83735 6.98274e-10 Final line search alpha, max atom move = 1 6.98274e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3837 | 1.3837 | 1.3837 | 0.0 | 75.41 Neigh | 0.22239 | 0.22239 | 0.22239 | 0.0 | 12.12 Comm | 0.070879 | 0.070879 | 0.070879 | 0.0 | 3.86 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.05 Other | | 0.1568 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 17677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17677 -1974.1627 -1974.1627 -3261.7494 4864.0845 -6123.8113 -8525.5213 -1974.1627 0 17700 -1974.1849 -1974.1849 -192.96075 -166.06636 -22.744493 -390.07139 -1974.1849 0 17800 -1974.1869 -1974.1869 -177.58359 -209.19058 -141.57906 -181.98112 -1974.1869 0 17900 -1974.1869 -1974.1869 -10.437984 -29.414016 -9.9096231 8.0096876 -1974.1869 0 18000 -1974.187 -1974.187 0.39645202 -0.78152817 0.76153579 1.2093484 -1974.187 0 18100 -1974.187 -1974.187 -1.1816483 -0.99456578 0.35545221 -2.9058315 -1974.187 0 18200 -1974.187 -1974.187 0.019305874 0.060468677 -0.085975112 0.083424058 -1974.187 0 18300 -1974.187 -1974.187 5.7318617e-05 0.00059578919 -0.00025063714 -0.0001731962 -1974.187 0 18400 -1974.187 -1974.187 -1.8724025e-06 1.6341912e-05 4.7508925e-06 -2.6710012e-05 -1974.187 0 18500 -1974.187 -1974.187 -8.0208627e-08 2.0737847e-07 -4.4215011e-07 -5.8542374e-09 -1974.187 0 18600 -1974.187 -1974.187 -2.3429483e-08 -1.9897338e-08 4.1244267e-08 -9.1635377e-08 -1974.187 0 18662 -1974.187 -1974.187 -6.3352321e-09 4.0738171e-08 -4.4259338e-08 -1.548453e-08 -1974.187 0 Loop time of 2.68279 on 1 procs for 985 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 = -1974.16274444 -1974.18695139 -1974.18695139 Force two-norm initial, final = 10.3236 5.81188e-11 Force max component initial, final = 7.38784 3.8353e-11 Final line search alpha, max atom move = 1 3.8353e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.125 | 2.125 | 2.125 | 0.0 | 79.21 Neigh | 0.22595 | 0.22595 | 0.22595 | 0.0 | 8.42 Comm | 0.077933 | 0.077933 | 0.077933 | 0.0 | 2.90 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.04 Other | | 0.2525 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 168 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 : 18662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18662 -1974.5121 -1974.5121 -1847.7935 5847.1682 -6496.5801 -4893.9687 -1974.5121 0 18700 -1974.5206 -1974.5206 -109.03361 -124.94004 -183.80835 -18.352435 -1974.5206 0 18800 -1974.5211 -1974.5211 -8.1253341 -9.6558254 -7.1253979 -7.594779 -1974.5211 0 18900 -1974.5211 -1974.5211 -16.907051 -73.730745 -16.079272 39.088865 -1974.5211 0 19000 -1974.5211 -1974.5211 1.0772076 0.2555048 0.29930276 2.6768153 -1974.5211 0 19100 -1974.5211 -1974.5211 0.018496118 -0.47461325 0.11432617 0.41577544 -1974.5211 0 19200 -1974.5211 -1974.5211 -1.4205528 -0.65736258 -1.6406332 -1.9636626 -1974.5211 0 19300 -1974.5211 -1974.5211 -0.21031902 -0.19639704 -0.13963745 -0.29492259 -1974.5211 0 19400 -1974.5211 -1974.5211 -0.027218373 0.03942558 -0.12842024 0.0073395433 -1974.5211 0 19500 -1974.5211 -1974.5211 -0.00031082716 -0.0040205577 0.0040469306 -0.00095885443 -1974.5211 0 19600 -1974.5211 -1974.5211 -7.8302117e-06 2.8592074e-05 1.8768318e-05 -7.0851028e-05 -1974.5211 0 19700 -1974.5211 -1974.5211 -8.2403846e-07 7.661554e-06 3.5957205e-06 -1.372939e-05 -1974.5211 0 19704 -1974.5211 -1974.5211 -1.766182e-06 -5.1922123e-06 -3.9072677e-06 3.800934e-06 -1974.5211 0 Loop time of 2.89254 on 1 procs for 1042 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 = -1974.51209987 -1974.52108226 -1974.52108226 Force two-norm initial, final = 8.79485 8.08087e-09 Force max component initial, final = 5.6286 4.4968e-09 Final line search alpha, max atom move = 1 4.4968e-09 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2399 | 2.2399 | 2.2399 | 0.0 | 77.44 Neigh | 0.24111 | 0.24111 | 0.24111 | 0.0 | 8.34 Comm | 0.10524 | 0.10524 | 0.10524 | 0.0 | 3.64 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.04 Other | | 0.3048 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 19704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19704 -1974.4256 -1974.4256 538.75547 6560.8725 -6385.4364 1440.8302 -1974.4256 0 19800 -1974.4278 -1974.4278 21.321825 -107.3045 167.55413 3.7158517 -1974.4278 0 19900 -1974.4278 -1974.4278 -3.770188 -5.247311 -7.0591805 0.99592753 -1974.4278 0 20000 -1974.4278 -1974.4278 -0.57994076 -0.6953383 -2.7857854 1.7413014 -1974.4278 0 20100 -1974.4278 -1974.4278 -0.010009351 0.09398405 -0.25481179 0.13079969 -1974.4278 0 20200 -1974.4278 -1974.4278 0.01954627 0.013012839 0.027482088 0.018143883 -1974.4278 0 20300 -1974.4278 -1974.4278 0.0003260694 0.0014743183 -0.00029581985 -0.00020029029 -1974.4278 0 20400 -1974.4278 -1974.4278 4.1174204e-07 -4.7524693e-07 5.9707221e-07 1.1134008e-06 -1974.4278 0 20500 -1974.4278 -1974.4278 3.0328694e-07 5.6494404e-07 4.7699437e-07 -1.3207759e-07 -1974.4278 0 20600 -1974.4278 -1974.4278 7.6283149e-08 1.6463493e-08 1.2562917e-07 8.6756781e-08 -1974.4278 0 20629 -1974.4278 -1974.4278 6.8715707e-09 1.4635896e-08 -1.3938662e-08 1.9917478e-08 -1974.4278 0 Loop time of 2.75902 on 1 procs for 925 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 = -1974.42564198 -1974.42779769 -1974.42779769 Force two-norm initial, final = 8.03989 4.09162e-11 Force max component initial, final = 5.68372 1.72544e-11 Final line search alpha, max atom move = 1 1.72544e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1904 | 2.1904 | 2.1904 | 0.0 | 79.39 Neigh | 0.20198 | 0.20198 | 0.20198 | 0.0 | 7.32 Comm | 0.11329 | 0.11329 | 0.11329 | 0.0 | 4.11 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.04 Other | | 0.2521 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 20629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20629 -1973.7669 -1973.7669 3717.1461 6803.3182 -5685.2218 10033.342 -1973.7669 0 20700 -1973.7969 -1973.7969 91.835583 1204.199 -135.38903 -793.30325 -1973.7969 0 20800 -1973.7973 -1973.7973 15.050964 3.6840388 -44.354177 85.82303 -1973.7973 0 20900 -1973.7973 -1973.7973 -38.13622 -51.948996 -96.862239 34.402574 -1973.7973 0 21000 -1973.7974 -1973.7974 -1.2841324 -0.85199664 -1.5394612 -1.4609395 -1973.7974 0 21100 -1973.7974 -1973.7974 0.89266426 0.99696059 1.0525727 0.62845953 -1973.7974 0 21200 -1973.7974 -1973.7974 0.0023481378 0.0035958698 0.0021715217 0.0012770219 -1973.7974 0 21300 -1973.7974 -1973.7974 -1.0308681e-06 2.5390362e-05 2.22861e-05 -5.0769067e-05 -1973.7974 0 21400 -1973.7974 -1973.7974 -1.8723053e-07 2.7530051e-07 -3.7951368e-07 -4.5747842e-07 -1973.7974 0 21499 -1973.7974 -1973.7974 1.5499717e-08 -7.5554244e-09 4.3616219e-08 1.0438357e-08 -1973.7974 0 Loop time of 3.16571 on 1 procs for 870 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 = -1973.76688843 -1973.79735125 -1973.79735125 Force two-norm initial, final = 11.963 4.49393e-11 Force max component initial, final = 8.69219 3.78032e-11 Final line search alpha, max atom move = 1 3.78032e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2365 | 2.2365 | 2.2365 | 0.0 | 70.65 Neigh | 0.48846 | 0.48846 | 0.48846 | 0.0 | 15.43 Comm | 0.13331 | 0.13331 | 0.13331 | 0.0 | 4.21 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.03 Other | | 0.3063 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 21499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21499 -1972.5545 -1972.5545 7030.7974 6392.0073 -4493.7069 19194.092 -1972.5545 0 21500 -1972.5603 -1972.5603 -4885.032 -4000.9806 -6815.289 -3838.8264 -1972.5603 0 21600 -1972.6553 -1972.6553 -106.13322 -44.63704 -23.282762 -250.47987 -1972.6553 0 21700 -1972.6555 -1972.6555 13.692259 6.6992174 20.619262 13.758298 -1972.6555 0 21800 -1972.6556 -1972.6556 7.8574662 9.2513717 7.6687935 6.6522333 -1972.6556 0 21900 -1972.6556 -1972.6556 -0.40308399 -0.35091748 -0.36209352 -0.49624097 -1972.6556 0 22000 -1972.6556 -1972.6556 -0.00046485141 -0.0026323181 -0.0012026937 0.0024404576 -1972.6556 0 22100 -1972.6556 -1972.6556 0.0006025135 0.00029870281 0.00046145658 0.0010473811 -1972.6556 0 22200 -1972.6556 -1972.6556 1.051061e-06 2.347968e-06 1.5956914e-06 -7.9047641e-07 -1972.6556 0 22292 -1972.6556 -1972.6556 -7.774694e-07 -8.9654142e-07 -6.9130818e-07 -7.4455859e-07 -1972.6556 0 Loop time of 2.60485 on 1 procs for 793 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 = -1972.55448261 -1972.65556033 -1972.65556033 Force two-norm initial, final = 18.7984 1.56567e-09 Force max component initial, final = 16.6317 7.77079e-10 Final line search alpha, max atom move = 1 7.77079e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9171 | 1.9171 | 1.9171 | 0.0 | 73.60 Neigh | 0.38768 | 0.38768 | 0.38768 | 0.0 | 14.88 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 4.18 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.03 Other | | 0.1901 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 Neighbor list builds = 230 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 : 22292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22292 -1970.9694 -1970.9694 9678.9496 5192.6277 -3195.4255 27039.647 -1970.9694 0 22300 -1971.0981 -1971.0981 -7598.9455 -12178.136 -3843.3986 -6775.3014 -1971.0981 0 22400 -1971.1528 -1971.1528 -17.045181 63.115648 -18.991204 -95.259988 -1971.1528 0 22500 -1971.1532 -1971.1532 -7.1796435 -8.2018538 -9.8810787 -3.455998 -1971.1532 0 22600 -1971.1532 -1971.1532 6.7825343 2.0939384 9.0677543 9.1859102 -1971.1532 0 22700 -1971.1532 -1971.1532 0.45860529 0.18432442 0.63070951 0.56078193 -1971.1532 0 22800 -1971.1532 -1971.1532 0.15407744 0.11338325 0.31637498 0.032474073 -1971.1532 0 22900 -1971.1532 -1971.1532 0.30861248 1.1429864 -0.96046921 0.74332029 -1971.1532 0 23000 -1971.1532 -1971.1532 0.40444205 0.50708711 -0.091455745 0.79769479 -1971.1532 0 23100 -1971.1532 -1971.1532 -0.027093274 -0.064082113 0.073060506 -0.090258216 -1971.1532 0 23200 -1971.1532 -1971.1532 0.00061942335 -0.0012511987 -0.00026366495 0.0033731337 -1971.1532 0 23300 -1971.1532 -1971.1532 0.00053428757 0.00047005265 0.0071263557 -0.0059935457 -1971.1532 0 23400 -1971.1532 -1971.1532 -1.7680754e-05 -4.8476289e-06 2.0916494e-06 -5.0286282e-05 -1971.1532 0 23401 -1971.1532 -1971.1532 1.4711792e-05 -5.9047714e-05 -8.9539098e-05 0.00019272219 -1971.1532 0 Loop time of 2.51441 on 1 procs for 1109 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.96943277 -1971.15321654 -1971.15321654 Force two-norm initial, final = 25.2142 2.08711e-07 Force max component initial, final = 23.4384 1.67033e-07 Final line search alpha, max atom move = 1 1.67033e-07 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8719 | 1.8719 | 1.8719 | 0.0 | 74.45 Neigh | 0.30951 | 0.30951 | 0.30951 | 0.0 | 12.31 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 4.13 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.05 Other | | 0.2276 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 23401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23401 -1969.246 -1969.246 10874.056 3589.5145 -2091.0727 31123.728 -1969.246 0 23500 -1969.4808 -1969.4808 -28.875456 -111.9734 25.547244 -0.20021635 -1969.4808 0 23600 -1969.4818 -1969.4818 -55.492095 279.99481 -501.48528 55.014185 -1969.4818 0 23700 -1969.482 -1969.482 -4.7866309 4.7797941 -20.785727 1.6460399 -1969.482 0 23800 -1969.482 -1969.482 0.65638049 1.6113843 -1.1006983 1.4584555 -1969.482 0 23900 -1969.482 -1969.482 1.4571763 -3.2280366 5.75234 1.8472254 -1969.482 0 24000 -1969.482 -1969.482 -0.0048549572 -0.0009264233 0.0020688159 -0.015707264 -1969.482 0 24089 -1969.482 -1969.482 0.0020325216 0.0012520219 0.0084811528 -0.0036356099 -1969.482 0 Loop time of 1.82322 on 1 procs for 688 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 = -1969.24602806 -1969.48200114 -1969.48200114 Force two-norm initial, final = 28.6101 9.04943e-06 Force max component initial, final = 26.9924 7.35991e-06 Final line search alpha, max atom move = 1 7.35991e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1816 | 1.1816 | 1.1816 | 0.0 | 64.81 Neigh | 0.40966 | 0.40966 | 0.40966 | 0.0 | 22.47 Comm | 0.060475 | 0.060475 | 0.060475 | 0.0 | 3.32 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.04 Other | | 0.1706 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 244 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24089 -1967.5555 -1967.5555 11220.606 2219.8732 -1224.9306 32666.876 -1967.5555 0 24100 -1967.7582 -1967.7582 -1038.6646 -391.57024 -1345.9468 -1378.4768 -1967.7582 0 24200 -1967.8039 -1967.8039 -29.831202 234.95578 -296.60866 -27.840722 -1967.8039 0 24300 -1967.805 -1967.805 -53.591718 -115.69448 2.4014874 -47.482158 -1967.805 0 24400 -1967.805 -1967.805 2.2716904 -7.7054746 10.26618 4.2543656 -1967.805 0 24500 -1967.805 -1967.805 -5.8747657 -2.7659399 -18.05983 3.2014732 -1967.805 0 24600 -1967.805 -1967.805 1.7006177 1.8900126 1.6549298 1.5569106 -1967.805 0 24700 -1967.805 -1967.805 -1.8857137 -0.94275383 -2.0755296 -2.6388577 -1967.805 0 24719 -1967.805 -1967.805 -1.3413045 -1.4865593 -1.2490061 -1.2883482 -1967.805 0 Loop time of 1.80515 on 1 procs for 630 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 = -1967.5554751 -1967.80503832 -1967.80503832 Force two-norm initial, final = 29.8269 0.00223893 Force max component initial, final = 28.3478 0.00129099 Final line search alpha, max atom move = 1 0.00129099 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1749 | 1.1749 | 1.1749 | 0.0 | 65.08 Neigh | 0.39136 | 0.39136 | 0.39136 | 0.0 | 21.68 Comm | 0.090768 | 0.090768 | 0.090768 | 0.0 | 5.03 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.04 Other | | 0.1472 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 298 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24719 -1965.9936 -1965.9936 10490.88 639.53318 -690.5317 31523.637 -1965.9936 0 24800 -1966.2213 -1966.2213 -199.60998 -659.72684 4.743763 56.15313 -1966.2213 0 24900 -1966.2236 -1966.2236 -35.818174 -55.301988 -14.652932 -37.499601 -1966.2236 0 25000 -1966.2236 -1966.2236 -9.3347609 22.458148 -41.009829 -9.452602 -1966.2236 0 25100 -1966.2236 -1966.2236 -2.9927876 -1.204272 -2.0291409 -5.7449501 -1966.2236 0 25170 -1966.2236 -1966.2236 0.032760113 0.30592689 0.079036932 -0.28668348 -1966.2236 0 Loop time of 1.98773 on 1 procs for 451 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 = -1965.99357196 -1966.22364265 -1966.22364265 Force two-norm initial, final = 28.7051 0.000419653 Force max component initial, final = 27.3732 0.000265848 Final line search alpha, max atom move = 1 0.000265848 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1522 | 1.1522 | 1.1522 | 0.0 | 57.97 Neigh | 0.61552 | 0.61552 | 0.61552 | 0.0 | 30.97 Comm | 0.081266 | 0.081266 | 0.081266 | 0.0 | 4.09 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.03 Other | | 0.138 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 221 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 : 25170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25170 -1964.5971 -1964.5971 9616.672 -116.16404 -341.69661 29307.877 -1964.5971 0 25200 -1964.7775 -1964.7775 291.85477 217.15136 147.45399 510.95895 -1964.7775 0 25300 -1964.7937 -1964.7937 -139.14267 -61.219158 -198.7183 -157.49056 -1964.7937 0 25400 -1964.7937 -1964.7937 -7.9376809 -8.1442165 -19.030252 3.3614264 -1964.7937 0 25500 -1964.7938 -1964.7938 3.3060955 3.9322174 -20.791458 26.777528 -1964.7938 0 25600 -1964.7938 -1964.7938 -1.6160916 -1.4178293 -3.8574505 0.42700505 -1964.7938 0 25700 -1964.7938 -1964.7938 0.72823176 2.7429205 0.032962956 -0.59118814 -1964.7938 0 25800 -1964.7938 -1964.7938 0.12051896 0.0030561371 0.4361285 -0.077627753 -1964.7938 0 25900 -1964.7938 -1964.7938 0.0044602176 0.0047612761 0.0047161248 0.0039032519 -1964.7938 0 26000 -1964.7938 -1964.7938 2.098603e-06 1.9382181e-06 2.2421437e-06 2.1154473e-06 -1964.7938 0 26091 -1964.7938 -1964.7938 -9.8296377e-09 -2.5911277e-08 2.0435263e-08 -2.4012899e-08 -1964.7938 0 Loop time of 1.98679 on 1 procs for 921 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 = -1964.59707755 -1964.79377295 -1964.79377295 Force two-norm initial, final = 26.6498 1.81142e-10 Force max component initial, final = 25.4652 4.91971e-11 Final line search alpha, max atom move = 1 4.91971e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 70.40 Neigh | 0.31367 | 0.31367 | 0.31367 | 0.0 | 15.79 Comm | 0.070514 | 0.070514 | 0.070514 | 0.0 | 3.55 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.05 Other | | 0.2027 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 241 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 : 26091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26091 -1963.3816 -1963.3816 8557.9115 -633.97505 -139.30999 26447.019 -1963.3816 0 26100 -1963.5065 -1963.5065 -8663.6741 -6854.2693 -14892.599 -4244.1535 -1963.5065 0 26200 -1963.5394 -1963.5394 49.842051 46.329859 60.722516 42.473779 -1963.5394 0 26300 -1963.5397 -1963.5397 -6.5012946 -2.6749499 -8.7507717 -8.0781621 -1963.5397 0 26400 -1963.5397 -1963.5397 -9.4478121 -3.1657338 -1.241964 -23.935739 -1963.5397 0 26500 -1963.5397 -1963.5397 -0.8397646 11.829327 10.349244 -24.697865 -1963.5397 0 26600 -1963.5397 -1963.5397 0.31602368 0.27853885 0.078745097 0.5907871 -1963.5397 0 26642 -1963.5397 -1963.5397 0.03260491 0.12321024 0.080860316 -0.10625582 -1963.5397 0 Loop time of 1.33252 on 1 procs for 551 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 = -1963.38161199 -1963.53971747 -1963.53971747 Force two-norm initial, final = 24.0201 0.000167008 Force max component initial, final = 22.9935 0.00010719 Final line search alpha, max atom move = 1 0.00010719 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88519 | 0.88519 | 0.88519 | 0.0 | 66.43 Neigh | 0.30325 | 0.30325 | 0.30325 | 0.0 | 22.76 Comm | 0.048063 | 0.048063 | 0.048063 | 0.0 | 3.61 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.05 Other | | 0.09518 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 229 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 : 26642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26642 -1962.3455 -1962.3455 7330.985 -898.40681 -26.439211 22917.801 -1962.3455 0 26700 -1962.4628 -1962.4628 151.92074 428.30936 4.1344782 23.318375 -1962.4628 0 26800 -1962.4655 -1962.4655 74.220854 1006.778 -18.551944 -765.56347 -1962.4655 0 26900 -1962.4656 -1962.4656 -36.210912 -23.726573 -44.157607 -40.748556 -1962.4656 0 27000 -1962.4656 -1962.4656 -4.7090334 -4.8868522 5.2415653 -14.481813 -1962.4656 0 27100 -1962.4656 -1962.4656 -1.7536091 -6.5605521 1.3821696 -0.08244487 -1962.4656 0 27200 -1962.4656 -1962.4656 1.7935453 1.8055744 2.4692874 1.1057741 -1962.4656 0 27277 -1962.4656 -1962.4656 -0.30435905 0.21280452 0.093349722 -1.2192314 -1962.4656 0 Loop time of 1.6843 on 1 procs for 635 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 = -1962.34554183 -1962.4655837 -1962.4655837 Force two-norm initial, final = 20.8172 0.00120225 Force max component initial, final = 19.9363 0.00106061 Final line search alpha, max atom move = 1 0.00106061 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1507 | 1.1507 | 1.1507 | 0.0 | 68.32 Neigh | 0.36759 | 0.36759 | 0.36759 | 0.0 | 21.82 Comm | 0.053493 | 0.053493 | 0.053493 | 0.0 | 3.18 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.04 Other | | 0.1116 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 245 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 : 27277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27277 -1961.4782 -1961.4782 6091.2563 -1099.1648 32.051647 19340.882 -1961.4782 0 27300 -1961.5559 -1961.5559 766.40269 1726.0427 -501.96804 1075.1335 -1961.5559 0 27400 -1961.5647 -1961.5647 -36.531115 -20.328166 -247.00659 157.74141 -1961.5647 0 27500 -1961.5648 -1961.5648 135.30732 305.45858 -161.69719 262.16057 -1961.5648 0 27600 -1961.5648 -1961.5648 41.810194 68.259901 15.785366 41.385316 -1961.5648 0 27700 -1961.5648 -1961.5648 0.4429303 0.44440945 0.8066219 0.07775956 -1961.5648 0 27800 -1961.5648 -1961.5648 0.25174551 0.12542473 0.23048418 0.39932764 -1961.5648 0 27900 -1961.5648 -1961.5648 -0.00067920993 -0.22746663 -0.0682328 0.2936618 -1961.5648 0 28000 -1961.5648 -1961.5648 0.0005866223 0.020910979 -0.038897842 0.01974673 -1961.5648 0 28100 -1961.5648 -1961.5648 0.045788279 0.078842484 0.044870394 0.013651959 -1961.5648 0 28200 -1961.5648 -1961.5648 0.00010629397 -0.0002038964 0.00063320572 -0.0001104274 -1961.5648 0 28300 -1961.5648 -1961.5648 -2.5534861e-05 -9.2480136e-06 -6.8445978e-05 1.0894099e-06 -1961.5648 0 28400 -1961.5648 -1961.5648 9.1930084e-07 -4.2127703e-08 1.5597658e-06 1.2402644e-06 -1961.5648 0 28448 -1961.5648 -1961.5648 4.8347596e-08 3.4573975e-07 -8.614484e-08 -1.1455212e-07 -1961.5648 0 Loop time of 2.58785 on 1 procs for 1171 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 = -1961.47817047 -1961.56481655 -1961.56481655 Force two-norm initial, final = 17.5774 3.50267e-10 Force max component initial, final = 16.8332 3.01056e-10 Final line search alpha, max atom move = 1 3.01056e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9371 | 1.9371 | 1.9371 | 0.0 | 74.85 Neigh | 0.24288 | 0.24288 | 0.24288 | 0.0 | 9.39 Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 5.56 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.05 Other | | 0.2623 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 28448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28448 -1960.7695 -1960.7695 4887.4853 -1226.3828 40.891865 15847.947 -1960.7695 0 28500 -1960.8268 -1960.8268 -1215.2021 -2080.393 -1387.5869 -177.6265 -1960.8268 0 28600 -1960.8286 -1960.8286 -25.425 37.872094 -41.561528 -72.585566 -1960.8286 0 28700 -1960.8286 -1960.8286 5.3206911 5.4305898 6.5759586 3.9555249 -1960.8286 0 28800 -1960.8286 -1960.8286 9.0298827 20.3878 3.0657797 3.6360683 -1960.8286 0 28900 -1960.8286 -1960.8286 -0.45324078 0.039585427 -1.8504819 0.45117413 -1960.8286 0 29000 -1960.8286 -1960.8286 0.027452793 0.7300772 -0.26671779 -0.38100103 -1960.8286 0 29100 -1960.8286 -1960.8286 -0.3018831 -0.81922899 0.79269343 -0.87911373 -1960.8286 0 29200 -1960.8286 -1960.8286 -0.039974948 -0.036263573 -0.12016037 0.036499103 -1960.8286 0 29300 -1960.8286 -1960.8286 -0.0086297772 -0.0040441836 -0.01118175 -0.010663398 -1960.8286 0 29400 -1960.8286 -1960.8286 1.4331336e-05 0.00014373087 -2.4091653e-05 -7.6645212e-05 -1960.8286 0 29500 -1960.8286 -1960.8286 7.2125999e-07 5.6672386e-07 2.81314e-07 1.3157421e-06 -1960.8286 0 29545 -1960.8286 -1960.8286 -5.8039673e-07 -7.0296518e-07 -4.718982e-07 -5.663268e-07 -1960.8286 0 Loop time of 3.43159 on 1 procs for 1097 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 = -1960.76949114 -1960.82858382 -1960.82858382 Force two-norm initial, final = 14.4178 1.03773e-09 Force max component initial, final = 13.7991 6.12328e-10 Final line search alpha, max atom move = 1 6.12328e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6045 | 2.6045 | 2.6045 | 0.0 | 75.90 Neigh | 0.47977 | 0.47977 | 0.47977 | 0.0 | 13.98 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 2.93 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.04 Other | | 0.245 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 225 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 : 29545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29545 -1960.2118 -1960.2118 3778.7651 -1135.4605 -29.10775 12500.864 -1960.2118 0 29600 -1960.2479 -1960.2479 -562.77571 -651.93886 -1014.0585 -22.32976 -1960.2479 0 29700 -1960.249 -1960.249 6.3649764 20.791349 -0.82843976 -0.86797974 -1960.249 0 29800 -1960.249 -1960.249 -51.56316 -59.467595 -50.575319 -44.646566 -1960.249 0 29900 -1960.249 -1960.249 0.14588955 0.10014316 0.093744454 0.24378102 -1960.249 0 30000 -1960.249 -1960.249 0.0019283018 0.035842223 0.088582912 -0.11864023 -1960.249 0 30100 -1960.249 -1960.249 -0.14038652 -0.17102199 -0.17202313 -0.078114428 -1960.249 0 30200 -1960.249 -1960.249 -0.005745463 0.062476601 0.008645768 -0.088358758 -1960.249 0 30300 -1960.249 -1960.249 -0.0051660015 -0.0054643027 -0.0066989365 -0.0033347652 -1960.249 0 30400 -1960.249 -1960.249 2.7050959e-07 1.010248e-06 -1.4534176e-07 -5.337753e-08 -1960.249 0 30451 -1960.249 -1960.249 3.9782112e-07 1.2476626e-07 1.4502743e-06 -3.8157716e-07 -1960.249 0 Loop time of 2.57341 on 1 procs for 906 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 = -1960.2117557 -1960.24899571 -1960.24899571 Force two-norm initial, final = 11.3815 1.36928e-09 Force max component initial, final = 10.8887 1.26356e-09 Final line search alpha, max atom move = 1 1.26356e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9581 | 1.9581 | 1.9581 | 0.0 | 76.09 Neigh | 0.24234 | 0.24234 | 0.24234 | 0.0 | 9.42 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 4.40 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.04 Other | | 0.2584 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 30451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30451 -1959.7953 -1959.7953 2918.1655 -713.86699 105.49865 9362.865 -1959.7953 0 30500 -1959.8158 -1959.8158 -59.897559 -84.135386 -103.78913 8.2318425 -1959.8158 0 30600 -1959.8164 -1959.8164 31.094963 89.968295 -27.621471 30.938065 -1959.8164 0 30700 -1959.8164 -1959.8164 -9.5092434 -13.823346 -9.441823 -5.2625615 -1959.8164 0 30800 -1959.8164 -1959.8164 -4.1046187 2.7501127 -18.517937 3.4539686 -1959.8164 0 30900 -1959.8164 -1959.8164 -0.1146982 -0.2607862 -0.079758114 -0.0035502766 -1959.8164 0 31000 -1959.8164 -1959.8164 0.0078254606 0.008872682 0.0018997106 0.012703989 -1959.8164 0 31100 -1959.8164 -1959.8164 -0.00056631898 -0.00079669981 -0.00017755006 -0.00072470707 -1959.8164 0 31200 -1959.8164 -1959.8164 1.0229284e-06 8.955163e-07 3.8961363e-07 1.7836553e-06 -1959.8164 0 31300 -1959.8164 -1959.8164 -2.182651e-07 -3.7771955e-07 1.9524976e-07 -4.7232551e-07 -1959.8164 0 31347 -1959.8164 -1959.8164 3.1865847e-07 6.3901692e-08 4.9891327e-07 3.9316044e-07 -1959.8164 0 Loop time of 2.82796 on 1 procs for 896 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 = -1959.79533675 -1959.81644924 -1959.81644924 Force two-norm initial, final = 8.51123 5.67561e-10 Force max component initial, final = 8.15772 4.34783e-10 Final line search alpha, max atom move = 1 4.34783e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.014 | 2.014 | 2.014 | 0.0 | 71.22 Neigh | 0.44074 | 0.44074 | 0.44074 | 0.0 | 15.59 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 3.80 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.04 Other | | 0.2645 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 31347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31347 -1959.5158 -1959.5158 1832.1072 -636.40952 23.629674 6109.1014 -1959.5158 0 31400 -1959.5248 -1959.5248 -726.47182 -1427.3107 49.259398 -801.36412 -1959.5248 0 31500 -1959.5253 -1959.5253 -95.076797 -11.909463 -71.394611 -201.92632 -1959.5253 0 31600 -1959.5253 -1959.5253 5.2766554 14.966142 3.8660985 -3.0022744 -1959.5253 0 31700 -1959.5253 -1959.5253 2.1664606 0.62478357 0.53372011 5.3408783 -1959.5253 0 31800 -1959.5253 -1959.5253 0.26706643 -0.40183821 0.54070302 0.6623345 -1959.5253 0 31900 -1959.5253 -1959.5253 0.12869541 -0.33852404 0.57410015 0.15051013 -1959.5253 0 32000 -1959.5253 -1959.5253 0.071847423 0.016944683 0.16225924 0.036338342 -1959.5253 0 32100 -1959.5253 -1959.5253 -0.16491447 -0.13307253 -0.15744105 -0.20422981 -1959.5253 0 32200 -1959.5253 -1959.5253 -1.1120904e-05 0.00012120009 -6.6658867e-05 -8.7903933e-05 -1959.5253 0 32300 -1959.5253 -1959.5253 -3.2144931e-06 -3.1333059e-06 -9.7223058e-06 3.2121325e-06 -1959.5253 0 32380 -1959.5253 -1959.5253 2.1730812e-07 -3.2664636e-07 1.2182071e-07 8.5675001e-07 -1959.5253 0 Loop time of 2.92055 on 1 procs for 1033 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.51583172 -1959.52527614 -1959.52527614 Force two-norm initial, final = 5.57504 2.45045e-09 Force max component initial, final = 5.32396 7.46643e-10 Final line search alpha, max atom move = 1 7.46643e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4117 | 2.4117 | 2.4117 | 0.0 | 82.58 Neigh | 0.20065 | 0.20065 | 0.20065 | 0.0 | 6.87 Comm | 0.078812 | 0.078812 | 0.078812 | 0.0 | 2.70 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.04 Other | | 0.228 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 32380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32380 -1959.3683 -1959.3683 1011.2413 -295.79461 24.771177 3304.7473 -1959.3683 0 32400 -1959.3707 -1959.3707 -192.52389 -179.45509 -349.54256 -48.574026 -1959.3707 0 32500 -1959.371 -1959.371 10.231903 3.105172 2.0516601 25.538878 -1959.371 0 32600 -1959.371 -1959.371 3.6899193 -1.2557207 14.867626 -2.5421476 -1959.371 0 32700 -1959.371 -1959.371 -0.31012237 -0.23669587 0.0699132 -0.76358446 -1959.371 0 32800 -1959.371 -1959.371 -0.036235108 0.13930278 -0.29812597 0.050117863 -1959.371 0 32900 -1959.371 -1959.371 -0.0027089051 0.0063817769 -0.012789391 -0.0017191009 -1959.371 0 33000 -1959.371 -1959.371 -0.0021795344 0.011096972 -0.01154821 -0.0060873642 -1959.371 0 33100 -1959.371 -1959.371 -0.00041183739 -0.00098904691 -0.00078974631 0.00054328105 -1959.371 0 33196 -1959.371 -1959.371 3.0975444e-07 -3.2570218e-08 4.6433651e-07 4.9749702e-07 -1959.371 0 Loop time of 2.86637 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 = -1959.36826457 -1959.3709828 -1959.3709828 Force two-norm initial, final = 3.00629 6.18191e-10 Force max component initial, final = 2.88045 4.33624e-10 Final line search alpha, max atom move = 1 4.33624e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1066 | 2.1066 | 2.1066 | 0.0 | 73.49 Neigh | 0.40412 | 0.40412 | 0.40412 | 0.0 | 14.10 Comm | 0.097976 | 0.097976 | 0.097976 | 0.0 | 3.42 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.03 Other | | 0.2565 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 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 : 33196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33196 -1959.3502 -1959.3502 207.15417 118.96767 13.21505 489.27978 -1959.3502 0 33200 -1959.3502 -1959.3502 -230.36842 -454.4249 -443.68924 207.00889 -1959.3502 0 33300 -1959.3502 -1959.3502 -38.564555 -82.99583 -29.054141 -3.6436948 -1959.3502 0 33400 -1959.3502 -1959.3502 -0.15432491 -0.44611272 -0.23556056 0.21869857 -1959.3502 0 33500 -1959.3502 -1959.3502 -0.096640737 -0.22310485 -0.065614135 -0.0012032314 -1959.3502 0 33600 -1959.3502 -1959.3502 -0.077049619 -0.095513946 -0.076239147 -0.059395765 -1959.3502 0 33700 -1959.3502 -1959.3502 -0.00066975631 -0.00081439029 -0.00063470923 -0.00056016943 -1959.3502 0 33793 -1959.3502 -1959.3502 0.0003116682 0.00039575392 0.00032330068 0.00021595001 -1959.3502 0 Loop time of 1.88729 on 1 procs for 597 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 = -1959.35016519 -1959.35022044 -1959.35022044 Force two-norm initial, final = 0.453098 4.85785e-07 Force max component initial, final = 0.426495 3.44974e-07 Final line search alpha, max atom move = 1 3.44974e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 77.78 Neigh | 0.085507 | 0.085507 | 0.085507 | 0.0 | 4.53 Comm | 0.10907 | 0.10907 | 0.10907 | 0.0 | 5.78 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.03 Other | | 0.2239 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33793 -1959.461 -1959.461 -865.24977 117.95887 -259.39092 -2454.3173 -1959.461 0 33800 -1959.462 -1959.462 -166.78014 -237.68252 -194.8387 -67.819205 -1959.462 0 33900 -1959.4625 -1959.4625 4.572326 26.288904 -3.4135086 -9.1584173 -1959.4625 0 34000 -1959.4625 -1959.4625 -2.0024476 -2.4845459 -3.5037905 -0.01900618 -1959.4625 0 34100 -1959.4625 -1959.4625 -0.043199288 -0.047444488 -0.086314258 0.0041608822 -1959.4625 0 34200 -1959.4625 -1959.4625 -0.011953875 -0.028756233 0.0014357393 -0.0085411309 -1959.4625 0 34300 -1959.4625 -1959.4625 -7.2342381e-05 -2.7148018e-05 -0.00013526459 -5.4614539e-05 -1959.4625 0 34400 -1959.4625 -1959.4625 -5.2191602e-05 -4.7938707e-05 1.8171497e-05 -0.0001268076 -1959.4625 0 34437 -1959.4625 -1959.4625 -1.9107458e-06 -1.9549313e-06 -1.5407306e-06 -2.2365754e-06 -1959.4625 0 Loop time of 2.18256 on 1 procs for 644 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 = -1959.46101439 -1959.46251219 -1959.46251219 Force two-norm initial, final = 2.23306 4.54607e-09 Force max component initial, final = 2.13941 1.94959e-09 Final line search alpha, max atom move = 1 1.94959e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7674 | 1.7674 | 1.7674 | 0.0 | 80.98 Neigh | 0.17732 | 0.17732 | 0.17732 | 0.0 | 8.12 Comm | 0.073256 | 0.073256 | 0.073256 | 0.0 | 3.36 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.03 Other | | 0.1637 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 82 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 : 34437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34437 -1959.7034 -1959.7034 -1466.9567 497.55398 17.457765 -4915.8818 -1959.7034 0 34500 -1959.7098 -1959.7098 -188.80242 150.45892 -457.73187 -259.13433 -1959.7098 0 34600 -1959.71 -1959.71 -3.4522017 -9.2666633 19.083405 -20.173347 -1959.71 0 34700 -1959.71 -1959.71 1.9132877 5.4016105 1.9362869 -1.5980343 -1959.71 0 34800 -1959.71 -1959.71 3.6850092 4.3049739 5.3448757 1.405178 -1959.71 0 34869 -1959.71 -1959.71 0.029525325 0.087880548 -0.040303601 0.040999027 -1959.71 0 Loop time of 1.69023 on 1 procs for 432 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 = -1959.70336168 -1959.70998821 -1959.70998821 Force two-norm initial, final = 4.48637 9.41607e-05 Force max component initial, final = 4.28485 7.65893e-05 Final line search alpha, max atom move = 1 7.65893e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0744 | 1.0744 | 1.0744 | 0.0 | 63.56 Neigh | 0.39374 | 0.39374 | 0.39374 | 0.0 | 23.29 Comm | 0.064586 | 0.064586 | 0.064586 | 0.0 | 3.82 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.03 Other | | 0.1569 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 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 : 34869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34869 -1960.0819 -1960.0819 -2430.426 573.84043 -97.256331 -7767.862 -1960.0819 0 34900 -1960.0965 -1960.0965 218.20162 936.03868 -1185.3489 903.91506 -1960.0965 0 35000 -1960.0979 -1960.0979 20.314782 -31.625743 84.830809 7.7392809 -1960.0979 0 35100 -1960.0981 -1960.0981 -4.7679735 -0.65366854 -28.110346 14.460094 -1960.0981 0 35200 -1960.0981 -1960.0981 -0.23286545 -0.74357856 -0.48032529 0.5253075 -1960.0981 0 35300 -1960.0981 -1960.0981 -0.017157799 0.2087726 -0.15449874 -0.10574726 -1960.0981 0 35400 -1960.0981 -1960.0981 0.02413105 0.020635152 0.036123429 0.015634571 -1960.0981 0 35500 -1960.0981 -1960.0981 -0.0064212781 -0.0041136852 -0.017323912 0.0021737627 -1960.0981 0 35600 -1960.0981 -1960.0981 8.3750886e-05 -5.4989973e-05 -0.00050634884 0.00081259147 -1960.0981 0 35700 -1960.0981 -1960.0981 1.0021891e-07 3.2276551e-07 6.9283192e-08 -9.1391983e-08 -1960.0981 0 35777 -1960.0981 -1960.0981 6.4986831e-07 1.0814999e-06 3.1464697e-07 5.5345802e-07 -1960.0981 0 Loop time of 2.8717 on 1 procs for 908 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 = -1960.08189699 -1960.09807792 -1960.09807792 Force two-norm initial, final = 7.05878 1.1005e-09 Force max component initial, final = 6.76988 9.4235e-10 Final line search alpha, max atom move = 1 9.4235e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2623 | 2.2623 | 2.2623 | 0.0 | 78.78 Neigh | 0.26938 | 0.26938 | 0.26938 | 0.0 | 9.38 Comm | 0.08629 | 0.08629 | 0.08629 | 0.0 | 3.00 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.03 Other | | 0.2525 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 35777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35777 -1960.6012 -1960.6012 -3190.7237 809.23122 17.386348 -10398.789 -1960.6012 0 35800 -1960.6271 -1960.6271 328.02279 787.96687 286.1008 -89.999305 -1960.6271 0 35900 -1960.6308 -1960.6308 184.46845 359.8876 157.18916 36.328599 -1960.6308 0 36000 -1960.6308 -1960.6308 35.066036 79.745498 -22.805624 48.258233 -1960.6308 0 36100 -1960.6308 -1960.6308 4.7760074 4.7770423 4.599264 4.9517158 -1960.6308 0 36200 -1960.6308 -1960.6308 0.44918566 -1.0669642 2.9826892 -0.56816803 -1960.6308 0 36300 -1960.6308 -1960.6308 -0.31011496 -0.82571528 -0.27274599 0.16811639 -1960.6308 0 36400 -1960.6308 -1960.6308 0.047430268 -0.010363428 0.036977474 0.11567676 -1960.6308 0 36500 -1960.6308 -1960.6308 0.0086791078 -0.062250857 0.085104163 0.003184018 -1960.6308 0 36600 -1960.6308 -1960.6308 -5.9383424e-05 -2.9325019e-05 -0.00011222351 -3.6601739e-05 -1960.6308 0 36622 -1960.6308 -1960.6308 -4.649924e-05 -2.5072884e-05 -6.4770851e-05 -4.9653985e-05 -1960.6308 0 Loop time of 2.83413 on 1 procs for 845 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 = -1960.60119976 -1960.63080793 -1960.63080793 Force two-norm initial, final = 9.45316 1.01786e-07 Force max component initial, final = 9.06096 5.64242e-08 Final line search alpha, max atom move = 1 5.64242e-08 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1842 | 2.1842 | 2.1842 | 0.0 | 77.07 Neigh | 0.29566 | 0.29566 | 0.29566 | 0.0 | 10.43 Comm | 0.084894 | 0.084894 | 0.084894 | 0.0 | 3.00 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.03 Other | | 0.2681 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 140 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 : 36622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36622 -1961.2688 -1961.2688 -4067.9339 877.39982 -58.870441 -13022.331 -1961.2688 0 36700 -1961.3144 -1961.3144 -944.58402 -648.43748 -1310.2692 -875.0454 -1961.3144 0 36800 -1961.3162 -1961.3162 5.4091268 18.956388 -45.304619 42.575611 -1961.3162 0 36900 -1961.3162 -1961.3162 -4.2702256 10.332941 -6.5802087 -16.563409 -1961.3162 0 37000 -1961.3162 -1961.3162 -22.359331 -24.608084 -6.3169328 -36.152975 -1961.3162 0 37100 -1961.3162 -1961.3162 -0.025155008 -0.048653166 0.088503387 -0.11531525 -1961.3162 0 37200 -1961.3162 -1961.3162 -0.0032388843 0.0013740334 -0.0052788789 -0.0058118074 -1961.3162 0 37300 -1961.3162 -1961.3162 -0.00063585018 -0.00067010664 -0.0015955123 0.00035806841 -1961.3162 0 37336 -1961.3162 -1961.3162 -1.2520849e-06 -7.1253726e-05 2.1113353e-05 4.6384118e-05 -1961.3162 0 Loop time of 2.58408 on 1 procs for 714 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 = -1961.26879712 -1961.31624602 -1961.31624602 Force two-norm initial, final = 11.8328 8.44531e-08 Force max component initial, final = 11.3439 6.20469e-08 Final line search alpha, max atom move = 1 6.20469e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7535 | 1.7535 | 1.7535 | 0.0 | 67.86 Neigh | 0.39366 | 0.39366 | 0.39366 | 0.0 | 15.23 Comm | 0.10626 | 0.10626 | 0.10626 | 0.0 | 4.11 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03 Other | | 0.3297 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 189 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 : 37336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37336 -1962.0943 -1962.0943 -4845.6148 998.85177 17.153686 -15552.85 -1962.0943 0 37400 -1962.1616 -1962.1616 -184.21289 -234.58925 -260.09812 -57.951311 -1962.1616 0 37500 -1962.1637 -1962.1637 -83.838127 -217.94161 -43.28782 9.7150498 -1962.1637 0 37600 -1962.1638 -1962.1638 10.471874 2.4337421 17.841684 11.140196 -1962.1638 0 37700 -1962.1638 -1962.1638 -3.0514081 -1.7136629 -4.7327968 -2.7077645 -1962.1638 0 37800 -1962.1638 -1962.1638 0.03448636 0.13796137 0.12443249 -0.15893478 -1962.1638 0 37900 -1962.1638 -1962.1638 0.026416588 0.23463375 0.0016484878 -0.15703248 -1962.1638 0 38000 -1962.1638 -1962.1638 -3.1042805e-05 0.0020926601 -0.00076703164 -0.0014187569 -1962.1638 0 38100 -1962.1638 -1962.1638 -9.3624757e-07 -6.0434962e-08 8.2503538e-06 -1.0998661e-05 -1962.1638 0 38200 -1962.1638 -1962.1638 4.9309903e-08 1.8719827e-08 1.1900975e-08 1.1730891e-07 -1962.1638 0 38300 -1962.1638 -1962.1638 -4.5781359e-08 -5.1348127e-08 2.5015255e-08 -1.1101121e-07 -1962.1638 0 38348 -1962.1638 -1962.1638 -2.6721611e-09 4.3224199e-08 -3.3065479e-08 -1.8175203e-08 -1962.1638 0 Loop time of 3.14373 on 1 procs for 1012 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 = -1962.09434986 -1962.16377037 -1962.16377037 Force two-norm initial, final = 14.1362 6.27792e-11 Force max component initial, final = 13.5437 3.76233e-11 Final line search alpha, max atom move = 1 3.76233e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3078 | 2.3078 | 2.3078 | 0.0 | 73.41 Neigh | 0.47672 | 0.47672 | 0.47672 | 0.0 | 15.16 Comm | 0.13062 | 0.13062 | 0.13062 | 0.0 | 4.15 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Other | | 0.2272 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 194 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 : 38348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38348 -1963.0863 -1963.0863 -5772.8746 811.83953 -15.386021 -18115.077 -1963.0863 0 38400 -1963.1784 -1963.1784 -155.70394 242.70062 -359.69106 -350.12139 -1963.1784 0 38500 -1963.1824 -1963.1824 -76.237492 -90.074585 -43.068565 -95.569326 -1963.1824 0 38600 -1963.1825 -1963.1825 -19.259063 -19.630153 -31.495276 -6.6517615 -1963.1825 0 38700 -1963.1825 -1963.1825 4.5358879 18.68132 -1.6538971 -3.4197597 -1963.1825 0 38800 -1963.1825 -1963.1825 -0.00093446104 0.057607723 0.33330937 -0.39372048 -1963.1825 0 38900 -1963.1825 -1963.1825 -0.062261169 1.2964067 0.11339785 -1.5965881 -1963.1825 0 39000 -1963.1825 -1963.1825 -0.60537333 -0.49245745 -0.61415926 -0.70950328 -1963.1825 0 39100 -1963.1825 -1963.1825 0.10455836 -0.20241967 0.27382162 0.24227313 -1963.1825 0 39200 -1963.1825 -1963.1825 1.3934696e-05 -0.00051442514 4.8716741e-05 0.00050751249 -1963.1825 0 39286 -1963.1825 -1963.1825 6.7240681e-08 2.2309423e-06 -3.8654598e-06 1.8362395e-06 -1963.1825 0 Loop time of 2.12247 on 1 procs for 938 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 = -1963.08634776 -1963.18246223 -1963.18246223 Force two-norm initial, final = 16.4523 6.21147e-09 Force max component initial, final = 15.7685 3.3633e-09 Final line search alpha, max atom move = 1 3.3633e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 74.05 Neigh | 0.26823 | 0.26823 | 0.26823 | 0.0 | 12.64 Comm | 0.083829 | 0.083829 | 0.083829 | 0.0 | 3.95 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.05 Other | | 0.1973 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59909 ave 59909 max 59909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59909 Ave neighs/atom = 516.457 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 : 39286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39286 -1964.252 -1964.252 -6652.6355 595.54982 -45.198585 -20508.258 -1964.252 0 39300 -1964.3535 -1964.3535 -1137.4107 3913.3068 -6604.3312 -721.20762 -1964.3535 0 39400 -1964.3781 -1964.3781 -100.65094 253.92545 -498.37249 -57.505766 -1964.3781 0 39500 -1964.3785 -1964.3785 -10.84976 -22.542983 -3.5987085 -6.4075871 -1964.3785 0 39600 -1964.3785 -1964.3785 1.1188557 21.559434 -11.685197 -6.5176695 -1964.3785 0 39700 -1964.3785 -1964.3785 7.6299484 15.887551 -0.43003765 7.4323319 -1964.3785 0 39800 -1964.3785 -1964.3785 0.0027815148 3.7257127 3.5187899 -7.2361581 -1964.3785 0 39900 -1964.3785 -1964.3785 -0.0049806284 0.034326727 -0.043889686 -0.0053789268 -1964.3785 0 40000 -1964.3785 -1964.3785 1.4189227e-06 -8.5879283e-05 0.0002150769 -0.00012494085 -1964.3785 0 40100 -1964.3785 -1964.3785 -1.3417355e-07 -1.0168247e-07 -1.0489588e-08 -2.9034858e-07 -1964.3785 0 40200 -1964.3785 -1964.3785 -1.6275733e-07 -2.0547456e-07 -2.3516727e-07 -4.7630158e-08 -1964.3785 0 40267 -1964.3785 -1964.3785 4.4917241e-09 9.1575394e-09 3.4079067e-08 -2.9761434e-08 -1964.3785 0 Loop time of 3.52519 on 1 procs for 981 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 = -1964.25202573 -1964.37847616 -1964.37847616 Force two-norm initial, final = 18.6249 4.84946e-11 Force max component initial, final = 17.8431 2.9636e-11 Final line search alpha, max atom move = 1 2.9636e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6525 | 2.6525 | 2.6525 | 0.0 | 75.24 Neigh | 0.38732 | 0.38732 | 0.38732 | 0.0 | 10.99 Comm | 0.1532 | 0.1532 | 0.1532 | 0.0 | 4.35 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.03 Other | | 0.3308 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 212 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 : 40267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40267 -1965.594 -1965.594 -7419.2647 217.40833 184.4151 -22659.618 -1965.594 0 40300 -1965.7392 -1965.7392 -406.88179 -1460.3622 -587.88692 827.60379 -1965.7392 0 40400 -1965.7517 -1965.7517 -14.385267 -6.2558843 20.694874 -57.594789 -1965.7517 0 40500 -1965.7518 -1965.7518 -3.8884114 -2.5959171 -3.268751 -5.8005659 -1965.7518 0 40600 -1965.7518 -1965.7518 -2.7315355 -3.115381 -4.088554 -0.99067162 -1965.7518 0 40700 -1965.7518 -1965.7518 -0.55046828 -0.24414287 -1.676119 0.26885704 -1965.7518 0 40800 -1965.7518 -1965.7518 -0.89837448 -1.205677 -0.082996582 -1.4064499 -1965.7518 0 40900 -1965.7518 -1965.7518 -0.1670634 -0.14172152 -0.29987778 -0.059590886 -1965.7518 0 41000 -1965.7518 -1965.7518 0.0096116025 0.02863437 0.034547562 -0.034347124 -1965.7518 0 41100 -1965.7518 -1965.7518 0.00011494368 0.00076378673 -3.2145864e-05 -0.00038680983 -1965.7518 0 41113 -1965.7518 -1965.7518 -0.00021703999 0.0016848233 -0.0013276287 -0.0010083146 -1965.7518 0 Loop time of 2.48004 on 1 procs for 846 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 = -1965.5939557 -1965.75178211 -1965.75178211 Force two-norm initial, final = 20.5841 3.00459e-06 Force max component initial, final = 19.7041 1.46407e-06 Final line search alpha, max atom move = 1 1.46407e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8357 | 1.8357 | 1.8357 | 0.0 | 74.02 Neigh | 0.30133 | 0.30133 | 0.30133 | 0.0 | 12.15 Comm | 0.078011 | 0.078011 | 0.078011 | 0.0 | 3.15 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.04 Other | | 0.2638 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 220 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 : 41113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41113 -1967.0989 -1967.0989 -8181.5763 -482.8053 341.20226 -24403.126 -1967.0989 0 41200 -1967.2843 -1967.2843 1407.6735 2800.6487 -237.90013 1660.2718 -1967.2843 0 41300 -1967.2862 -1967.2862 -27.692335 -86.608306 -55.312032 58.843334 -1967.2862 0 41400 -1967.2862 -1967.2862 23.078493 -6.3265884 53.531169 22.0309 -1967.2862 0 41500 -1967.2862 -1967.2862 -1.413173 -1.3447299 -1.6187784 -1.2760109 -1967.2862 0 41600 -1967.2862 -1967.2862 -0.013629609 -0.034157577 0.057325529 -0.06405678 -1967.2862 0 41700 -1967.2862 -1967.2862 0.030225267 0.069971224 -0.024831206 0.045535784 -1967.2862 0 41800 -1967.2862 -1967.2862 0.00079293824 0.00097562147 0.00035225817 0.0010509351 -1967.2862 0 41900 -1967.2862 -1967.2862 2.8427913e-08 -1.2393049e-07 4.2874311e-07 -2.1952889e-07 -1967.2862 0 42000 -1967.2862 -1967.2862 -3.1074339e-09 7.676678e-08 -7.830807e-08 -7.7810126e-09 -1967.2862 0 42021 -1967.2862 -1967.2862 -3.4430006e-08 1.300337e-08 -2.2697559e-08 -9.3595828e-08 -1967.2862 0 Loop time of 3.40174 on 1 procs for 908 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 = -1967.09887496 -1967.28621786 -1967.28621786 Force two-norm initial, final = 22.1855 8.83362e-11 Force max component initial, final = 21.2077 8.13438e-11 Final line search alpha, max atom move = 1 8.13438e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.521 | 2.521 | 2.521 | 0.0 | 74.11 Neigh | 0.49177 | 0.49177 | 0.49177 | 0.0 | 14.46 Comm | 0.16784 | 0.16784 | 0.16784 | 0.0 | 4.93 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.03 Other | | 0.2198 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 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 : 42021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42021 -1968.7306 -1968.7306 -8572.316 -1215.2071 777.88106 -25279.622 -1968.7306 0 42100 -1968.9336 -1968.9336 -111.93552 52.696383 -953.05046 564.5475 -1968.9336 0 42200 -1968.9367 -1968.9367 -34.681908 -22.202719 -20.57834 -61.264666 -1968.9367 0 42300 -1968.9369 -1968.9369 0.97711846 14.785246 -0.30452114 -11.549369 -1968.9369 0 42400 -1968.9369 -1968.9369 1.8514632 2.9228967 1.0952425 1.5362503 -1968.9369 0 42500 -1968.9369 -1968.9369 -5.455005 -10.376309 -7.0482293 1.0595227 -1968.9369 0 42600 -1968.9369 -1968.9369 -0.46631892 -0.15219732 -0.84402766 -0.40273177 -1968.9369 0 42700 -1968.9369 -1968.9369 0.0086846745 -0.021751275 0.038543667 0.0092616314 -1968.9369 0 42800 -1968.9369 -1968.9369 8.1896556e-06 6.2337668e-06 -7.8684549e-07 1.9122046e-05 -1968.9369 0 42900 -1968.9369 -1968.9369 3.8264149e-07 7.6480491e-08 -1.0693866e-07 1.1783826e-06 -1968.9369 0 42918 -1968.9369 -1968.9369 -1.2532018e-07 4.4453224e-07 -2.0549192e-07 -6.1500085e-07 -1968.9369 0 Loop time of 3.30647 on 1 procs for 897 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 = -1968.73057749 -1968.93690921 -1968.93690921 Force two-norm initial, final = 23.0331 6.96808e-10 Force max component initial, final = 21.9556 5.34174e-10 Final line search alpha, max atom move = 1 5.34174e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3444 | 2.3444 | 2.3444 | 0.0 | 70.90 Neigh | 0.6044 | 0.6044 | 0.6044 | 0.0 | 18.28 Comm | 0.13735 | 0.13735 | 0.13735 | 0.0 | 4.15 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.03 Other | | 0.2191 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 276 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 : 42918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42918 -1970.4105 -1970.4105 -8629.4891 -2308.8131 1365.9976 -24945.652 -1970.4105 0 43000 -1970.6118 -1970.6118 -1471.6004 -1153.9671 -2218.4837 -1042.3506 -1970.6118 0 43100 -1970.6169 -1970.6169 71.213742 149.93141 73.295206 -9.585392 -1970.6169 0 43200 -1970.6169 -1970.6169 -8.1146923 -11.860413 -8.8460825 -3.6375815 -1970.6169 0 43300 -1970.6169 -1970.6169 4.9665849 1.7271281 -7.6291183 20.801745 -1970.6169 0 43400 -1970.6169 -1970.6169 -2.7338769 -7.1248315 2.7908732 -3.8676725 -1970.6169 0 43500 -1970.6169 -1970.6169 -0.30222606 0.24775505 0.31996435 -1.4743976 -1970.6169 0 43564 -1970.6169 -1970.6169 -0.2545447 -0.28170906 0.11198194 -0.59390699 -1970.6169 0 Loop time of 2.41365 on 1 procs for 646 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 = -1970.41054873 -1970.61694757 -1970.61694757 Force two-norm initial, final = 22.8372 0.000580075 Force max component initial, final = 21.6517 0.000515539 Final line search alpha, max atom move = 1 0.000515539 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6088 | 1.6088 | 1.6088 | 0.0 | 66.66 Neigh | 0.43691 | 0.43691 | 0.43691 | 0.0 | 18.10 Comm | 0.13344 | 0.13344 | 0.13344 | 0.0 | 5.53 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.03 Other | | 0.2336 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 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 : 43564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43564 -1972.0094 -1972.0094 -8162.8763 -3626.386 2084.9402 -22947.183 -1972.0094 0 43600 -1972.1731 -1972.1731 -566.41521 -121.06694 -598.8154 -979.36329 -1972.1731 0 43700 -1972.1837 -1972.1837 117.66128 -89.812995 224.46582 218.33101 -1972.1837 0 43800 -1972.184 -1972.184 5.1004233 -11.634027 -48.954762 75.890059 -1972.184 0 43900 -1972.184 -1972.184 -17.109424 -25.140527 2.7889574 -28.976702 -1972.184 0 44000 -1972.184 -1972.184 5.2821603 3.6273468 7.8903292 4.3288048 -1972.184 0 44100 -1972.184 -1972.184 0.23486738 -1.6161269 0.72063768 1.6000913 -1972.184 0 44200 -1972.184 -1972.184 -0.082318209 -0.46937682 0.74162345 -0.51920126 -1972.184 0 44300 -1972.184 -1972.184 -0.031559918 -0.0099772591 -0.0088667046 -0.07583579 -1972.184 0 44393 -1972.184 -1972.184 -0.00087940062 -0.0011038235 -0.00050499839 -0.0010293799 -1972.184 0 Loop time of 2.99383 on 1 procs for 829 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.00938448 -1972.18399952 -1972.18399952 Force two-norm initial, final = 21.2218 1.40487e-06 Force max component initial, final = 19.9048 9.56888e-07 Final line search alpha, max atom move = 1 9.56888e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.966 | 1.966 | 1.966 | 0.0 | 65.67 Neigh | 0.56343 | 0.56343 | 0.56343 | 0.0 | 18.82 Comm | 0.12715 | 0.12715 | 0.12715 | 0.0 | 4.25 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.03 Other | | 0.3361 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 44393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44393 -1973.3388 -1973.3388 -6717.8063 -5002.6794 3322.0292 -18472.769 -1973.3388 0 44400 -1973.4151 -1973.4151 36.070855 74.657881 -1507.4555 1541.0102 -1973.4151 0 44500 -1973.4508 -1973.4508 15.809702 -45.301376 46.896787 45.833695 -1973.4508 0 44600 -1973.4515 -1973.4515 12.641972 22.198733 -91.569967 107.29715 -1973.4515 0 44700 -1973.4515 -1973.4515 11.426174 0.82971175 35.432588 -1.9837769 -1973.4515 0 44800 -1973.4515 -1973.4515 -8.6258846 4.2290425 -24.854811 -5.2518855 -1973.4515 0 44900 -1973.4515 -1973.4515 -10.342268 -10.487239 -14.479928 -6.0596359 -1973.4515 0 45000 -1973.4515 -1973.4515 0.078121227 0.20487534 0.063248647 -0.0337603 -1973.4515 0 45100 -1973.4515 -1973.4515 -0.15902541 0.59848148 0.96955719 -2.0451149 -1973.4515 0 45200 -1973.4515 -1973.4515 0.0047366974 0.012283637 0.0036129678 -0.0016865128 -1973.4515 0 45229 -1973.4515 -1973.4515 -0.001444272 -0.045328371 0.11423574 -0.073240183 -1973.4515 0 Loop time of 3.28457 on 1 procs for 836 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 = -1973.33877066 -1973.45151692 -1973.45151692 Force two-norm initial, final = 17.6338 0.000139009 Force max component initial, final = 16.0148 9.89778e-05 Final line search alpha, max atom move = 1 9.89778e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3639 | 2.3639 | 2.3639 | 0.0 | 71.97 Neigh | 0.48962 | 0.48962 | 0.48962 | 0.0 | 14.91 Comm | 0.11864 | 0.11864 | 0.11864 | 0.0 | 3.61 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.017147 | 0.017147 | 0.017147 | 0.0 | 0.52 Other | | 0.295 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 219 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 : 45229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45229 -1974.2036 -1974.2036 -4374.6868 -6226.0194 4748.7462 -11646.787 -1974.2036 0 45300 -1974.2477 -1974.2477 85.253858 614.48352 -264.16801 -94.553942 -1974.2477 0 45400 -1974.2486 -1974.2486 -76.599973 -59.666304 -145.30984 -24.823778 -1974.2486 0 45500 -1974.2486 -1974.2486 -5.0646197 -10.30333 -2.9359364 -1.9545929 -1974.2486 0 45600 -1974.2486 -1974.2486 -1.4938507 -7.2564606 5.2719625 -2.4970539 -1974.2486 0 45700 -1974.2486 -1974.2486 0.18445851 -1.2841066 0.22887204 1.6086101 -1974.2486 0 45800 -1974.2486 -1974.2486 0.024932732 0.24165039 0.022075995 -0.18892819 -1974.2486 0 45900 -1974.2486 -1974.2486 0.0285692 0.53973187 -0.035421917 -0.41860235 -1974.2486 0 46000 -1974.2486 -1974.2486 0.12341655 0.082006964 0.052290201 0.2359525 -1974.2486 0 46100 -1974.2486 -1974.2486 -0.10939271 -0.056839829 -0.11335058 -0.15798771 -1974.2486 0 46200 -1974.2486 -1974.2486 0.1337654 0.23183565 0.099127318 0.070333237 -1974.2486 0 46300 -1974.2486 -1974.2486 -0.064561574 -0.083812905 -0.067041338 -0.04283048 -1974.2486 0 46400 -1974.2486 -1974.2486 4.9893584e-06 -4.0389971e-05 -6.298711e-05 0.00011834516 -1974.2486 0 46500 -1974.2486 -1974.2486 2.1728881e-06 4.6373539e-06 -1.0452945e-08 1.8917633e-06 -1974.2486 0 46516 -1974.2486 -1974.2486 4.937658e-08 -1.6574997e-07 2.8664156e-07 2.7238144e-08 -1974.2486 0 Loop time of 3.00804 on 1 procs for 1287 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 = -1974.20357718 -1974.24862644 -1974.24862644 Force two-norm initial, final = 12.6163 5.56312e-10 Force max component initial, final = 10.0928 2.48272e-10 Final line search alpha, max atom move = 1 2.48272e-10 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3645 | 2.3645 | 2.3645 | 0.0 | 78.60 Neigh | 0.25138 | 0.25138 | 0.25138 | 0.0 | 8.36 Comm | 0.09778 | 0.09778 | 0.09778 | 0.0 | 3.25 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.01 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.05 Other | | 0.2926 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 46516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46516 -1974.4956 -1974.4956 -1394.9357 -6462.0894 6018.537 -3741.2548 -1974.4956 0 46600 -1974.5014 -1974.5014 -67.462842 -85.277899 -190.66329 73.552669 -1974.5014 0 46700 -1974.5015 -1974.5015 -16.171261 -13.339815 0.43089423 -35.604862 -1974.5015 0 46800 -1974.5015 -1974.5015 1.5224765 -2.7648673 2.0826083 5.2496886 -1974.5015 0 46900 -1974.5015 -1974.5015 -0.0021368871 -0.097436267 0.23184961 -0.14082401 -1974.5015 0 47000 -1974.5015 -1974.5015 -0.0020421161 0.004878862 -0.0027050618 -0.0083001484 -1974.5015 0 47100 -1974.5015 -1974.5015 -0.0025862596 -0.0012017635 -0.0068403176 0.00028330231 -1974.5015 0 47200 -1974.5015 -1974.5015 -1.3871703e-06 6.1900434e-06 -2.934971e-05 1.8998156e-05 -1974.5015 0 47244 -1974.5015 -1974.5015 1.5826183e-07 -2.9917256e-05 2.558445e-05 4.8075919e-06 -1974.5015 0 Loop time of 1.84282 on 1 procs for 728 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 = -1974.49560046 -1974.50146758 -1974.50146758 Force two-norm initial, final = 8.38 3.46315e-08 Force max component initial, final = 5.59844 2.59234e-08 Final line search alpha, max atom move = 1 2.59234e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 77.06 Neigh | 0.16362 | 0.16362 | 0.16362 | 0.0 | 8.88 Comm | 0.049877 | 0.049877 | 0.049877 | 0.0 | 2.71 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.04 Other | | 0.2082 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 47244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47244 -1974.4205 -1974.4205 458.22825 86.003794 69.698232 1218.9827 -1974.4205 0 47300 -1974.4209 -1974.4209 -8.5093382 63.381127 -71.161427 -17.747715 -1974.4209 0 47400 -1974.4209 -1974.4209 -1.2719621 -5.4876747 0.49399244 1.1777959 -1974.4209 0 47500 -1974.4209 -1974.4209 -0.33002051 -0.011510432 -1.6196608 0.64110968 -1974.4209 0 47600 -1974.4209 -1974.4209 0.022045394 -0.13311508 0.27368854 -0.074437285 -1974.4209 0 47700 -1974.4209 -1974.4209 -0.00043677312 -0.00076175276 -0.002358814 0.0018102474 -1974.4209 0 47800 -1974.4209 -1974.4209 -3.7765961e-07 3.0723678e-06 2.306816e-06 -6.5121626e-06 -1974.4209 0 47900 -1974.4209 -1974.4209 -2.7520586e-09 1.1143664e-07 -1.0690949e-07 -1.278332e-08 -1974.4209 0 47929 -1974.4209 -1974.4209 2.0208381e-08 6.2835996e-09 4.2120943e-08 1.22206e-08 -1974.4209 0 Loop time of 2.05497 on 1 procs for 685 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 = -1974.42045527 -1974.42091457 -1974.42091457 Force two-norm initial, final = 1.11855 4.37287e-11 Force max component initial, final = 1.05599 3.64898e-11 Final line search alpha, max atom move = 1 3.64898e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7076 | 1.7076 | 1.7076 | 0.0 | 83.09 Neigh | 0.10637 | 0.10637 | 0.10637 | 0.0 | 5.18 Comm | 0.067898 | 0.067898 | 0.067898 | 0.0 | 3.30 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.04 Other | | 0.1721 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 47929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47929 -1974.1767 -1974.1767 1381.5918 -6205.3354 6668.1625 3681.9483 -1974.1767 0 48000 -1974.1821 -1974.1821 -43.713751 -20.104234 3.8231222 -114.86014 -1974.1821 0 48100 -1974.1822 -1974.1822 -7.4704156 -0.55893306 -6.6119984 -15.240315 -1974.1822 0 48200 -1974.1822 -1974.1822 3.3588633 6.2892818 -1.8937977 5.6811057 -1974.1822 0 48300 -1974.1822 -1974.1822 0.013482905 -0.11060454 0.074111267 0.07694199 -1974.1822 0 48400 -1974.1822 -1974.1822 -0.011253818 -0.0049338912 -0.016186068 -0.012641493 -1974.1822 0 48473 -1974.1822 -1974.1822 -0.00045240813 0.00040740185 -0.00089160392 -0.00087302231 -1974.1822 0 Loop time of 1.45884 on 1 procs for 544 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 = -1974.17670217 -1974.18224708 -1974.18224708 Force two-norm initial, final = 8.57892 1.14234e-06 Force max component initial, final = 5.77667 7.72264e-07 Final line search alpha, max atom move = 1 7.72264e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 76.10 Neigh | 0.13921 | 0.13921 | 0.13921 | 0.0 | 9.54 Comm | 0.045475 | 0.045475 | 0.045475 | 0.0 | 3.12 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.04 Other | | 0.1634 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 48473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48473 -1973.6204 -1973.6204 3216.382 -5508.5429 6694.2713 8463.4177 -1973.6204 0 48500 -1973.6404 -1973.6404 366.9726 -788.15243 2081.6177 -192.54743 -1973.6404 0 48600 -1973.6423 -1973.6423 -201.71279 -62.158682 -202.26058 -340.71912 -1973.6423 0 48700 -1973.6425 -1973.6425 11.184929 -3.3065286 17.428537 19.432778 -1973.6425 0 48800 -1973.6425 -1973.6425 2.1322754 1.5244557 2.2690915 2.6032788 -1973.6425 0 48900 -1973.6425 -1973.6425 -1.0838025 -5.0807416 1.1797688 0.64956546 -1973.6425 0 49000 -1973.6425 -1973.6425 0.74343178 0.91600013 1.0116168 0.30267842 -1973.6425 0 49100 -1973.6425 -1973.6425 -0.14899597 0.070540542 -0.35634753 -0.16118093 -1973.6425 0 49200 -1973.6425 -1973.6425 0.00067789589 -8.7951625e-05 0.0067029358 -0.0045812965 -1973.6425 0 49300 -1973.6425 -1973.6425 0.0012841572 0.00029724467 0.0018170847 0.0017381421 -1973.6425 0 49400 -1973.6425 -1973.6425 1.034382e-06 -3.8496678e-07 -1.1948481e-06 4.6829608e-06 -1973.6425 0 49500 -1973.6425 -1973.6425 5.9774666e-07 8.6030969e-07 5.9427537e-07 3.3865493e-07 -1973.6425 0 49539 -1973.6425 -1973.6425 1.4065628e-06 2.2102162e-06 6.2102834e-07 1.388444e-06 -1973.6425 0 Loop time of 3.48859 on 1 procs for 1066 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 = -1973.620417 -1973.64246007 -1973.64246007 Force two-norm initial, final = 10.782 2.33531e-09 Force max component initial, final = 7.33245 1.91566e-09 Final line search alpha, max atom move = 1 1.91566e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7056 | 2.7056 | 2.7056 | 0.0 | 77.56 Neigh | 0.24912 | 0.24912 | 0.24912 | 0.0 | 7.14 Comm | 0.17805 | 0.17805 | 0.17805 | 0.0 | 5.10 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.03 Other | | 0.3544 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 158 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 : 49539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49539 -1972.9424 -1972.9424 4246.4157 -4378.4302 6234.1699 10883.508 -1972.9424 0 49600 -1972.975 -1972.975 -1203.3436 -1204.4359 -1645.9641 -759.6309 -1972.975 0 49700 -1972.976 -1972.976 -10.038001 8.9401613 -19.038283 -20.015882 -1972.976 0 49800 -1972.976 -1972.976 -3.9074942 2.2596347 -0.86745481 -13.114663 -1972.976 0 49900 -1972.976 -1972.976 -0.35534816 -2.5812189 2.1573625 -0.64218811 -1972.976 0 50000 -1972.976 -1972.976 -0.075861754 0.66829773 -0.43808719 -0.45779581 -1972.976 0 50100 -1972.976 -1972.976 -0.42642832 -0.99917097 -0.3414171 0.061303099 -1972.976 0 50200 -1972.976 -1972.976 -0.15141519 -0.21512262 -0.13226423 -0.10685873 -1972.976 0 50300 -1972.976 -1972.976 -0.030498559 -0.043435887 0.031749836 -0.079809627 -1972.976 0 50400 -1972.976 -1972.976 -0.0031798585 -0.0055126326 -0.0041821373 0.00015519427 -1972.976 0 50500 -1972.976 -1972.976 0.00016766995 0.00019364509 0.00013982568 0.00016953908 -1972.976 0 50600 -1972.976 -1972.976 -6.5453023e-07 2.1867603e-07 3.3890522e-06 -5.5713189e-06 -1972.976 0 50668 -1972.976 -1972.976 5.008695e-08 5.0688619e-08 4.7487392e-08 5.2084841e-08 -1972.976 0 Loop time of 3.78981 on 1 procs for 1129 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 = -1972.94238406 -1972.9759939 -1972.9759939 Force two-norm initial, final = 11.9195 9.91471e-11 Force max component initial, final = 9.43074 4.51302e-11 Final line search alpha, max atom move = 1 4.51302e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.831 | 2.831 | 2.831 | 0.0 | 74.70 Neigh | 0.4105 | 0.4105 | 0.4105 | 0.0 | 10.83 Comm | 0.12666 | 0.12666 | 0.12666 | 0.0 | 3.34 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.03 Other | | 0.4201 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 50668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50668 -1972.2801 -1972.2801 4301.5187 -3580.1766 5361.3854 11123.347 -1972.2801 0 50700 -1972.3116 -1972.3116 -983.02958 -1007.8007 -420.36723 -1520.9208 -1972.3116 0 50800 -1972.3136 -1972.3136 -137.32113 3.5486007 -214.03006 -201.48195 -1972.3136 0 50900 -1972.3137 -1972.3137 3.7791206 3.4543029 3.7482733 4.1347854 -1972.3137 0 51000 -1972.3137 -1972.3137 -8.4312865 -12.444121 4.0907 -16.940438 -1972.3137 0 51100 -1972.3137 -1972.3137 0.40881737 0.97442286 5.4024688 -5.1504395 -1972.3137 0 51200 -1972.3137 -1972.3137 -0.582676 -0.76027548 1.0657434 -2.0534959 -1972.3137 0 51255 -1972.3137 -1972.3137 0.0659248 0.14020711 0.30406251 -0.24649522 -1972.3137 0 Loop time of 2.15925 on 1 procs for 587 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 = -1972.28011249 -1972.31366521 -1972.31366521 Force two-norm initial, final = 11.564 0.000394989 Force max component initial, final = 9.6408 0.000263575 Final line search alpha, max atom move = 1 0.000263575 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4666 | 1.4666 | 1.4666 | 0.0 | 67.92 Neigh | 0.34457 | 0.34457 | 0.34457 | 0.0 | 15.96 Comm | 0.097048 | 0.097048 | 0.097048 | 0.0 | 4.49 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.016298 | 0.016298 | 0.016298 | 0.0 | 0.75 Other | | 0.2345 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 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 : 51255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51255 -1971.7117 -1971.7117 3529.886 -2822.7425 4075.991 9336.4095 -1971.7117 0 51300 -1971.7351 -1971.7351 462.63923 -71.557025 220.61517 1238.8596 -1971.7351 0 51400 -1971.7364 -1971.7364 -137.84514 -103.75444 -317.3568 7.575832 -1971.7364 0 51500 -1971.7365 -1971.7365 -3.5636735 8.2359828 43.81457 -62.741574 -1971.7365 0 51600 -1971.7365 -1971.7365 -0.69354411 -0.81438875 1.0941104 -2.360354 -1971.7365 0 51700 -1971.7365 -1971.7365 -0.56023265 -0.59133542 -0.46880548 -0.62055706 -1971.7365 0 51800 -1971.7365 -1971.7365 0.30608937 0.14892262 0.29591441 0.47343107 -1971.7365 0 51900 -1971.7365 -1971.7365 0.074286968 0.14714898 0.089622994 -0.013911071 -1971.7365 0 52000 -1971.7365 -1971.7365 -0.041344594 -0.055993902 -0.049870708 -0.018169171 -1971.7365 0 52042 -1971.7365 -1971.7365 -0.0019396871 -0.013515846 -0.01417349 0.021870275 -1971.7365 0 Loop time of 2.79502 on 1 procs for 787 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 = -1971.71168343 -1971.73652171 -1971.73652171 Force two-norm initial, final = 9.54633 2.55964e-05 Force max component initial, final = 8.09393 1.89591e-05 Final line search alpha, max atom move = 1 1.89591e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9358 | 1.9358 | 1.9358 | 0.0 | 69.26 Neigh | 0.50687 | 0.50687 | 0.50687 | 0.0 | 18.13 Comm | 0.17081 | 0.17081 | 0.17081 | 0.0 | 6.11 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.03 Other | | 0.1804 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 Neighbor list builds = 223 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 : 52042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52042 -1971.2779 -1971.2779 2801.9314 -1947.5645 3080.8644 7272.4945 -1971.2779 0 52100 -1971.2923 -1971.2923 -35.63212 -37.792879 -66.86117 -2.2423112 -1971.2923 0 52200 -1971.2927 -1971.2927 -4.4541836 -6.178638 -2.2487038 -4.9352088 -1971.2927 0 52300 -1971.2927 -1971.2927 -2.6263643 -16.856933 -13.239012 22.216852 -1971.2927 0 52400 -1971.2928 -1971.2928 -4.4407248 -3.2382239 -6.9552702 -3.1286804 -1971.2928 0 52500 -1971.2928 -1971.2928 -1.0327198 -1.3664813 -1.1339716 -0.59770642 -1971.2928 0 52600 -1971.2928 -1971.2928 -1.3700829 -1.4361728 -1.7925599 -0.88151608 -1971.2928 0 52700 -1971.2928 -1971.2928 -0.53965651 -0.33838862 -0.86664235 -0.41393854 -1971.2928 0 52800 -1971.2928 -1971.2928 -0.097072447 -0.7660693 0.30621844 0.16863353 -1971.2928 0 52900 -1971.2928 -1971.2928 0.16912647 -0.011125578 0.10952537 0.4089796 -1971.2928 0 53000 -1971.2928 -1971.2928 0.25093186 0.17947241 0.20259907 0.37072411 -1971.2928 0 53100 -1971.2928 -1971.2928 0.0052206087 0.03228654 -0.026664725 0.010040011 -1971.2928 0 53200 -1971.2928 -1971.2928 -0.0066356636 -0.010011254 -0.0049715105 -0.0049242265 -1971.2928 0 53268 -1971.2928 -1971.2928 -0.00074971967 -0.0059515319 0.0053659066 -0.0016635338 -1971.2928 0 Loop time of 3.92915 on 1 procs for 1226 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 = -1971.27790017 -1971.292751 -1971.292751 Force two-norm initial, final = 7.34461 7.1762e-06 Force max component initial, final = 6.30592 5.16165e-06 Final line search alpha, max atom move = 1 5.16165e-06 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1807 | 3.1807 | 3.1807 | 0.0 | 80.95 Neigh | 0.24159 | 0.24159 | 0.24159 | 0.0 | 6.15 Comm | 0.12219 | 0.12219 | 0.12219 | 0.0 | 3.11 Output | 0.013005 | 0.013005 | 0.013005 | 0.0 | 0.33 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.03 Other | | 0.3704 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 53268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53268 -1971.0038 -1971.0038 1761.7115 -1139.4725 1810.6407 4613.9662 -1971.0038 0 53300 -1971.0095 -1971.0095 178.26102 90.616204 33.817812 410.34906 -1971.0095 0 53400 -1971.0099 -1971.0099 -24.26261 -26.545406 44.079794 -90.322218 -1971.0099 0 53500 -1971.0099 -1971.0099 9.3450443 2.1640234 12.858408 13.012701 -1971.0099 0 53600 -1971.0099 -1971.0099 -1.8736209 -2.3492196 -1.9945467 -1.2770963 -1971.0099 0 53700 -1971.0099 -1971.0099 0.014382887 0.08117022 -0.026362094 -0.011659467 -1971.0099 0 53800 -1971.0099 -1971.0099 -0.0041486755 -0.13152689 0.060550582 0.058530284 -1971.0099 0 53900 -1971.0099 -1971.0099 -9.1377145e-06 5.6102025e-05 -1.4829888e-05 -6.8685281e-05 -1971.0099 0 54000 -1971.0099 -1971.0099 4.3380607e-05 5.9205341e-05 -1.1337667e-05 8.2274146e-05 -1971.0099 0 54069 -1971.0099 -1971.0099 -1.9295284e-07 -3.512204e-07 -1.8424029e-07 -4.339783e-08 -1971.0099 0 Loop time of 2.71901 on 1 procs for 801 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 = -1971.00384648 -1971.00992203 -1971.00992203 Force two-norm initial, final = 4.59832 3.58426e-10 Force max component initial, final = 4.00137 3.0463e-10 Final line search alpha, max atom move = 1 3.0463e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9946 | 1.9946 | 1.9946 | 0.0 | 73.36 Neigh | 0.41344 | 0.41344 | 0.41344 | 0.0 | 15.21 Comm | 0.09564 | 0.09564 | 0.09564 | 0.0 | 3.52 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.03 Other | | 0.2143 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 169 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 : 54069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54069 -1970.8984 -1970.8984 640.76818 -527.92833 675.9949 1774.238 -1970.8984 0 54100 -1970.8993 -1970.8993 35.981498 20.924646 -31.26379 118.28364 -1970.8993 0 54200 -1970.8993 -1970.8993 -1.5802307 -8.1699536 -25.274997 28.704259 -1970.8993 0 54300 -1970.8993 -1970.8993 0.18231793 -0.0049687286 0.38200424 0.16991827 -1970.8993 0 54400 -1970.8993 -1970.8993 1.0134646 1.5678692 1.3244247 0.14809993 -1970.8993 0 54500 -1970.8993 -1970.8993 -0.0029761262 0.0032577383 -0.0003375825 -0.011848534 -1970.8993 0 54600 -1970.8993 -1970.8993 -1.6211965e-05 -5.5774322e-05 -1.6049541e-05 2.3187969e-05 -1970.8993 0 54700 -1970.8993 -1970.8993 -3.1141272e-07 -7.1357713e-07 8.755024e-08 -3.0821128e-07 -1970.8993 0 54800 -1970.8993 -1970.8993 6.0247703e-08 8.3512123e-08 4.7303815e-08 4.9927173e-08 -1970.8993 0 54824 -1970.8993 -1970.8993 2.0842514e-08 -2.7664553e-08 -8.4266197e-09 9.8618715e-08 -1970.8993 0 Loop time of 2.40605 on 1 procs for 755 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 = -1970.89840364 -1970.89934129 -1970.89934129 Force two-norm initial, final = 1.7838 1.15222e-10 Force max component initial, final = 1.53883 8.55333e-11 Final line search alpha, max atom move = 1 8.55333e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8723 | 1.8723 | 1.8723 | 0.0 | 77.81 Neigh | 0.23112 | 0.23112 | 0.23112 | 0.0 | 9.61 Comm | 0.07125 | 0.07125 | 0.07125 | 0.0 | 2.96 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.03 Other | | 0.2304 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 54824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54824 -1970.9648 -1970.9648 -411.66765 181.52383 -395.20897 -1021.3178 -1970.9648 0 54900 -1970.9651 -1970.9651 -7.3670232 -19.303781 0.46068632 -3.2579751 -1970.9651 0 55000 -1970.9651 -1970.9651 -9.2491613 -4.8714236 -10.044076 -12.831984 -1970.9651 0 55100 -1970.9651 -1970.9651 -0.97871729 -0.71411103 -1.7657776 -0.45626327 -1970.9651 0 55200 -1970.9651 -1970.9651 0.092640909 -0.83879597 1.1444702 -0.027751538 -1970.9651 0 55232 -1970.9651 -1970.9651 0.2031189 0.056333169 0.38663236 0.16639117 -1970.9651 0 Loop time of 1.43208 on 1 procs for 408 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 = -1970.96483874 -1970.96513138 -1970.96513138 Force two-norm initial, final = 1.00202 0.00036971 Force max component initial, final = 0.885843 0.00033534 Final line search alpha, max atom move = 1 0.00033534 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0385 | 1.0385 | 1.0385 | 0.0 | 72.52 Neigh | 0.18401 | 0.18401 | 0.18401 | 0.0 | 12.85 Comm | 0.086944 | 0.086944 | 0.086944 | 0.0 | 6.07 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.03 Other | | 0.122 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55232 -1971.2004 -1971.2004 -1441.5284 886.1771 -1446.2232 -3764.5392 -1971.2004 0 55300 -1971.2044 -1971.2044 -24.037784 -20.852685 -17.248132 -34.012535 -1971.2044 0 55400 -1971.2045 -1971.2045 -9.1881724 -10.332761 -3.604884 -13.626872 -1971.2045 0 55500 -1971.2045 -1971.2045 -1.1193488 2.2593897 2.9045725 -8.5220087 -1971.2045 0 55600 -1971.2045 -1971.2045 0.52620745 0.68759434 0.22907613 0.66195189 -1971.2045 0 55700 -1971.2045 -1971.2045 -0.0022324617 -0.01514881 0.022247405 -0.013795979 -1971.2045 0 55800 -1971.2045 -1971.2045 -0.00077408576 -0.00063222618 -0.00092729971 -0.00076273139 -1971.2045 0 55853 -1971.2045 -1971.2045 1.7070646e-05 3.6490801e-06 0.00012572588 -7.8163022e-05 -1971.2045 0 Loop time of 2.10988 on 1 procs for 621 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 = -1971.20040643 -1971.20450753 -1971.20450753 Force two-norm initial, final = 3.72831 1.32274e-07 Force max component initial, final = 3.26511 1.09038e-07 Final line search alpha, max atom move = 1 1.09038e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4277 | 1.4277 | 1.4277 | 0.0 | 67.67 Neigh | 0.2751 | 0.2751 | 0.2751 | 0.0 | 13.04 Comm | 0.15867 | 0.15867 | 0.15867 | 0.0 | 7.52 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.03 Other | | 0.2476 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 55853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55853 -1971.5982 -1971.5982 -2298.6422 1775.9173 -2471.9268 -6199.9172 -1971.5982 0 55900 -1971.6092 -1971.6092 52.826851 83.837819 61.683649 12.959085 -1971.6092 0 56000 -1971.6097 -1971.6097 -21.53145 -25.714888 -22.444098 -16.435364 -1971.6097 0 56100 -1971.6097 -1971.6097 0.34359978 1.7613152 -8.7181126 7.9875968 -1971.6097 0 56200 -1971.6097 -1971.6097 0.083502766 0.18392331 -0.0773362 0.14392119 -1971.6097 0 56300 -1971.6097 -1971.6097 0.322267 0.47437 0.3354693 0.15696169 -1971.6097 0 56400 -1971.6097 -1971.6097 0.063595314 0.33025165 -0.035786037 -0.10367967 -1971.6097 0 56500 -1971.6097 -1971.6097 0.036683239 0.035324819 0.05955366 0.015171238 -1971.6097 0 56600 -1971.6097 -1971.6097 0.0023891481 0.0039360645 -0.00012107144 0.0033524514 -1971.6097 0 56700 -1971.6097 -1971.6097 1.5107514e-06 -1.2035217e-05 1.6189898e-05 3.7757353e-07 -1971.6097 0 56800 -1971.6097 -1971.6097 -1.0182454e-07 -3.237586e-07 -2.1587132e-07 2.3415631e-07 -1971.6097 0 56900 -1971.6097 -1971.6097 -3.9031215e-08 -6.5532291e-08 2.2441176e-08 -7.400253e-08 -1971.6097 0 56935 -1971.6097 -1971.6097 -1.2234396e-08 -2.0726443e-08 -2.9787149e-09 -1.2998031e-08 -1971.6097 0 Loop time of 3.53524 on 1 procs for 1082 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 = -1971.59820562 -1971.60973054 -1971.60973054 Force two-norm initial, final = 6.23521 3.21765e-11 Force max component initial, final = 5.37692 1.79717e-11 Final line search alpha, max atom move = 1 1.79717e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7895 | 2.7895 | 2.7895 | 0.0 | 78.90 Neigh | 0.26561 | 0.26561 | 0.26561 | 0.0 | 7.51 Comm | 0.094841 | 0.094841 | 0.094841 | 0.0 | 2.68 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.03 Other | | 0.3839 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56935 -1972.1377 -1972.1377 -3096.0714 2373.9044 -3449.8496 -8212.2689 -1972.1377 0 57000 -1972.158 -1972.158 645.80434 1186.8066 716.4427 34.163757 -1972.158 0 57100 -1972.1586 -1972.1586 -5.2023408 2.5023154 -6.9974804 -11.111857 -1972.1586 0 57200 -1972.1586 -1972.1586 -5.8315927 1.6729157 5.4481859 -24.61588 -1972.1586 0 57300 -1972.1586 -1972.1586 0.90595239 1.1692333 0.55915655 0.98946737 -1972.1586 0 57400 -1972.1586 -1972.1586 0.70066159 0.34856183 1.6652673 0.088155611 -1972.1586 0 57500 -1972.1586 -1972.1586 0.26447102 0.78450727 0.10347622 -0.094570426 -1972.1586 0 57600 -1972.1586 -1972.1586 0.27110635 0.28399384 0.34191177 0.18741344 -1972.1586 0 57700 -1972.1586 -1972.1586 -5.5079091e-05 0.051664476 -0.0053562002 -0.046473514 -1972.1586 0 57800 -1972.1586 -1972.1586 -0.14753663 -0.17683141 -0.12857331 -0.13720518 -1972.1586 0 57900 -1972.1586 -1972.1586 0.0039840195 0.014571176 0.011235878 -0.013854996 -1972.1586 0 57920 -1972.1586 -1972.1586 -0.03267714 -0.033548102 -0.038399554 -0.026083763 -1972.1586 0 Loop time of 3.22557 on 1 procs for 985 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 = -1972.13773148 -1972.15863397 -1972.15863397 Force two-norm initial, final = 8.32459 6.54903e-05 Force max component initial, final = 7.12115 3.32929e-05 Final line search alpha, max atom move = 1 3.32929e-05 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.575 | 2.575 | 2.575 | 0.0 | 79.83 Neigh | 0.29538 | 0.29538 | 0.29538 | 0.0 | 9.16 Comm | 0.070733 | 0.070733 | 0.070733 | 0.0 | 2.19 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.03 Other | | 0.2832 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 57920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57920 -1972.7801 -1972.7801 -3624.6069 3150.8924 -4416.6903 -9608.023 -1972.7801 0 58000 -1972.8086 -1972.8086 43.884413 -8.8924806 25.696745 114.84897 -1972.8086 0 58100 -1972.8093 -1972.8093 50.772359 109.62362 -24.233703 66.927163 -1972.8093 0 58200 -1972.8094 -1972.8094 2.2046898 -0.2524472 6.2991046 0.56741199 -1972.8094 0 58300 -1972.8094 -1972.8094 -0.3321144 -2.2348651 -3.7629901 5.001512 -1972.8094 0 58400 -1972.8094 -1972.8094 -0.35637772 -0.8602746 0.043527527 -0.25238608 -1972.8094 0 58500 -1972.8094 -1972.8094 -0.086906839 0.46382463 -0.11489225 -0.6096529 -1972.8094 0 58502 -1972.8094 -1972.8094 -0.13718306 -0.39540401 -0.13328831 0.11714315 -1972.8094 0 Loop time of 2.19157 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 = -1972.78012336 -1972.80936607 -1972.80936607 Force two-norm initial, final = 9.94986 0.000417153 Force max component initial, final = 8.32989 0.000342688 Final line search alpha, max atom move = 1 0.000342688 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 73.45 Neigh | 0.37263 | 0.37263 | 0.37263 | 0.0 | 17.00 Comm | 0.070664 | 0.070664 | 0.070664 | 0.0 | 3.22 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.03 Other | | 0.1379 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 176 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 : 58502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58502 -1973.4588 -1973.4588 -3902.9536 3909.4581 -5309.1086 -10309.21 -1973.4588 0 58600 -1973.4909 -1973.4909 -6.6921315 -269.50084 -198.12868 447.55313 -1973.4909 0 58700 -1973.4914 -1973.4914 -16.522625 20.101932 -15.489225 -54.180583 -1973.4914 0 58800 -1973.4915 -1973.4915 -9.2120571 -2.2426362 -10.461233 -14.932302 -1973.4915 0 58900 -1973.4915 -1973.4915 0.099538643 -2.1795112 2.3734342 0.10469299 -1973.4915 0 59000 -1973.4915 -1973.4915 0.18234878 0.56081186 0.11930064 -0.13306616 -1973.4915 0 59100 -1973.4915 -1973.4915 0.23358834 -0.089005208 -0.030122891 0.81989313 -1973.4915 0 59200 -1973.4915 -1973.4915 0.24797246 0.056530335 0.053393836 0.6339932 -1973.4915 0 59300 -1973.4915 -1973.4915 0.2534359 0.58526267 -0.78302944 0.95807448 -1973.4915 0 59400 -1973.4915 -1973.4915 0.045711833 -0.11737984 0.058799993 0.19571535 -1973.4915 0 59500 -1973.4915 -1973.4915 0.32092428 0.28706615 0.45263497 0.22307172 -1973.4915 0 59600 -1973.4915 -1973.4915 -0.0024772023 -0.0056345322 -0.00098911418 -0.00080796068 -1973.4915 0 59675 -1973.4915 -1973.4915 0.00096191577 0.0023512175 -0.00078738085 0.0013219107 -1973.4915 0 Loop time of 3.90122 on 1 procs for 1173 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 = -1973.45882641 -1973.49145402 -1973.49145402 Force two-norm initial, final = 10.9858 2.67835e-06 Force max component initial, final = 8.93586 2.03718e-06 Final line search alpha, max atom move = 1 2.03718e-06 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0188 | 3.0188 | 3.0188 | 0.0 | 77.38 Neigh | 0.38083 | 0.38083 | 0.38083 | 0.0 | 9.76 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 4.19 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.03 Other | | 0.3365 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 59675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59675 -1974.0625 -1974.0625 -3308.404 4795.6302 -6034.7631 -8686.079 -1974.0625 0 59700 -1974.0851 -1974.0851 413.96242 997.05432 -5.3234589 250.15641 -1974.0851 0 59800 -1974.0875 -1974.0875 -124.18164 -364.40608 -90.016225 81.877388 -1974.0875 0 59900 -1974.0876 -1974.0876 -4.1487253 -4.9971714 3.1804209 -10.629425 -1974.0876 0 60000 -1974.0876 -1974.0876 -2.856636 -3.2571312 -10.06653 4.7537532 -1974.0876 0 60100 -1974.0876 -1974.0876 -0.4676979 -0.45755863 -3.4749863 2.5294512 -1974.0876 0 60200 -1974.0876 -1974.0876 0.30585505 0.24311572 0.44109911 0.23335033 -1974.0876 0 60260 -1974.0876 -1974.0876 -0.094883982 -0.10258042 0.082348475 -0.26442 -1974.0876 0 Loop time of 2.14586 on 1 procs for 585 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 = -1974.06253561 -1974.08756374 -1974.08756374 Force two-norm initial, final = 10.3714 0.000323713 Force max component initial, final = 7.52723 0.000229155 Final line search alpha, max atom move = 1 0.000229155 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4875 | 1.4875 | 1.4875 | 0.0 | 69.32 Neigh | 0.36275 | 0.36275 | 0.36275 | 0.0 | 16.90 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 5.96 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.03 Other | | 0.1669 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 159 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 : 60260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60260 -1974.4259 -1974.4259 -1920.0563 5761.5745 -6405.7992 -5115.944 -1974.4259 0 60300 -1974.435 -1974.435 -118.32905 189.48894 -320.16149 -224.31459 -1974.435 0 60400 -1974.4355 -1974.4355 13.921998 27.699796 -8.0754243 22.141622 -1974.4355 0 60500 -1974.4355 -1974.4355 -0.96650352 -0.64759446 -0.81507258 -1.4368435 -1974.4355 0 60600 -1974.4355 -1974.4355 6.5726708 1.737098 8.6079684 9.372946 -1974.4355 0 60700 -1974.4355 -1974.4355 -0.18817138 -0.28617758 -0.062833738 -0.21550284 -1974.4355 0 60800 -1974.4355 -1974.4355 -0.0028115927 -0.0058876332 0.0065832904 -0.0091304353 -1974.4355 0 60900 -1974.4355 -1974.4355 -4.4654511e-06 0.00058669827 -0.0012852474 0.00068515281 -1974.4355 0 61000 -1974.4355 -1974.4355 9.4372069e-05 3.678149e-05 0.00011711457 0.00012922014 -1974.4355 0 61100 -1974.4355 -1974.4355 -1.3545779e-07 6.7488329e-08 -1.536524e-07 -3.2020929e-07 -1974.4355 0 61200 -1974.4355 -1974.4355 -1.1875693e-08 1.4348611e-07 -1.8701957e-07 7.9063804e-09 -1974.4355 0 61216 -1974.4355 -1974.4355 -1.2845095e-08 1.0742348e-08 -6.1048074e-08 1.1770442e-08 -1974.4355 0 Loop time of 3.19018 on 1 procs for 956 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 = -1974.42588754 -1974.43552805 -1974.43552805 Force two-norm initial, final = 8.80796 7.19073e-11 Force max component initial, final = 5.55012 5.29002e-11 Final line search alpha, max atom move = 1 5.29002e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3844 | 2.3844 | 2.3844 | 0.0 | 74.74 Neigh | 0.30292 | 0.30292 | 0.30292 | 0.0 | 9.50 Comm | 0.1133 | 0.1133 | 0.1133 | 0.0 | 3.55 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.03 Other | | 0.3883 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 126 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 : 61216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61216 -1974.3584 -1974.3584 439.0324 6463.8798 -6302.4212 1155.6386 -1974.3584 0 61300 -1974.3603 -1974.3603 -17.871533 -13.918172 -16.571122 -23.125304 -1974.3603 0 61400 -1974.3603 -1974.3603 3.4554394 -5.9746091 13.407827 2.9331009 -1974.3603 0 61500 -1974.3603 -1974.3603 0.0075176749 0.026712655 0.031224774 -0.035384404 -1974.3603 0 61600 -1974.3603 -1974.3603 -0.00051598388 -0.0043387609 0.0029646583 -0.00017384909 -1974.3603 0 61700 -1974.3603 -1974.3603 -8.1654496e-05 0.00097007064 -0.0014635233 0.00024848918 -1974.3603 0 61713 -1974.3603 -1974.3603 4.6858397e-06 -0.00013288778 0.00016145117 -1.4505872e-05 -1974.3603 0 Loop time of 1.73469 on 1 procs for 497 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 = -1974.35838111 -1974.36027126 -1974.36027126 Force two-norm initial, final = 7.89211 1.98924e-07 Force max component initial, final = 5.59984 1.39911e-07 Final line search alpha, max atom move = 1 1.39911e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2767 | 1.2767 | 1.2767 | 0.0 | 73.60 Neigh | 0.26642 | 0.26642 | 0.26642 | 0.0 | 15.36 Comm | 0.056414 | 0.056414 | 0.056414 | 0.0 | 3.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.03 Other | | 0.1345 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 61713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61713 -1973.721 -1973.721 3617.708 6742.2309 -5600.5554 9711.4485 -1973.721 0 61800 -1973.7492 -1973.7492 -226.45291 -77.571298 -303.15973 -298.62772 -1973.7492 0 61900 -1973.7496 -1973.7496 -3.7368628 -1.3171384 -5.1259974 -4.7674527 -1973.7496 0 62000 -1973.7496 -1973.7496 -4.4842251 -7.6616192 -2.5366377 -3.2544183 -1973.7496 0 62100 -1973.7496 -1973.7496 1.5236438 2.57988 2.394127 -0.40307552 -1973.7496 0 62200 -1973.7496 -1973.7496 0.034200333 -0.032014649 0.20535758 -0.070741934 -1973.7496 0 62298 -1973.7496 -1973.7496 0.14705928 0.69989595 -0.18431293 -0.074405166 -1973.7496 0 Loop time of 2.17327 on 1 procs for 585 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 = -1973.72100696 -1973.74960632 -1973.74960632 Force two-norm initial, final = 11.6815 0.000695819 Force max component initial, final = 8.4135 0.000606353 Final line search alpha, max atom move = 1 0.000606353 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5879 | 1.5879 | 1.5879 | 0.0 | 73.07 Neigh | 0.40802 | 0.40802 | 0.40802 | 0.0 | 18.77 Comm | 0.041774 | 0.041774 | 0.041774 | 0.0 | 1.92 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.03 Other | | 0.1348 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 62298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62298 -1972.528 -1972.528 6896.1268 6273.1945 -4459.2283 18874.414 -1972.528 0 62300 -1972.5354 -1972.5354 552.38092 1329.798 3870.4471 -3543.1024 -1972.5354 0 62400 -1972.6239 -1972.6239 -827.07227 -271.46019 -1264.8731 -944.88353 -1972.6239 0 62500 -1972.6258 -1972.6258 -1.6422849 -5.7822793 -4.3581811 5.2136055 -1972.6258 0 62600 -1972.6258 -1972.6258 1.2814106 -8.1691506 6.2976767 5.7157056 -1972.6258 0 62700 -1972.6258 -1972.6258 0.051084448 -0.43800027 -0.018092419 0.60934604 -1972.6258 0 62800 -1972.6258 -1972.6258 -0.0053327202 -0.011569165 -0.0056803463 0.0012513504 -1972.6258 0 62900 -1972.6258 -1972.6258 0.00029992654 0.00037977566 0.0011261251 -0.00060612113 -1972.6258 0 63000 -1972.6258 -1972.6258 -8.8146984e-06 -1.054179e-06 -1.8763655e-05 -6.6262614e-06 -1972.6258 0 63100 -1972.6258 -1972.6258 2.4407724e-08 6.0459993e-08 3.8964882e-08 -2.6201701e-08 -1972.6258 0 63125 -1972.6258 -1972.6258 1.7004525e-08 2.3952381e-08 1.5201585e-08 1.1859608e-08 -1972.6258 0 Loop time of 2.97243 on 1 procs for 827 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 = -1972.52799109 -1972.62583068 -1972.62583068 Force two-norm initial, final = 18.4889 3.81704e-11 Force max component initial, final = 16.3549 2.0761e-11 Final line search alpha, max atom move = 1 2.0761e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2926 | 2.2926 | 2.2926 | 0.0 | 77.13 Neigh | 0.40651 | 0.40651 | 0.40651 | 0.0 | 13.68 Comm | 0.088113 | 0.088113 | 0.088113 | 0.0 | 2.96 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.03 Other | | 0.184 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 224 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63125 -1970.9575 -1970.9575 9507.4653 5100.779 -3173.0187 26594.635 -1970.9575 0 63200 -1971.1334 -1971.1334 -851.67217 -1222.0584 2007.6068 -3340.5649 -1971.1334 0 63300 -1971.1376 -1971.1376 -160.76888 -366.97508 -108.60317 -6.7283834 -1971.1376 0 63400 -1971.1376 -1971.1376 21.750687 1.3801472 29.804734 34.067181 -1971.1376 0 63500 -1971.1376 -1971.1376 -1.5395269 -0.43013549 -4.2346073 0.046162042 -1971.1376 0 63600 -1971.1376 -1971.1376 -0.52517423 -4.8694305 1.2262794 2.0676283 -1971.1376 0 63700 -1971.1376 -1971.1376 1.1523578 1.450665 0.70957595 1.2968323 -1971.1376 0 63800 -1971.1376 -1971.1376 -0.010045126 0.041705329 0.027484674 -0.099325382 -1971.1376 0 63808 -1971.1376 -1971.1376 0.0092527217 -0.016976849 0.00019194872 0.044543066 -1971.1376 0 Loop time of 2.09599 on 1 procs for 683 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 = -1970.95753159 -1971.13762533 -1971.13762533 Force two-norm initial, final = 24.8148 6.19509e-05 Force max component initial, final = 23.0529 3.86061e-05 Final line search alpha, max atom move = 1 3.86061e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3015 | 1.3015 | 1.3015 | 0.0 | 62.10 Neigh | 0.5464 | 0.5464 | 0.5464 | 0.0 | 26.07 Comm | 0.06776 | 0.06776 | 0.06776 | 0.0 | 3.23 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.04 Other | | 0.1794 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 264 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63808 -1969.2432 -1969.2432 10802.021 3543.4038 -2061.2569 30923.917 -1969.2432 0 63900 -1969.4737 -1969.4737 -455.09668 -365.8643 -120.26041 -879.16534 -1969.4737 0 64000 -1969.4767 -1969.4767 -120.28691 -239.58708 159.62464 -280.89829 -1969.4767 0 64100 -1969.4767 -1969.4767 22.218724 40.562039 -4.600345 30.694477 -1969.4767 0 64200 -1969.4767 -1969.4767 -0.21106668 -1.223188 2.516291 -1.926303 -1969.4767 0 64300 -1969.4767 -1969.4767 0.017260789 0.037176455 0.014582506 2.3405874e-05 -1969.4767 0 64400 -1969.4767 -1969.4767 0.00070009305 -0.0032092217 0.010881991 -0.0055724902 -1969.4767 0 64500 -1969.4767 -1969.4767 0.00030096546 -0.00071329315 -0.00042154897 0.0020377385 -1969.4767 0 64600 -1969.4767 -1969.4767 -2.8157141e-07 -3.810489e-07 -6.8167237e-08 -3.9549808e-07 -1969.4767 0 64647 -1969.4767 -1969.4767 -9.6808166e-08 -1.2434471e-07 6.8414916e-08 -2.3449471e-07 -1969.4767 0 Loop time of 2.80138 on 1 procs for 839 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 = -1969.24319907 -1969.47674334 -1969.47674334 Force two-norm initial, final = 28.423 3.01401e-10 Force max component initial, final = 26.8192 2.03346e-10 Final line search alpha, max atom move = 1 2.03346e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.086 | 2.086 | 2.086 | 0.0 | 74.46 Neigh | 0.34436 | 0.34436 | 0.34436 | 0.0 | 12.29 Comm | 0.080963 | 0.080963 | 0.080963 | 0.0 | 2.89 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.03 Other | | 0.289 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 64647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64647 -1967.5578 -1967.5578 11175.56 2188.2234 -1201.1459 32539.601 -1967.5578 0 64700 -1967.7993 -1967.7993 -657.11911 -671.91922 -1199.6999 -99.738253 -1967.7993 0 64800 -1967.806 -1967.806 -123.67616 -325.61625 70.150496 -115.56273 -1967.806 0 64900 -1967.8061 -1967.8061 25.153699 23.03276 -43.304868 95.733205 -1967.8061 0 65000 -1967.8061 -1967.8061 3.9304971 16.786007 -2.4855525 -2.5089632 -1967.8061 0 65100 -1967.8061 -1967.8061 -2.3917983 -1.9116679 -2.4967657 -2.7669614 -1967.8061 0 65200 -1967.8061 -1967.8061 0.0060683075 0.094032459 0.20049762 -0.27632515 -1967.8061 0 65300 -1967.8061 -1967.8061 -0.14474162 -0.22797839 -0.13451745 -0.071729021 -1967.8061 0 65400 -1967.8061 -1967.8061 -0.0022942864 -0.0043973386 -0.0051450122 0.0026594917 -1967.8061 0 65500 -1967.8061 -1967.8061 -6.4817641e-05 -0.00061960773 -0.00027972972 0.00070488453 -1967.8061 0 65578 -1967.8061 -1967.8061 -1.8199992e-06 -9.0780279e-07 -1.82804e-06 -2.7241548e-06 -1967.8061 0 Loop time of 3.30603 on 1 procs for 931 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 = -1967.55778616 -1967.80611198 -1967.80611198 Force two-norm initial, final = 29.7085 6.70326e-09 Force max component initial, final = 28.2373 2.36378e-09 Final line search alpha, max atom move = 1 2.36378e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.339 | 2.339 | 2.339 | 0.0 | 70.75 Neigh | 0.47332 | 0.47332 | 0.47332 | 0.0 | 14.32 Comm | 0.18069 | 0.18069 | 0.18069 | 0.0 | 5.47 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.03 Other | | 0.3117 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 65578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65578 -1966.0005 -1966.0005 10457.222 618.6057 -669.53317 31422.593 -1966.0005 0 65600 -1966.2035 -1966.2035 608.49121 -5235.1295 3487.5279 3573.0752 -1966.2035 0 65700 -1966.2283 -1966.2283 -311.22272 -446.20864 -160.9204 -326.53911 -1966.2283 0 65800 -1966.2292 -1966.2292 -15.037062 5.9057393 -7.4898228 -43.527104 -1966.2292 0 65900 -1966.2292 -1966.2292 1.7692254 -1.2839521 -1.1341258 7.7257539 -1966.2292 0 66000 -1966.2293 -1966.2293 -3.0041066 -6.4065733 -2.8632981 0.25755156 -1966.2293 0 66100 -1966.2293 -1966.2293 -23.336634 -29.802643 -8.4582532 -31.749005 -1966.2293 0 66200 -1966.2293 -1966.2293 0.53315383 0.055820557 1.0197299 0.52391105 -1966.2293 0 66300 -1966.2293 -1966.2293 0.073164546 0.23609522 0.07751769 -0.094119268 -1966.2293 0 66400 -1966.2293 -1966.2293 -0.00057897014 -0.0065027704 0.00067970155 0.0040861585 -1966.2293 0 66500 -1966.2293 -1966.2293 0.00092031195 0.00042804976 0.00047409353 0.0018587926 -1966.2293 0 66600 -1966.2293 -1966.2293 3.2037814e-05 4.9802435e-05 5.1472481e-05 -5.1614741e-06 -1966.2293 0 66700 -1966.2293 -1966.2293 9.5484409e-07 1.811634e-06 2.8920486e-07 7.6369345e-07 -1966.2293 0 66706 -1966.2293 -1966.2293 9.6574444e-08 -2.2440089e-07 3.993108e-07 1.1481342e-07 -1966.2293 0 Loop time of 3.98679 on 1 procs for 1128 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 = -1966.00049655 -1966.22925266 -1966.22925266 Force two-norm initial, final = 28.6124 4.39746e-10 Force max component initial, final = 27.2855 3.46935e-10 Final line search alpha, max atom move = 1 3.46935e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8387 | 2.8387 | 2.8387 | 0.0 | 71.20 Neigh | 0.58927 | 0.58927 | 0.58927 | 0.0 | 14.78 Comm | 0.14254 | 0.14254 | 0.14254 | 0.0 | 3.58 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.017391 | 0.017391 | 0.017391 | 0.0 | 0.44 Other | | 0.3986 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 260 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 : 66706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66706 -1964.607 -1964.607 9627.5417 -65.103532 -307.39746 29255.126 -1964.607 0 66800 -1964.802 -1964.802 -1156.2145 -236.99991 -1655.3418 -1576.3018 -1964.802 0 66900 -1964.8027 -1964.8027 -5.4317543 3.8462832 -41.44303 21.301484 -1964.8027 0 67000 -1964.8027 -1964.8027 -92.840471 -169.31689 -112.92325 3.7187234 -1964.8027 0 67100 -1964.8027 -1964.8027 15.757856 10.145965 24.151723 12.975878 -1964.8027 0 67200 -1964.8027 -1964.8027 -0.29482778 -1.3671503 1.6373665 -1.1546996 -1964.8027 0 67300 -1964.8027 -1964.8027 -0.059558989 -0.083869699 -0.052200055 -0.042607212 -1964.8027 0 67400 -1964.8027 -1964.8027 -0.005313049 0.0041017392 -0.011783415 -0.0082574709 -1964.8027 0 67500 -1964.8027 -1964.8027 -1.0092527e-08 3.9583552e-07 -2.7073219e-07 -1.5538091e-07 -1964.8027 0 67582 -1964.8027 -1964.8027 2.7113487e-08 2.3639453e-08 4.8815128e-08 8.8858801e-09 -1964.8027 0 Loop time of 3.26683 on 1 procs for 876 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 = -1964.60700533 -1964.80269939 -1964.80269939 Force two-norm initial, final = 26.6001 5.71291e-11 Force max component initial, final = 25.4194 4.24377e-11 Final line search alpha, max atom move = 1 4.24377e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2358 | 2.2358 | 2.2358 | 0.0 | 68.44 Neigh | 0.62659 | 0.62659 | 0.62659 | 0.0 | 19.18 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 3.24 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.03 Other | | 0.2974 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 258 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 : 67582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67582 -1963.3933 -1963.3933 8576.6488 -576.24657 -108.56496 26414.758 -1963.3933 0 67600 -1963.5316 -1963.5316 2557.0667 2172.2314 -5513.5621 11012.531 -1963.5316 0 67700 -1963.55 -1963.55 -530.69192 839.2469 -1817.1812 -614.14148 -1963.55 0 67800 -1963.5508 -1963.5508 -66.521898 -44.038101 -102.62869 -52.898907 -1963.5508 0 67900 -1963.5509 -1963.5509 12.390087 26.66048 -7.9886447 18.498427 -1963.5509 0 68000 -1963.5509 -1963.5509 3.0966414 -1.2889597 19.002259 -8.4233751 -1963.5509 0 68100 -1963.5509 -1963.5509 1.8916322 3.1787866 4.6238348 -2.1277248 -1963.5509 0 68200 -1963.5509 -1963.5509 0.071786766 0.25814061 -0.34077549 0.29799518 -1963.5509 0 68300 -1963.5509 -1963.5509 0.032064412 0.17013311 -0.085760282 0.011820406 -1963.5509 0 68400 -1963.5509 -1963.5509 -0.13795842 -0.015061276 -0.16243109 -0.23638289 -1963.5509 0 68500 -1963.5509 -1963.5509 -0.0011889113 -0.0036485758 0.00043632287 -0.00035448086 -1963.5509 0 68600 -1963.5509 -1963.5509 -0.00015061549 -0.00018295407 -0.00082779927 0.00055890689 -1963.5509 0 68700 -1963.5509 -1963.5509 2.8540338e-06 -1.5040663e-05 -6.3314167e-06 2.9934181e-05 -1963.5509 0 68724 -1963.5509 -1963.5509 2.7503695e-08 3.0742835e-08 2.032968e-08 3.1438571e-08 -1963.5509 0 Loop time of 4.06871 on 1 procs for 1142 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 = -1963.39330038 -1963.55089372 -1963.55089372 Force two-norm initial, final = 23.9883 7.73715e-11 Force max component initial, final = 22.9653 2.73326e-11 Final line search alpha, max atom move = 1 2.73326e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9015 | 2.9015 | 2.9015 | 0.0 | 71.31 Neigh | 0.63425 | 0.63425 | 0.63425 | 0.0 | 15.59 Comm | 0.20987 | 0.20987 | 0.20987 | 0.0 | 5.16 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.03 Other | | 0.3215 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 287 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68724 -1962.3588 -1962.3588 7316.4634 -905.45025 -15.109532 22869.95 -1962.3588 0 68800 -1962.4763 -1962.4763 554.98347 931.50799 395.51935 337.92308 -1962.4763 0 68900 -1962.4784 -1962.4784 -50.992065 -158.77099 -39.648018 45.442813 -1962.4784 0 69000 -1962.4784 -1962.4784 -12.793683 1.0450612 -10.696138 -28.729971 -1962.4784 0 69100 -1962.4784 -1962.4784 2.0641318 1.2068878 1.6259514 3.3595561 -1962.4784 0 69200 -1962.4784 -1962.4784 -13.137298 -29.422568 -4.8029145 -5.1864097 -1962.4784 0 69300 -1962.4784 -1962.4784 -0.15281237 -0.021154631 -0.17098848 -0.26629399 -1962.4784 0 69400 -1962.4784 -1962.4784 0.0039192778 -0.049533165 0.0077875874 0.053503411 -1962.4784 0 69470 -1962.4784 -1962.4784 0.0053745967 -0.00025599721 0.010521381 0.0058584069 -1962.4784 0 Loop time of 2.84013 on 1 procs for 746 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 = -1962.35884023 -1962.47841972 -1962.47841972 Force two-norm initial, final = 20.7741 1.05768e-05 Force max component initial, final = 19.8946 9.15662e-06 Final line search alpha, max atom move = 1 9.15662e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9088 | 1.9088 | 1.9088 | 0.0 | 67.21 Neigh | 0.54798 | 0.54798 | 0.54798 | 0.0 | 19.29 Comm | 0.098524 | 0.098524 | 0.098524 | 0.0 | 3.47 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.03 Other | | 0.2838 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 249 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 : 69470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69470 -1961.4927 -1961.4927 6079.4729 -1103.5321 41.227993 19300.723 -1961.4927 0 69500 -1961.5717 -1961.5717 -244.16826 -1013.8815 2438.6436 -2157.2669 -1961.5717 0 69600 -1961.5789 -1961.5789 61.381709 -152.14549 146.82069 189.46992 -1961.5789 0 69700 -1961.579 -1961.579 -19.174031 1.1975797 -51.921635 -6.7980358 -1961.579 0 69800 -1961.579 -1961.579 -14.869449 -27.358297 19.780413 -37.030464 -1961.579 0 69900 -1961.579 -1961.579 -4.4800579 -6.5702821 -3.4914169 -3.3784746 -1961.579 0 70000 -1961.579 -1961.579 -0.29561083 -0.027252347 -0.50974617 -0.34983399 -1961.579 0 70100 -1961.579 -1961.579 -0.016385757 -0.0071148136 -0.014865853 -0.027176606 -1961.579 0 70200 -1961.579 -1961.579 0.007505031 0.014621601 0.0014945352 0.0063989574 -1961.579 0 70300 -1961.579 -1961.579 1.8810897e-07 1.7322973e-07 1.4657069e-07 2.4452649e-07 -1961.579 0 70396 -1961.579 -1961.579 6.9574001e-08 2.4621792e-08 -8.6803249e-08 2.7090346e-07 -1961.579 0 Loop time of 2.31132 on 1 procs for 926 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 = -1961.4927155 -1961.57902869 -1961.57902869 Force two-norm initial, final = 17.5412 2.77741e-10 Force max component initial, final = 16.7981 2.35777e-10 Final line search alpha, max atom move = 1 2.35777e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5817 | 1.5817 | 1.5817 | 0.0 | 68.43 Neigh | 0.4307 | 0.4307 | 0.4307 | 0.0 | 18.63 Comm | 0.089388 | 0.089388 | 0.089388 | 0.0 | 3.87 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.05 Other | | 0.2083 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 70396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70396 -1960.7855 -1960.7855 4894.1725 -1167.621 18.897071 15831.242 -1960.7855 0 70400 -1960.806 -1960.806 -15060.398 -21783.6 -22595.2 -802.39441 -1960.806 0 70500 -1960.8441 -1960.8441 -386.64979 -255.15324 -24.872154 -879.92397 -1960.8441 0 70600 -1960.8443 -1960.8443 0.59971804 -6.0409035 6.5541703 1.2858874 -1960.8443 0 70700 -1960.8444 -1960.8444 3.1909596 -0.70007815 4.8879534 5.3850034 -1960.8444 0 70800 -1960.8444 -1960.8444 -0.77182936 -0.09619241 -1.321637 -0.89765864 -1960.8444 0 70900 -1960.8444 -1960.8444 -0.13505902 0.33182467 -0.44293038 -0.29407136 -1960.8444 0 71000 -1960.8444 -1960.8444 0.02860958 -0.13301369 0.33517226 -0.11632983 -1960.8444 0 71100 -1960.8444 -1960.8444 0.00037048895 0.043424218 0.0055137719 -0.047826523 -1960.8444 0 71200 -1960.8444 -1960.8444 0.00049388799 0.00054862433 0.00056820865 0.00036483099 -1960.8444 0 71300 -1960.8444 -1960.8444 3.8756437e-07 3.3401086e-07 5.4056657e-08 7.7462559e-07 -1960.8444 0 71400 -1960.8444 -1960.8444 1.3406721e-07 5.8430441e-08 7.4954418e-08 2.6881677e-07 -1960.8444 0 71432 -1960.8444 -1960.8444 6.1768614e-08 1.6801773e-07 1.1237403e-07 -9.5085914e-08 -1960.8444 0 Loop time of 2.38603 on 1 procs for 1036 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 = -1960.7855404 -1960.84435869 -1960.84435869 Force two-norm initial, final = 14.3977 2.28195e-10 Force max component initial, final = 13.7844 1.46353e-10 Final line search alpha, max atom move = 1 1.46353e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8119 | 1.8119 | 1.8119 | 0.0 | 75.94 Neigh | 0.2641 | 0.2641 | 0.2641 | 0.0 | 11.07 Comm | 0.097252 | 0.097252 | 0.097252 | 0.0 | 4.08 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.05 Other | | 0.2113 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59899 ave 59899 max 59899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59899 Ave neighs/atom = 516.371 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 : 71432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71432 -1960.2288 -1960.2288 3842.6413 -1030.2382 57.529155 12500.633 -1960.2288 0 71500 -1960.265 -1960.265 -420.65653 -544.66867 -191.25514 -526.04578 -1960.265 0 71600 -1960.2659 -1960.2659 -58.683772 -108.08127 -78.980091 11.010045 -1960.2659 0 71700 -1960.266 -1960.266 -3.8747646 -7.1290143 -2.7254465 -1.7698329 -1960.266 0 71800 -1960.266 -1960.266 -0.80735887 -1.6889503 0.20629035 -0.93941665 -1960.266 0 71900 -1960.266 -1960.266 0.0013976471 -0.015812588 -0.029880981 0.04988651 -1960.266 0 72000 -1960.266 -1960.266 -2.9984065e-05 -0.00059684591 -0.00062325046 0.0011301442 -1960.266 0 72100 -1960.266 -1960.266 3.1425644e-08 -2.4977974e-07 2.1836965e-07 1.2568702e-07 -1960.266 0 72158 -1960.266 -1960.266 -3.6088619e-08 -7.9741631e-08 -1.420939e-07 1.1356967e-07 -1960.266 0 Loop time of 2.11577 on 1 procs for 726 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 = -1960.22880803 -1960.26598468 -1960.26598468 Force two-norm initial, final = 11.3725 2.67043e-10 Force max component initial, final = 10.8884 1.23799e-10 Final line search alpha, max atom move = 1 1.23799e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5046 | 1.5046 | 1.5046 | 0.0 | 71.11 Neigh | 0.33122 | 0.33122 | 0.33122 | 0.0 | 15.65 Comm | 0.077463 | 0.077463 | 0.077463 | 0.0 | 3.66 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.04 Other | | 0.2015 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 148 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 : 72158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72158 -1959.8138 -1959.8138 2871.4053 -753.22988 46.606656 9320.8391 -1959.8138 0 72200 -1959.8338 -1959.8338 -85.599663 -77.810018 -70.110588 -108.87838 -1959.8338 0 72300 -1959.8347 -1959.8347 -3.5799373 5.8861271 -3.7803032 -12.845636 -1959.8347 0 72400 -1959.8348 -1959.8348 -2.8095271 6.6713021 -4.08109 -11.018794 -1959.8348 0 72500 -1959.8348 -1959.8348 0.43585749 -3.3753362 6.4325809 -1.7496722 -1959.8348 0 72600 -1959.8348 -1959.8348 -0.30278558 -0.66492609 1.142786 -1.3862167 -1959.8348 0 72700 -1959.8348 -1959.8348 0.37025373 0.65626205 0.084279569 0.37021956 -1959.8348 0 72800 -1959.8348 -1959.8348 -0.30288872 -0.65608678 -0.75027681 0.49769744 -1959.8348 0 72826 -1959.8348 -1959.8348 -0.11908368 0.048553363 -0.22385788 -0.18194651 -1959.8348 0 Loop time of 1.65339 on 1 procs for 668 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.8138348 -1959.83476461 -1959.83476461 Force two-norm initial, final = 8.47549 0.000291546 Force max component initial, final = 8.12104 0.000195081 Final line search alpha, max atom move = 1 0.000195081 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2124 | 1.2124 | 1.2124 | 0.0 | 73.33 Neigh | 0.22326 | 0.22326 | 0.22326 | 0.0 | 13.50 Comm | 0.064538 | 0.064538 | 0.064538 | 0.0 | 3.90 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.04 Other | | 0.1524 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 149 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 : 72826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72826 -1959.5354 -1959.5354 1840.9265 -608.4134 51.510502 6079.6824 -1959.5354 0 72900 -1959.5445 -1959.5445 42.062813 283.20814 -481.57119 324.55149 -1959.5445 0 73000 -1959.5448 -1959.5448 20.570601 -20.625612 39.480447 42.856967 -1959.5448 0 73100 -1959.5448 -1959.5448 -1.9212178 4.7713175 -7.8706391 -2.6643318 -1959.5448 0 73200 -1959.5448 -1959.5448 -0.37873722 -0.14554254 0.70082363 -1.6914927 -1959.5448 0 73300 -1959.5448 -1959.5448 0.022040347 -0.04901589 0.13099091 -0.01585398 -1959.5448 0 73400 -1959.5448 -1959.5448 -0.00025506976 -0.0035467118 -0.00045191758 0.0032334201 -1959.5448 0 73466 -1959.5448 -1959.5448 0.0033379025 0.0033942692 0.0051326675 0.0014867708 -1959.5448 0 Loop time of 1.66691 on 1 procs for 640 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 = -1959.53544683 -1959.54480539 -1959.54480539 Force two-norm initial, final = 5.54632 5.53075e-06 Force max component initial, final = 5.29827 4.47356e-06 Final line search alpha, max atom move = 1 4.47356e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2578 | 1.2578 | 1.2578 | 0.0 | 75.46 Neigh | 0.18217 | 0.18217 | 0.18217 | 0.0 | 10.93 Comm | 0.056333 | 0.056333 | 0.056333 | 0.0 | 3.38 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.017324 | 0.017324 | 0.017324 | 0.0 | 1.04 Other | | 0.1532 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 73466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73466 -1959.3893 -1959.3893 983.08118 -316.23086 21.634004 3243.8404 -1959.3893 0 73500 -1959.3918 -1959.3918 38.956933 41.462561 10.775773 64.632464 -1959.3918 0 73600 -1959.3919 -1959.3919 -19.230326 -10.894193 -31.225881 -15.570904 -1959.3919 0 73700 -1959.3919 -1959.3919 3.7834522 13.956672 -21.045225 18.43891 -1959.3919 0 73800 -1959.3919 -1959.3919 -0.032260024 -0.0083591619 -0.14834262 0.059921707 -1959.3919 0 73900 -1959.3919 -1959.3919 -0.0009678367 0.0048167621 -0.010411096 0.0026908239 -1959.3919 0 74000 -1959.3919 -1959.3919 -0.00028251517 -0.00040198907 -0.00092289672 0.00047734029 -1959.3919 0 74100 -1959.3919 -1959.3919 -3.348689e-06 -2.7834168e-06 -4.1412734e-06 -3.1213766e-06 -1959.3919 0 74193 -1959.3919 -1959.3919 2.9984014e-08 -1.1200971e-08 2.0767655e-08 8.038536e-08 -1959.3919 0 Loop time of 2.46738 on 1 procs for 727 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 = -1959.38926866 -1959.39191662 -1959.39191662 Force two-norm initial, final = 2.95481 8.21108e-11 Force max component initial, final = 2.82733 7.00641e-11 Final line search alpha, max atom move = 1 7.00641e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8789 | 1.8789 | 1.8789 | 0.0 | 76.15 Neigh | 0.29736 | 0.29736 | 0.29736 | 0.0 | 12.05 Comm | 0.088209 | 0.088209 | 0.088209 | 0.0 | 3.57 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.04 Other | | 0.2018 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 74193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74193 -1959.3731 -1959.3731 122.96795 77.404123 -111.83763 403.33737 -1959.3731 0 74200 -1959.3731 -1959.3731 3.3957952 -27.409045 12.476137 25.120294 -1959.3731 0 74300 -1959.3731 -1959.3731 -2.9908506 1.405959 0.48633612 -10.864847 -1959.3731 0 74400 -1959.3731 -1959.3731 -0.39623806 -0.0097916941 -1.1800362 0.0011136699 -1959.3731 0 74500 -1959.3731 -1959.3731 -0.14295152 -0.28699579 -0.079886471 -0.061972309 -1959.3731 0 74600 -1959.3731 -1959.3731 -0.020689138 -0.017158753 -0.016299071 -0.028609591 -1959.3731 0 74700 -1959.3731 -1959.3731 -2.9207972e-05 -1.1377192e-05 -6.9891251e-05 -6.355473e-06 -1959.3731 0 74800 -1959.3731 -1959.3731 4.2184411e-09 3.2660078e-08 -2.0682595e-08 6.7783967e-10 -1959.3731 0 74834 -1959.3731 -1959.3731 -7.0117876e-08 -1.6643654e-07 3.8137802e-09 -4.7730871e-08 -1959.3731 0 Loop time of 2.04323 on 1 procs for 641 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 = -1959.37305179 -1959.37309339 -1959.37309339 Force two-norm initial, final = 0.384306 1.64949e-10 Force max component initial, final = 0.351577 1.45079e-10 Final line search alpha, max atom move = 1 1.45079e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6327 | 1.6327 | 1.6327 | 0.0 | 79.91 Neigh | 0.14089 | 0.14089 | 0.14089 | 0.0 | 6.90 Comm | 0.085116 | 0.085116 | 0.085116 | 0.0 | 4.17 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.03 Other | | 0.1836 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74834 -1959.4856 -1959.4856 -729.24643 207.07649 -11.555227 -2383.2606 -1959.4856 0 74900 -1959.487 -1959.487 50.008914 3.3099384 37.188432 109.52837 -1959.487 0 75000 -1959.487 -1959.487 -4.2516409 -6.5608459 5.0192702 -11.213347 -1959.487 0 75100 -1959.487 -1959.487 0.38934322 -4.9139284 1.7326397 4.3493184 -1959.487 0 75200 -1959.487 -1959.487 0.1794513 0.31686346 0.097306413 0.12418404 -1959.487 0 75300 -1959.487 -1959.487 -0.062190649 0.16198762 -0.001951794 -0.34660777 -1959.487 0 75400 -1959.487 -1959.487 -0.00014203659 -0.023032835 -0.01918999 0.041796715 -1959.487 0 75476 -1959.487 -1959.487 -0.0053373452 0.0048492057 -0.00038949997 -0.020471741 -1959.487 0 Loop time of 2.31734 on 1 procs for 642 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 = -1959.48557509 -1959.48704159 -1959.48704159 Force two-norm initial, final = 2.16746 1.89701e-05 Force max component initial, final = 2.07744 1.78447e-05 Final line search alpha, max atom move = 1 1.78447e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6491 | 1.6491 | 1.6491 | 0.0 | 71.16 Neigh | 0.29862 | 0.29862 | 0.29862 | 0.0 | 12.89 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 4.61 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.03 Other | | 0.262 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75476 -1959.7295 -1959.7295 -1586.9999 387.52561 -87.478965 -5061.0464 -1959.7295 0 75500 -1959.7354 -1959.7354 225.79544 658.01222 -326.8267 346.20078 -1959.7354 0 75600 -1959.7364 -1959.7364 12.40424 -15.282196 39.781711 12.713205 -1959.7364 0 75700 -1959.7364 -1959.7364 5.6643872 7.1179905 7.0337562 2.8414151 -1959.7364 0 75800 -1959.7364 -1959.7364 1.7659878 -0.71098541 6.0567734 -0.047824532 -1959.7364 0 75900 -1959.7364 -1959.7364 0.046545222 0.241958 0.0069984321 -0.10932077 -1959.7364 0 76000 -1959.7364 -1959.7364 0.16830214 -0.016017354 0.26036049 0.26056327 -1959.7364 0 76100 -1959.7364 -1959.7364 0.011388165 0.018486918 0.032396142 -0.016718565 -1959.7364 0 76200 -1959.7364 -1959.7364 0.0011257629 -0.015139599 0.0041883432 0.014328545 -1959.7364 0 76300 -1959.7364 -1959.7364 4.3302245e-06 5.9832984e-05 -4.1222378e-05 -5.6199329e-06 -1959.7364 0 76400 -1959.7364 -1959.7364 -1.4294907e-08 -2.8447933e-07 2.0114582e-07 4.044878e-08 -1959.7364 0 76429 -1959.7364 -1959.7364 2.0687709e-08 5.3379394e-08 5.8159146e-08 -4.9475412e-08 -1959.7364 0 Loop time of 2.17076 on 1 procs for 953 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.72952367 -1959.73636945 -1959.73636945 Force two-norm initial, final = 4.6036 1.3129e-10 Force max component initial, final = 4.41134 5.06871e-11 Final line search alpha, max atom move = 1 5.06871e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.674 | 1.674 | 1.674 | 0.0 | 77.12 Neigh | 0.15752 | 0.15752 | 0.15752 | 0.0 | 7.26 Comm | 0.074991 | 0.074991 | 0.074991 | 0.0 | 3.45 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.05 Other | | 0.263 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 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 : 76429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76429 -1960.1099 -1960.1099 -2386.2436 663.08599 -85.131774 -7736.685 -1960.1099 0 76500 -1960.1257 -1960.1257 -35.631757 -66.286506 33.584648 -74.193414 -1960.1257 0 76600 -1960.1261 -1960.1261 -19.147762 -29.452998 -12.243547 -15.746742 -1960.1261 0 76700 -1960.1261 -1960.1261 0.63061455 0.29384351 1.5513216 0.046678575 -1960.1261 0 76800 -1960.1261 -1960.1261 -0.014320571 -0.039470999 0.010172393 -0.013663108 -1960.1261 0 76900 -1960.1261 -1960.1261 0.00013164148 0.00071255995 -0.000102458 -0.00021517751 -1960.1261 0 77000 -1960.1261 -1960.1261 -6.4010731e-06 -5.1798721e-06 -9.6050385e-06 -4.4183086e-06 -1960.1261 0 77051 -1960.1261 -1960.1261 8.6598365e-07 1.2432312e-06 8.1206665e-07 5.4265313e-07 -1960.1261 0 Loop time of 2.15436 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 = -1960.10990245 -1960.12612796 -1960.12612796 Force two-norm initial, final = 7.04026 1.40269e-09 Force max component initial, final = 6.74261 1.08325e-09 Final line search alpha, max atom move = 1 1.08325e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5816 | 1.5816 | 1.5816 | 0.0 | 73.41 Neigh | 0.3006 | 0.3006 | 0.3006 | 0.0 | 13.95 Comm | 0.073776 | 0.073776 | 0.073776 | 0.0 | 3.42 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.03 Other | | 0.1976 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 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 : 77051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77051 -1960.6313 -1960.6313 -3238.7403 783.73893 -60.922946 -10439.037 -1960.6313 0 77100 -1960.6601 -1960.6601 -389.47392 -1191.7437 513.35869 -490.03673 -1960.6601 0 77200 -1960.6611 -1960.6611 41.172045 -64.655188 94.639937 93.531386 -1960.6611 0 77300 -1960.6611 -1960.6611 0.16172622 12.654729 -19.043315 6.8737646 -1960.6611 0 77400 -1960.6611 -1960.6611 0.9392973 1.7566542 -0.81029062 1.8715283 -1960.6611 0 77500 -1960.6611 -1960.6611 -0.64428835 -1.5469402 -0.84346047 0.4575356 -1960.6611 0 77600 -1960.6611 -1960.6611 -0.23513986 -0.26978782 -0.51557568 0.079943922 -1960.6611 0 77700 -1960.6611 -1960.6611 0.030910286 -0.040760722 0.27772635 -0.14423477 -1960.6611 0 77800 -1960.6611 -1960.6611 -0.0011422836 0.018089399 -0.010650241 -0.010866009 -1960.6611 0 77900 -1960.6611 -1960.6611 -0.0062299518 -0.0024339729 -0.011615913 -0.0046399691 -1960.6611 0 77911 -1960.6611 -1960.6611 0.00094369296 0.0001937907 0.0021018829 0.00053540531 -1960.6611 0 Loop time of 2.94024 on 1 procs for 860 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 = -1960.63128703 -1960.66113766 -1960.66113766 Force two-norm initial, final = 9.48817 2.06477e-06 Force max component initial, final = 9.09591 1.831e-06 Final line search alpha, max atom move = 1 1.831e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.069 | 2.069 | 2.069 | 0.0 | 70.37 Neigh | 0.37975 | 0.37975 | 0.37975 | 0.0 | 12.92 Comm | 0.15652 | 0.15652 | 0.15652 | 0.0 | 5.32 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.03 Other | | 0.3338 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 203 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 : 77911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77911 -1961.3012 -1961.3012 -4024.4029 946.07422 6.4718038 -13025.755 -1961.3012 0 78000 -1961.3483 -1961.3483 -257.36796 -260.34411 -60.693166 -451.06661 -1961.3483 0 78100 -1961.3487 -1961.3487 -107.94712 40.163146 -44.352476 -319.65203 -1961.3487 0 78200 -1961.3488 -1961.3488 -8.0040399 -11.100986 -4.35569 -8.5554433 -1961.3488 0 78300 -1961.3488 -1961.3488 -0.69712978 -0.84360649 0.92020761 -2.1679905 -1961.3488 0 78400 -1961.3488 -1961.3488 -0.28195743 -0.31465804 -0.23024489 -0.30096935 -1961.3488 0 78500 -1961.3488 -1961.3488 -0.048006738 -0.098418874 -0.058157194 0.012555854 -1961.3488 0 78600 -1961.3488 -1961.3488 0.0045379827 0.020257996 0.018687924 -0.025331972 -1961.3488 0 78700 -1961.3488 -1961.3488 7.1001373e-06 -1.2707959e-06 -1.6110135e-05 3.8681342e-05 -1961.3488 0 78799 -1961.3488 -1961.3488 2.5359259e-07 2.3109307e-07 4.1674301e-07 1.1294171e-07 -1961.3488 0 Loop time of 2.85696 on 1 procs for 888 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 = -1961.30118216 -1961.3487598 -1961.3487598 Force two-norm initial, final = 11.8412 4.27894e-10 Force max component initial, final = 11.3467 3.62914e-10 Final line search alpha, max atom move = 1 3.62914e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0891 | 2.0891 | 2.0891 | 0.0 | 73.12 Neigh | 0.32533 | 0.32533 | 0.32533 | 0.0 | 11.39 Comm | 0.13651 | 0.13651 | 0.13651 | 0.0 | 4.78 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.03 Other | | 0.3049 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 78799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78799 -1962.1289 -1962.1289 -4911.2201 948.5527 -72.171702 -15610.041 -1962.1289 0 78800 -1962.1323 -1962.1323 2439.9041 3599.7236 3187.0122 532.97648 -1962.1323 0 78900 -1962.1981 -1962.1981 -264.16164 -321.8326 -737.90272 267.2504 -1962.1981 0 79000 -1962.1988 -1962.1988 30.559776 140.72936 -48.707363 -0.34267137 -1962.1988 0 79100 -1962.1988 -1962.1988 5.1448168 -21.918898 -0.52213383 37.875482 -1962.1988 0 79200 -1962.1988 -1962.1988 -1.2597392 1.2558897 0.46654941 -5.5016569 -1962.1988 0 79300 -1962.1988 -1962.1988 -1.6056592 -1.041331 1.8979412 -5.6735877 -1962.1988 0 79369 -1962.1988 -1962.1988 -0.0762853 -0.46706471 0.039205023 0.19900379 -1962.1988 0 Loop time of 1.88873 on 1 procs for 570 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 = -1962.12892099 -1962.19883163 -1962.19883163 Force two-norm initial, final = 14.1844 0.000477043 Force max component initial, final = 13.5933 0.000406536 Final line search alpha, max atom move = 1 0.000406536 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 63.23 Neigh | 0.50433 | 0.50433 | 0.50433 | 0.0 | 26.70 Comm | 0.047027 | 0.047027 | 0.047027 | 0.0 | 2.49 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.03 Other | | 0.1423 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 261 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79369 -1963.1237 -1963.1237 -5747.3971 866.41765 9.4606582 -18118.07 -1963.1237 0 79400 -1963.2118 -1963.2118 2223.6953 247.6036 1857.4371 4566.0453 -1963.2118 0 79500 -1963.2198 -1963.2198 -145.97307 -93.995958 -667.58539 323.66214 -1963.2198 0 79600 -1963.22 -1963.22 20.512895 42.235106 8.1719933 11.131585 -1963.22 0 79700 -1963.22 -1963.22 -1.3177776 1.1585546 -1.1519301 -3.9599574 -1963.22 0 79800 -1963.22 -1963.22 0.39008573 1.0989202 -1.7615738 1.8329108 -1963.22 0 79900 -1963.22 -1963.22 1.3514941 0.52438036 1.597518 1.932584 -1963.22 0 80000 -1963.22 -1963.22 0.17950461 0.29931769 0.40847333 -0.1692772 -1963.22 0 80100 -1963.22 -1963.22 0.014268569 0.0038185227 0.013088712 0.025898473 -1963.22 0 80200 -1963.22 -1963.22 -0.0025208384 -0.0074366186 0.0098842716 -0.010010168 -1963.22 0 80280 -1963.22 -1963.22 -4.4163753e-05 -0.00032740683 -0.00021943038 0.00041434595 -1963.22 0 Loop time of 2.7211 on 1 procs for 911 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 = -1963.12368652 -1963.21998817 -1963.21998817 Force two-norm initial, final = 16.4587 5.15846e-07 Force max component initial, final = 15.7708 3.60667e-07 Final line search alpha, max atom move = 1 3.60667e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9976 | 1.9976 | 1.9976 | 0.0 | 73.41 Neigh | 0.33055 | 0.33055 | 0.33055 | 0.0 | 12.15 Comm | 0.13853 | 0.13853 | 0.13853 | 0.0 | 5.09 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.03 Other | | 0.2533 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 206 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 : 80280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80280 -1964.2914 -1964.2914 -6623.9996 599.29746 47.469321 -20518.766 -1964.2914 0 80300 -1964.3987 -1964.3987 1472.0372 3957.8624 -1043.9039 1502.1531 -1964.3987 0 80400 -1964.4176 -1964.4176 437.92033 270.49073 571.04864 472.2216 -1964.4176 0 80500 -1964.4181 -1964.4181 31.854687 117.4247 -35.294113 13.433476 -1964.4181 0 80600 -1964.4181 -1964.4181 14.647789 3.2841522 30.671211 9.9880034 -1964.4181 0 80700 -1964.4181 -1964.4181 -1.3972562 -2.1935875 -1.3067485 -0.69143274 -1964.4181 0 80800 -1964.4181 -1964.4181 0.81798976 1.3757499 0.0035405473 1.0746788 -1964.4181 0 80900 -1964.4181 -1964.4181 -0.87438258 -1.4816551 -4.6660084 3.5245158 -1964.4181 0 81000 -1964.4181 -1964.4181 -0.038397783 -0.051419928 0.0031881203 -0.066961543 -1964.4181 0 81100 -1964.4181 -1964.4181 -2.7304445e-05 -1.340398e-05 -1.9553472e-05 -4.8955882e-05 -1964.4181 0 81200 -1964.4181 -1964.4181 -2.4118424e-07 -4.7364677e-07 -6.5997608e-07 4.1007013e-07 -1964.4181 0 81274 -1964.4181 -1964.4181 -3.4624148e-08 8.4001084e-08 -2.8963834e-08 -1.589097e-07 -1964.4181 0 Loop time of 3.41563 on 1 procs for 994 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 = -1964.2914364 -1964.4180879 -1964.4180879 Force two-norm initial, final = 18.6349 1.66999e-10 Force max component initial, final = 17.8519 1.38258e-10 Final line search alpha, max atom move = 1 1.38258e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4523 | 2.4523 | 2.4523 | 0.0 | 71.80 Neigh | 0.55358 | 0.55358 | 0.55358 | 0.0 | 16.21 Comm | 0.09829 | 0.09829 | 0.09829 | 0.0 | 2.88 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.03 Other | | 0.3102 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 280 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 : 81274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81274 -1965.6346 -1965.6346 -7421.7977 216.91058 177.56253 -22659.866 -1965.6346 0 81300 -1965.7784 -1965.7784 273.71511 2315.6719 -1421.0073 -73.519246 -1965.7784 0 81400 -1965.7923 -1965.7923 -22.484234 -52.841764 -136.50807 121.89714 -1965.7923 0 81500 -1965.7926 -1965.7926 14.997654 14.965413 13.948983 16.078566 -1965.7926 0 81600 -1965.7926 -1965.7926 1.0859942 -5.9202864 13.326048 -4.147779 -1965.7926 0 81700 -1965.7926 -1965.7926 1.3272101 -9.9536633 8.5130033 5.4222902 -1965.7926 0 81800 -1965.7926 -1965.7926 -0.12029012 -0.16700801 -0.10815381 -0.085708543 -1965.7926 0 81900 -1965.7926 -1965.7926 -0.048202778 -0.0071012115 -0.086128795 -0.051378328 -1965.7926 0 82000 -1965.7926 -1965.7926 -0.00097013714 -0.0019933463 -0.0039722205 0.0030551554 -1965.7926 0 82100 -1965.7926 -1965.7926 -0.0017305275 -0.001739821 -0.0015435562 -0.0019082052 -1965.7926 0 82200 -1965.7926 -1965.7926 -3.9305015e-07 1.32671e-05 -6.2940992e-06 -8.1521511e-06 -1965.7926 0 82265 -1965.7926 -1965.7926 9.5194605e-08 9.2688726e-08 1.5494453e-07 3.7950558e-08 -1965.7926 0 Loop time of 3.10112 on 1 procs for 991 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 = -1965.63455872 -1965.79257852 -1965.79257852 Force two-norm initial, final = 20.5847 1.94873e-10 Force max component initial, final = 19.704 1.34662e-10 Final line search alpha, max atom move = 1 1.34662e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1928 | 2.1928 | 2.1928 | 0.0 | 70.71 Neigh | 0.55417 | 0.55417 | 0.55417 | 0.0 | 17.87 Comm | 0.091454 | 0.091454 | 0.091454 | 0.0 | 2.95 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.04 Other | | 0.2614 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 235 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 : 82265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82265 -1967.1393 -1967.1393 -8139.196 -430.47039 367.39601 -24354.514 -1967.1393 0 82300 -1967.3133 -1967.3133 77.170129 324.00532 468.77861 -561.27354 -1967.3133 0 82400 -1967.3255 -1967.3255 -350.68052 -275.52699 -488.38329 -288.13128 -1967.3255 0 82500 -1967.3261 -1967.3261 -31.49275 48.422651 -74.64103 -68.259873 -1967.3261 0 82600 -1967.3262 -1967.3262 0.13266697 0.92437929 1.5593181 -2.0856965 -1967.3262 0 82700 -1967.3262 -1967.3262 -0.053135344 -0.86282743 0.24002584 0.46339556 -1967.3262 0 82800 -1967.3262 -1967.3262 -0.19001298 -0.23109135 -0.30082503 -0.038122545 -1967.3262 0 82856 -1967.3262 -1967.3262 -0.06054741 -0.32093439 0.20837083 -0.069078661 -1967.3262 0 Loop time of 1.38538 on 1 procs for 591 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 = -1967.139311 -1967.32617595 -1967.32617595 Force two-norm initial, final = 22.1427 0.000351211 Force max component initial, final = 21.1651 0.000278699 Final line search alpha, max atom move = 1 0.000278699 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92399 | 0.92399 | 0.92399 | 0.0 | 66.70 Neigh | 0.25726 | 0.25726 | 0.25726 | 0.0 | 18.57 Comm | 0.066808 | 0.066808 | 0.066808 | 0.0 | 4.82 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.1364 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 82856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82856 -1968.7676 -1968.7676 -8551.0599 -1217.6369 772.92345 -25208.466 -1968.7676 0 82900 -1968.963 -1968.963 -1298.8257 1320.6185 -2717.1493 -2499.9463 -1968.963 0 83000 -1968.9726 -1968.9726 200.61396 -41.714126 436.02748 207.52854 -1968.9726 0 83100 -1968.9728 -1968.9728 -65.643312 61.074976 -217.5999 -40.405013 -1968.9728 0 83200 -1968.9729 -1968.9729 8.1584451 -2.4448229 -26.623408 53.543566 -1968.9729 0 83300 -1968.9729 -1968.9729 1.3257398 -2.8375087 -0.36716347 7.1818915 -1968.9729 0 83400 -1968.9729 -1968.9729 -0.60746888 -3.7802333 2.8143551 -0.85652847 -1968.9729 0 83500 -1968.9729 -1968.9729 -0.14658619 -0.07058977 0.020645151 -0.38981396 -1968.9729 0 83600 -1968.9729 -1968.9729 0.18943272 0.28256255 0.15022743 0.13550817 -1968.9729 0 83700 -1968.9729 -1968.9729 0.00077649857 1.5813555e-05 0.00070429464 0.0016093875 -1968.9729 0 83800 -1968.9729 -1968.9729 2.0469061e-05 0.00036020192 -0.0004556953 0.00015690056 -1968.9729 0 83900 -1968.9729 -1968.9729 1.2430507e-06 -2.8182718e-06 1.0540886e-06 5.4933354e-06 -1968.9729 0 84000 -1968.9729 -1968.9729 2.7224912e-09 4.7405998e-08 -9.759041e-08 5.8351885e-08 -1968.9729 0 84078 -1968.9729 -1968.9729 -3.62542e-08 -2.6665579e-08 -9.3796085e-08 1.1699064e-08 -1968.9729 0 Loop time of 2.807 on 1 procs for 1222 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 = -1968.76758562 -1968.97285977 -1968.97285977 Force two-norm initial, final = 22.969 1.15348e-10 Force max component initial, final = 21.8934 8.14129e-11 Final line search alpha, max atom move = 1 8.14129e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0461 | 2.0461 | 2.0461 | 0.0 | 72.89 Neigh | 0.35474 | 0.35474 | 0.35474 | 0.0 | 12.64 Comm | 0.11045 | 0.11045 | 0.11045 | 0.0 | 3.93 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.05 Other | | 0.2938 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 250 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 : 84078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84078 -1970.4401 -1970.4401 -8643.0028 -2322.3231 1287.845 -24894.53 -1970.4401 0 84100 -1970.6197 -1970.6197 810.64503 182.80857 932.16904 1316.9575 -1970.6197 0 84200 -1970.6435 -1970.6435 -79.024768 -10.988661 2.1430506 -228.22869 -1970.6435 0 84300 -1970.6436 -1970.6436 -124.83431 -516.73432 -86.129311 228.3607 -1970.6436 0 84400 -1970.6437 -1970.6437 -2.3378241 -0.29027356 -3.3518807 -3.3713181 -1970.6437 0 84500 -1970.6437 -1970.6437 -0.076247211 -0.039091216 -0.058033344 -0.13161707 -1970.6437 0 84600 -1970.6437 -1970.6437 -0.062732669 -0.1327946 -0.082983128 0.027579724 -1970.6437 0 84700 -1970.6437 -1970.6437 0.00023407331 0.0012082894 0.00068313931 -0.0011892088 -1970.6437 0 84800 -1970.6437 -1970.6437 -3.8862616e-07 2.5889725e-06 3.0964334e-06 -6.8512843e-06 -1970.6437 0 84867 -1970.6437 -1970.6437 4.454033e-07 4.0119878e-08 9.4412872e-07 3.519613e-07 -1970.6437 0 Loop time of 1.8119 on 1 procs for 789 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 = -1970.44013942 -1970.64365587 -1970.64365587 Force two-norm initial, final = 22.7831 8.78175e-10 Force max component initial, final = 21.6069 8.18948e-10 Final line search alpha, max atom move = 1 8.18948e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 67.59 Neigh | 0.3375 | 0.3375 | 0.3375 | 0.0 | 18.63 Comm | 0.063211 | 0.063211 | 0.063211 | 0.0 | 3.49 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.06 Other | | 0.1853 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60170 ave 60170 max 60170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60170 Ave neighs/atom = 518.707 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 : 84867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84867 -1972.0223 -1972.0223 -7971.5983 -3595.8082 2240.8821 -22559.869 -1972.0223 0 84900 -1972.1787 -1972.1787 325.60591 3335.8501 -1196.8679 -1162.1645 -1972.1787 0 85000 -1972.1927 -1972.1927 -157.90093 -259.56738 -59.595951 -154.53947 -1972.1927 0 85100 -1972.1928 -1972.1928 -4.2966307 1.9577039 -13.254806 -1.5927896 -1972.1928 0 85200 -1972.1928 -1972.1928 -0.44299782 2.211255 -4.3146793 0.77443075 -1972.1928 0 85300 -1972.1928 -1972.1928 -0.5422795 0.49249571 -1.0718064 -1.0475279 -1972.1928 0 85400 -1972.1928 -1972.1928 -0.037003801 -0.1715254 0.050962749 0.0095512497 -1972.1928 0 85500 -1972.1928 -1972.1928 -0.041273849 -0.076135791 -0.0071101599 -0.040575597 -1972.1928 0 85600 -1972.1928 -1972.1928 0.00064593101 0.0026391262 0.00049468209 -0.0011960152 -1972.1928 0 85700 -1972.1928 -1972.1928 -2.6068499e-05 -0.00045156395 0.0002239155 0.00014944296 -1972.1928 0 85800 -1972.1928 -1972.1928 -3.2033684e-07 2.5682868e-07 -4.5260529e-08 -1.1725787e-06 -1972.1928 0 85900 -1972.1928 -1972.1928 -2.6244752e-08 2.2156021e-08 -6.231587e-08 -3.8574407e-08 -1972.1928 0 85974 -1972.1928 -1972.1928 -7.1324424e-09 4.241344e-09 -2.729975e-08 1.6610787e-09 -1972.1928 0 Loop time of 3.22106 on 1 procs for 1107 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 = -1972.0222727 -1972.19280151 -1972.19280151 Force two-norm initial, final = 20.8941 3.33578e-11 Force max component initial, final = 19.5686 2.36657e-11 Final line search alpha, max atom move = 1 2.36657e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2962 | 2.2962 | 2.2962 | 0.0 | 71.29 Neigh | 0.52604 | 0.52604 | 0.52604 | 0.0 | 16.33 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 3.33 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.04 Other | | 0.2897 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85974 -1973.3254 -1973.3254 -6573.4273 -4959.3805 3386.1181 -18147.019 -1973.3254 0 86000 -1973.421 -1973.421 780.52471 -2.624553 1498.0615 846.13719 -1973.421 0 86100 -1973.4338 -1973.4338 276.08181 172.02208 147.40421 508.81913 -1973.4338 0 86200 -1973.434 -1973.434 -11.518611 -17.708242 -49.817093 32.969501 -1973.434 0 86300 -1973.434 -1973.434 -2.7366025 -7.5737683 3.7448982 -4.3809374 -1973.434 0 86400 -1973.434 -1973.434 -0.58724457 -3.0897739 3.8888195 -2.5607793 -1973.434 0 86500 -1973.434 -1973.434 -0.0086150709 -0.080437065 0.014492352 0.0400995 -1973.434 0 86600 -1973.434 -1973.434 -0.00018196183 -1.3936259e-05 -6.9037023e-05 -0.00046291222 -1973.434 0 86700 -1973.434 -1973.434 -5.5781135e-05 -5.6747341e-05 -5.953298e-05 -5.1063084e-05 -1973.434 0 86797 -1973.434 -1973.434 -2.0022337e-07 -3.0381316e-07 -1.3804135e-07 -1.5881559e-07 -1973.434 0 Loop time of 2.43941 on 1 procs for 823 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 = -1973.32539699 -1973.43398986 -1973.43398986 Force two-norm initial, final = 17.3474 3.37156e-10 Force max component initial, final = 15.7323 2.63289e-10 Final line search alpha, max atom move = 1 2.63289e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6226 | 1.6226 | 1.6226 | 0.0 | 66.52 Neigh | 0.52569 | 0.52569 | 0.52569 | 0.0 | 21.55 Comm | 0.087789 | 0.087789 | 0.087789 | 0.0 | 3.60 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.04 Other | | 0.2022 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 264 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 : 86797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86797 -1974.1571 -1974.1571 -4250.4689 -6227.6103 4749.0215 -11272.818 -1974.1571 0 86800 -1974.163 -1974.163 1364.084 8061.6479 -7994.3725 4024.9767 -1974.163 0 86900 -1974.1986 -1974.1986 25.850277 106.35175 -34.134439 5.3335237 -1974.1986 0 87000 -1974.1989 -1974.1989 7.8139432 -6.7315664 19.017745 11.155651 -1974.1989 0 87100 -1974.1989 -1974.1989 2.7471649 8.9479003 -10.499957 9.7935517 -1974.1989 0 87200 -1974.1989 -1974.1989 -3.798751 -2.3666046 -4.8467109 -4.1829374 -1974.1989 0 87300 -1974.1989 -1974.1989 -0.0033748793 -0.064993697 0.42884195 -0.37397289 -1974.1989 0 87400 -1974.1989 -1974.1989 -0.0054793227 -0.003281005 -0.0057514547 -0.0074055083 -1974.1989 0 Loop time of 2.0174 on 1 procs for 603 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 = -1974.15709396 -1974.19887455 -1974.19887455 Force two-norm initial, final = 12.3253 9.00304e-06 Force max component initial, final = 9.76878 6.41794e-06 Final line search alpha, max atom move = 1 6.41794e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3943 | 1.3943 | 1.3943 | 0.0 | 69.11 Neigh | 0.40034 | 0.40034 | 0.40034 | 0.0 | 19.84 Comm | 0.047155 | 0.047155 | 0.047155 | 0.0 | 2.34 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.04 Other | | 0.1748 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 87400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87400 -1974.4158 -1974.4158 -1228.2761 -6388.4186 5982.0179 -3278.4274 -1974.4158 0 87500 -1974.4205 -1974.4205 17.639492 17.391539 18.29237 17.234567 -1974.4205 0 87600 -1974.4205 -1974.4205 2.7703191 4.141039 1.8963903 2.2735281 -1974.4205 0 87700 -1974.4205 -1974.4205 0.43405299 0.64292939 0.47840364 0.18082594 -1974.4205 0 87800 -1974.4205 -1974.4205 -0.068002002 0.88175795 -0.46536602 -0.62039793 -1974.4205 0 87900 -1974.4205 -1974.4205 0.0061059117 0.0085665992 -0.0087451564 0.018496292 -1974.4205 0 88000 -1974.4205 -1974.4205 0.0040735901 -0.024024903 0.019945698 0.016299975 -1974.4205 0 88100 -1974.4205 -1974.4205 0.002834402 0.0018214137 -0.00098512887 0.0076669213 -1974.4205 0 88200 -1974.4205 -1974.4205 -8.4726598e-06 -1.3316117e-05 -3.7922382e-06 -8.3096239e-06 -1974.4205 0 88300 -1974.4205 -1974.4205 -3.0581325e-07 -1.6148025e-07 -2.5141663e-07 -5.0454288e-07 -1974.4205 0 88400 -1974.4205 -1974.4205 -1.0930726e-07 -2.3993796e-07 8.1210835e-08 -1.6919465e-07 -1974.4205 0 88429 -1974.4205 -1974.4205 -2.3331602e-08 -7.6209051e-09 -3.5025625e-08 -2.7348277e-08 -1974.4205 0 Loop time of 2.58842 on 1 procs for 1029 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 = -1974.4157501 -1974.42054943 -1974.42054943 Force two-norm initial, final = 8.15301 5.21096e-11 Force max component initial, final = 5.5347 3.03346e-11 Final line search alpha, max atom move = 1 3.03346e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0693 | 2.0693 | 2.0693 | 0.0 | 79.95 Neigh | 0.15708 | 0.15708 | 0.15708 | 0.0 | 6.07 Comm | 0.10174 | 0.10174 | 0.10174 | 0.0 | 3.93 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.04 Other | | 0.259 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 88429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88429 -1974.1795 -1974.1795 1363.3747 257.50349 197.08406 3635.5365 -1974.1795 0 88500 -1974.1834 -1974.1834 40.02202 54.191736 40.438343 25.43598 -1974.1834 0 88600 -1974.1835 -1974.1835 0.65673329 6.0659258 15.603397 -19.699123 -1974.1835 0 88700 -1974.1835 -1974.1835 -0.32155486 -2.4438713 -5.5566971 7.0359038 -1974.1835 0 88800 -1974.1835 -1974.1835 -1.038595 -0.88612619 -1.5359534 -0.69370549 -1974.1835 0 88900 -1974.1835 -1974.1835 0.022273323 0.055958541 0.043129741 -0.032268312 -1974.1835 0 89000 -1974.1835 -1974.1835 0.0014847723 -8.4681937e-05 0.0026824361 0.0018565627 -1974.1835 0 89100 -1974.1835 -1974.1835 -7.4749661e-07 1.2477974e-05 -1.492875e-05 2.0828605e-07 -1974.1835 0 89167 -1974.1835 -1974.1835 -4.9166982e-07 -2.5468097e-06 2.3821594e-06 -1.3103592e-06 -1974.1835 0 Loop time of 2.23943 on 1 procs for 738 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 = -1974.17949615 -1974.183514 -1974.183514 Force two-norm initial, final = 3.33537 9.06771e-09 Force max component initial, final = 3.14949 2.2065e-09 Final line search alpha, max atom move = 1 2.2065e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6545 | 1.6545 | 1.6545 | 0.0 | 73.88 Neigh | 0.2862 | 0.2862 | 0.2862 | 0.0 | 12.78 Comm | 0.099293 | 0.099293 | 0.099293 | 0.0 | 4.43 Output | 0.011704 | 0.011704 | 0.011704 | 0.0 | 0.52 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Other | | 0.1869 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 89167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89167 -1973.8763 -1973.8763 1729.5999 -5961.1613 6461.8022 4688.1588 -1973.8763 0 89200 -1973.8837 -1973.8837 -115.35228 -21.501863 11.765338 -336.32031 -1973.8837 0 89300 -1973.8842 -1973.8842 -26.07678 -33.439528 -17.066614 -27.724197 -1973.8842 0 89400 -1973.8842 -1973.8842 -3.1850768 0.1376197 -1.5174033 -8.1754469 -1973.8842 0 89500 -1973.8842 -1973.8842 -3.1494378 -4.7562489 1.5823265 -6.2743912 -1973.8842 0 89600 -1973.8842 -1973.8842 -0.02493463 -0.02775461 -0.085473816 0.038424535 -1973.8842 0 89700 -1973.8842 -1973.8842 -0.00053124221 -0.0063143017 0.019502772 -0.014782197 -1973.8842 0 89800 -1973.8842 -1973.8842 -0.0015027911 -0.0017355662 -0.00076264799 -0.0020101592 -1973.8842 0 89900 -1973.8842 -1973.8842 1.1807577e-06 5.3227928e-07 1.9393054e-06 1.0706884e-06 -1973.8842 0 90000 -1973.8842 -1973.8842 -1.6425347e-07 2.3922278e-07 -2.6588526e-07 -4.6609792e-07 -1973.8842 0 90076 -1973.8842 -1973.8842 -4.9053437e-08 -5.3578819e-08 -6.1039908e-08 -3.2541585e-08 -1973.8842 0 Loop time of 2.3749 on 1 procs for 909 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 = -1973.87629601 -1973.88419705 -1973.88419705 Force two-norm initial, final = 8.73927 8.09161e-11 Force max component initial, final = 5.59831 5.28755e-11 Final line search alpha, max atom move = 1 5.28755e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8574 | 1.8574 | 1.8574 | 0.0 | 78.21 Neigh | 0.15529 | 0.15529 | 0.15529 | 0.0 | 6.54 Comm | 0.083945 | 0.083945 | 0.083945 | 0.0 | 3.53 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.04 Other | | 0.2771 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 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 : 90076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90076 -1973.2806 -1973.2806 3634.4547 -5101.5185 6617.7457 9387.1368 -1973.2806 0 90100 -1973.3038 -1973.3038 -472.42107 -1368.3683 198.90175 -247.79664 -1973.3038 0 90200 -1973.3064 -1973.3064 58.738285 24.273758 108.24113 43.69997 -1973.3064 0 90300 -1973.3064 -1973.3064 -0.2992607 6.9960853 7.8792637 -15.773131 -1973.3064 0 90400 -1973.3064 -1973.3064 -29.53804 4.477195 -40.620342 -52.470972 -1973.3064 0 90500 -1973.3064 -1973.3064 1.1747942 -4.2682884 -1.2500223 9.0426934 -1973.3064 0 90600 -1973.3064 -1973.3064 -0.064181626 -0.67513168 -0.15799312 0.64057992 -1973.3064 0 90700 -1973.3064 -1973.3064 0.089294791 0.19600669 0.18746166 -0.11558398 -1973.3064 0 90800 -1973.3064 -1973.3064 -0.0010215383 0.0021030224 -0.0012769018 -0.0038907355 -1973.3064 0 90900 -1973.3064 -1973.3064 0.00036828919 0.0025061982 -0.00023317206 -0.0011681586 -1973.3064 0 91000 -1973.3064 -1973.3064 1.6475781e-05 1.3360504e-05 2.1368182e-05 1.4698658e-05 -1973.3064 0 91100 -1973.3064 -1973.3064 1.888393e-07 2.9253061e-07 5.0996751e-08 2.2299055e-07 -1973.3064 0 91124 -1973.3064 -1973.3064 5.9156281e-08 3.785481e-08 3.4350325e-08 1.0526371e-07 -1973.3064 0 Loop time of 2.51095 on 1 procs for 1048 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 = -1973.28061198 -1973.30644704 -1973.30644704 Force two-norm initial, final = 11.2133 1.84779e-10 Force max component initial, final = 8.13348 9.12013e-11 Final line search alpha, max atom move = 1 9.12013e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8672 | 1.8672 | 1.8672 | 0.0 | 74.36 Neigh | 0.34449 | 0.34449 | 0.34449 | 0.0 | 13.72 Comm | 0.099369 | 0.099369 | 0.099369 | 0.0 | 3.96 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.04 Other | | 0.1985 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 91124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91124 -1972.5841 -1972.5841 4354.8006 -4290.5413 5931.925 11423.018 -1972.5841 0 91200 -1972.6197 -1972.6197 -51.801839 -69.103856 -70.767876 -15.533787 -1972.6197 0 91300 -1972.6202 -1972.6202 -46.535716 -89.313116 -8.2564791 -42.037552 -1972.6202 0 91400 -1972.6203 -1972.6203 9.0695544 0.016781856 18.007981 9.1839002 -1972.6203 0 91500 -1972.6203 -1972.6203 -2.8628416 -0.2883766 -4.7865676 -3.5135807 -1972.6203 0 91600 -1972.6203 -1972.6203 -1.281338 -2.0017244 -3.1263763 1.2840866 -1972.6203 0 91700 -1972.6203 -1972.6203 -0.025773242 0.65376924 0.84859609 -1.5796851 -1972.6203 0 91800 -1972.6203 -1972.6203 0.32310945 0.7586483 -0.056701441 0.2673815 -1972.6203 0 91900 -1972.6203 -1972.6203 0.12162144 0.046739691 0.33827281 -0.020148187 -1972.6203 0 92000 -1972.6203 -1972.6203 0.00012696798 0.00037038916 0.0006538855 -0.00064337072 -1972.6203 0 92100 -1972.6203 -1972.6203 -2.4334941e-06 -1.1016937e-05 1.632677e-05 -1.2610316e-05 -1972.6203 0 92200 -1972.6203 -1972.6203 1.3992082e-07 9.0022831e-07 -1.8950904e-07 -2.9095681e-07 -1972.6203 0 92234 -1972.6203 -1972.6203 -8.378399e-08 -3.4420728e-08 -1.4237238e-07 -7.4558862e-08 -1972.6203 0 Loop time of 2.49877 on 1 procs for 1110 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 = -1972.58413727 -1972.62025867 -1972.62025867 Force two-norm initial, final = 12.1891 1.55e-10 Force max component initial, final = 9.89938 1.23396e-10 Final line search alpha, max atom move = 1 1.23396e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8051 | 1.8051 | 1.8051 | 0.0 | 72.24 Neigh | 0.36708 | 0.36708 | 0.36708 | 0.0 | 14.69 Comm | 0.094373 | 0.094373 | 0.094373 | 0.0 | 3.78 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.05 Other | | 0.2308 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 246 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 : 92234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92234 -1971.9141 -1971.9141 4266.2731 -3454.2013 5025.6979 11227.323 -1971.9141 0 92300 -1971.9477 -1971.9477 -99.611427 61.047512 -201.51066 -158.37113 -1971.9477 0 92400 -1971.9486 -1971.9486 -20.55095 -32.401084 -19.165582 -10.086184 -1971.9486 0 92500 -1971.9486 -1971.9486 5.004094 2.9161843 5.5969406 6.499157 -1971.9486 0 92600 -1971.9486 -1971.9486 0.47971306 0.17531949 0.69842596 0.56539373 -1971.9486 0 92700 -1971.9486 -1971.9486 -0.198758 0.00671226 -0.22412014 -0.37886611 -1971.9486 0 92800 -1971.9486 -1971.9486 0.017092237 -0.070081374 0.023213277 0.098144808 -1971.9486 0 92900 -1971.9486 -1971.9486 -0.00018906531 0.001116789 -0.00098824778 -0.00069573715 -1971.9486 0 93000 -1971.9486 -1971.9486 3.0648683e-05 8.0195166e-05 -2.0243427e-05 3.1994309e-05 -1971.9486 0 93047 -1971.9486 -1971.9486 -2.9505113e-08 -3.9820191e-08 -1.5125712e-08 -3.3569434e-08 -1971.9486 0 Loop time of 2.43592 on 1 procs for 813 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 = -1971.91409502 -1971.94861624 -1971.94861624 Force two-norm initial, final = 11.5145 6.31496e-11 Force max component initial, final = 9.73208 3.45295e-11 Final line search alpha, max atom move = 1 3.45295e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7764 | 1.7764 | 1.7764 | 0.0 | 72.92 Neigh | 0.3355 | 0.3355 | 0.3355 | 0.0 | 13.77 Comm | 0.077232 | 0.077232 | 0.077232 | 0.0 | 3.17 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.04 Other | | 0.2457 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 93047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93047 -1971.344 -1971.344 3544.7548 -2709.3522 3866.312 9477.3047 -1971.344 0 93100 -1971.3681 -1971.3681 341.96218 678.88198 219.17958 127.82499 -1971.3681 0 93200 -1971.3692 -1971.3692 -107.29271 141.41775 -220.21429 -243.08158 -1971.3692 0 93300 -1971.3693 -1971.3693 -0.086456922 -11.582655 33.112949 -21.789665 -1971.3693 0 93400 -1971.3693 -1971.3693 -0.28283155 4.3340711 5.6549466 -10.837512 -1971.3693 0 93425 -1971.3693 -1971.3693 0.71890704 1.109849 0.33139917 0.71547295 -1971.3693 0 Loop time of 1.00081 on 1 procs for 378 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 = -1971.34397584 -1971.36930689 -1971.36930689 Force two-norm initial, final = 9.56975 0.00151518 Force max component initial, final = 8.21706 0.000962544 Final line search alpha, max atom move = 1 0.000962544 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62893 | 0.62893 | 0.62893 | 0.0 | 62.84 Neigh | 0.22204 | 0.22204 | 0.22204 | 0.0 | 22.19 Comm | 0.055998 | 0.055998 | 0.055998 | 0.0 | 5.60 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.05 Other | | 0.09325 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 93425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93425 -1970.9113 -1970.9113 2742.1379 -1818.359 2785.3428 7259.4298 -1970.9113 0 93500 -1970.9259 -1970.9259 -149.75231 -295.41266 -59.566761 -94.277522 -1970.9259 0 93600 -1970.9262 -1970.9262 0.9648237 0.88152862 0.010692078 2.0022504 -1970.9262 0 93700 -1970.9262 -1970.9262 -11.052679 -9.9376328 -25.798764 2.5783617 -1970.9262 0 93800 -1970.9262 -1970.9262 -1.1586738 0.22194 -1.0597363 -2.6382251 -1970.9262 0 93900 -1970.9262 -1970.9262 -0.37091001 0.14566131 -0.8756603 -0.38273103 -1970.9262 0 94000 -1970.9262 -1970.9262 -0.00026263564 -0.58749737 -0.90288729 1.4895968 -1970.9262 0 94100 -1970.9262 -1970.9262 0.43115192 0.64873876 0.7235303 -0.07881329 -1970.9262 0 94200 -1970.9262 -1970.9262 -0.023517819 -0.15327598 -0.0088078327 0.09153036 -1970.9262 0 94300 -1970.9262 -1970.9262 0.0067245691 0.01414039 -0.0087978517 0.014831169 -1970.9262 0 94400 -1970.9262 -1970.9262 0.0019460637 0.0033245234 0.0013992785 0.0011143892 -1970.9262 0 94500 -1970.9262 -1970.9262 2.6781571e-06 5.6107487e-05 0.00018687005 -0.00023494307 -1970.9262 0 94600 -1970.9262 -1970.9262 -2.5195345e-07 -4.1130712e-07 5.3676964e-09 -3.4992092e-07 -1970.9262 0 94690 -1970.9262 -1970.9262 4.0744079e-08 1.0254152e-07 6.1338772e-08 -4.1648055e-08 -1970.9262 0 Loop time of 3.17354 on 1 procs for 1265 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 = -1970.91134911 -1970.92619573 -1970.92619573 Force two-norm initial, final = 7.22296 1.13702e-10 Force max component initial, final = 6.29537 8.89427e-11 Final line search alpha, max atom move = 1 8.89427e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5143 | 2.5143 | 2.5143 | 0.0 | 79.23 Neigh | 0.28218 | 0.28218 | 0.28218 | 0.0 | 8.89 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 3.26 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.04 Other | | 0.2721 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 94690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94690 -1970.6392 -1970.6392 1804.522 -1139.5343 1847.7906 4705.3098 -1970.6392 0 94700 -1970.644 -1970.644 1227.4811 1232.7308 1404.6587 1045.0538 -1970.644 0 94800 -1970.6453 -1970.6453 -17.211279 43.097479 -6.1626262 -88.56869 -1970.6453 0 94900 -1970.6453 -1970.6453 -0.078355937 1.1914267 -1.144994 -0.2815005 -1970.6453 0 95000 -1970.6453 -1970.6453 -4.9721877 -3.3424932 -4.4440672 -7.1300026 -1970.6453 0 95082 -1970.6453 -1970.6453 -0.076940458 -0.19236656 0.17635802 -0.21481283 -1970.6453 0 Loop time of 1.0001 on 1 procs for 392 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.63919009 -1970.64532292 -1970.64532292 Force two-norm initial, final = 4.67923 0.000333984 Force max component initial, final = 4.08109 0.000186313 Final line search alpha, max atom move = 1 0.000186313 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7046 | 0.7046 | 0.7046 | 0.0 | 70.45 Neigh | 0.16051 | 0.16051 | 0.16051 | 0.0 | 16.05 Comm | 0.042587 | 0.042587 | 0.042587 | 0.0 | 4.26 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.04 Other | | 0.09188 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 95082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95082 -1970.5363 -1970.5363 626.60095 -505.86734 629.15291 1756.5173 -1970.5363 0 95100 -1970.5371 -1970.5371 -33.411984 119.6084 -83.131166 -136.71318 -1970.5371 0 95200 -1970.5372 -1970.5372 0.31629623 -7.29171 -1.0682743 9.308873 -1970.5372 0 95300 -1970.5372 -1970.5372 -0.66556747 -1.3580316 0.39510683 -1.0337777 -1970.5372 0 95400 -1970.5372 -1970.5372 -0.32201297 -0.85424609 -2.7021573 2.5903645 -1970.5372 0 95482 -1970.5372 -1970.5372 0.17028456 0.17256691 -0.23897981 0.57726658 -1970.5372 0 Loop time of 1.03655 on 1 procs for 400 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 = -1970.53626256 -1970.537174 -1970.537174 Force two-norm initial, final = 1.75082 0.000564727 Force max component initial, final = 1.52365 0.000500734 Final line search alpha, max atom move = 1 0.000500734 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77875 | 0.77875 | 0.77875 | 0.0 | 75.13 Neigh | 0.14196 | 0.14196 | 0.14196 | 0.0 | 13.70 Comm | 0.038997 | 0.038997 | 0.038997 | 0.0 | 3.76 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.04 Other | | 0.0763 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95482 -1970.6042 -1970.6042 -421.80114 182.55297 -388.4573 -1059.4991 -1970.6042 0 95500 -1970.6045 -1970.6045 -23.013297 -24.688668 -26.747278 -17.603946 -1970.6045 0 95600 -1970.6045 -1970.6045 4.0244164 -0.66581836 5.3292338 7.4098337 -1970.6045 0 95700 -1970.6045 -1970.6045 -0.71850905 -0.8796675 0.19871125 -1.4745709 -1970.6045 0 95800 -1970.6045 -1970.6045 -0.078476483 -0.1784664 0.027842902 -0.084805948 -1970.6045 0 95900 -1970.6045 -1970.6045 0.008196569 -0.034646267 -0.038984664 0.098220638 -1970.6045 0 96000 -1970.6045 -1970.6045 0.00042101434 0.00027342864 0.0023265718 -0.0013369574 -1970.6045 0 96100 -1970.6045 -1970.6045 0.00034802885 0.00056424665 0.00023090055 0.00024893936 -1970.6045 0 96200 -1970.6045 -1970.6045 -3.0912871e-07 -1.4776674e-07 -3.8855424e-07 -3.9106515e-07 -1970.6045 0 96240 -1970.6045 -1970.6045 1.1458496e-07 2.407277e-07 9.3994241e-08 9.032929e-09 -1970.6045 0 Loop time of 2.16332 on 1 procs for 758 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 = -1970.60419512 -1970.60450874 -1970.60450874 Force two-norm initial, final = 1.03249 2.60542e-10 Force max component initial, final = 0.919075 2.08816e-10 Final line search alpha, max atom move = 1 2.08816e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6896 | 1.6896 | 1.6896 | 0.0 | 78.10 Neigh | 0.19894 | 0.19894 | 0.19894 | 0.0 | 9.20 Comm | 0.063468 | 0.063468 | 0.063468 | 0.0 | 2.93 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.2103 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 96240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96240 -1970.8415 -1970.8415 -1432.581 911.35323 -1384.8791 -3824.2172 -1970.8415 0 96300 -1970.8455 -1970.8455 18.687531 -12.87866 -11.323206 80.264459 -1970.8455 0 96400 -1970.8456 -1970.8456 7.7182604 5.9797769 12.762047 4.4129575 -1970.8456 0 96500 -1970.8457 -1970.8457 0.30191941 1.1530628 0.20283628 -0.45014084 -1970.8457 0 96600 -1970.8457 -1970.8457 -1.8451053 -3.0033825 -0.77875172 -1.7531818 -1970.8457 0 96700 -1970.8457 -1970.8457 -0.59339469 -0.69565681 -1.8461625 0.76163527 -1970.8457 0 96800 -1970.8457 -1970.8457 -0.083958085 -0.15621997 -0.052671161 -0.042983123 -1970.8457 0 96900 -1970.8457 -1970.8457 -0.051263136 -0.093622018 0.097102068 -0.15726946 -1970.8457 0 97000 -1970.8457 -1970.8457 0.00010706879 0.00072578675 -0.0025707005 0.0021661201 -1970.8457 0 97100 -1970.8457 -1970.8457 6.9448136e-06 4.4550907e-06 4.8889177e-06 1.1490432e-05 -1970.8457 0 97200 -1970.8457 -1970.8457 -2.4521389e-08 4.8477877e-08 5.2800425e-07 -6.5004629e-07 -1970.8457 0 97248 -1970.8457 -1970.8457 2.1869708e-07 1.3763885e-07 3.2779427e-07 1.9065812e-07 -1970.8457 0 Loop time of 3.00578 on 1 procs for 1008 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 = -1970.84145051 -1970.84565121 -1970.84565121 Force two-norm initial, final = 3.76481 3.58443e-10 Force max component initial, final = 3.31728 2.8432e-10 Final line search alpha, max atom move = 1 2.8432e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3255 | 2.3255 | 2.3255 | 0.0 | 77.37 Neigh | 0.20285 | 0.20285 | 0.20285 | 0.0 | 6.75 Comm | 0.15675 | 0.15675 | 0.15675 | 0.0 | 5.22 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.04 Other | | 0.3192 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 97248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97248 -1971.2406 -1971.2406 -2326.2034 1674.8092 -2361.3854 -6292.0339 -1971.2406 0 97300 -1971.2519 -1971.2519 -413.02909 -177.77071 -424.38509 -636.93149 -1971.2519 0 97400 -1971.2524 -1971.2524 103.58595 77.938373 246.40251 -13.583019 -1971.2524 0 97500 -1971.2524 -1971.2524 -1.5503057 -3.3712695 -1.3797011 0.10005356 -1971.2524 0 97600 -1971.2524 -1971.2524 -6.6235346 2.6683576 -18.50676 -4.0322019 -1971.2524 0 97700 -1971.2524 -1971.2524 -3.856995 -9.5517674 -3.4829537 1.4637361 -1971.2524 0 97800 -1971.2524 -1971.2524 -0.099119838 0.63476744 -1.0600097 0.1278827 -1971.2524 0 97900 -1971.2524 -1971.2524 0.038970316 0.021826209 0.059663854 0.035420886 -1971.2524 0 98000 -1971.2524 -1971.2524 0.00015047577 4.820697e-05 0.00020128137 0.00020193898 -1971.2524 0 98100 -1971.2524 -1971.2524 7.7909135e-08 3.4729955e-07 -1.0735798e-07 -6.2141698e-09 -1971.2524 0 98175 -1971.2524 -1971.2524 1.4105496e-07 -1.8080659e-08 6.6214036e-07 -2.2089481e-07 -1971.2524 0 Loop time of 2.16876 on 1 procs for 927 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 = -1971.24061249 -1971.25239467 -1971.25239467 Force two-norm initial, final = 6.25754 6.08246e-10 Force max component initial, final = 5.45748 5.74249e-10 Final line search alpha, max atom move = 1 5.74249e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6524 | 1.6524 | 1.6524 | 0.0 | 76.19 Neigh | 0.21574 | 0.21574 | 0.21574 | 0.0 | 9.95 Comm | 0.078693 | 0.078693 | 0.078693 | 0.0 | 3.63 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.05 Other | | 0.2207 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 98175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98175 -1971.7836 -1971.7836 -3115.1008 2292.3741 -3288.6225 -8349.0541 -1971.7836 0 98200 -1971.8031 -1971.8031 137.46498 184.0999 133.69444 94.600609 -1971.8031 0 98300 -1971.805 -1971.805 49.01642 108.52037 -11.446806 49.975695 -1971.805 0 98400 -1971.805 -1971.805 4.8749485 6.2141176 3.5509492 4.8597785 -1971.805 0 98500 -1971.805 -1971.805 -9.2324839 3.3275473 -8.5705659 -22.454433 -1971.805 0 98600 -1971.805 -1971.805 0.38936742 1.9580621 -0.30635173 -0.48360814 -1971.805 0 98700 -1971.805 -1971.805 0.40402249 0.56704659 0.095898919 0.54912196 -1971.805 0 98800 -1971.805 -1971.805 -0.011049391 0.049719416 -0.074763451 -0.0081041391 -1971.805 0 98900 -1971.805 -1971.805 0.080658002 -0.15462666 0.09886295 0.29773772 -1971.805 0 99000 -1971.805 -1971.805 0.001890476 0.0018997808 0.0022129907 0.0015586566 -1971.805 0 99100 -1971.805 -1971.805 0.00010141648 -5.0097466e-05 0.00033660149 1.7745425e-05 -1971.805 0 99200 -1971.805 -1971.805 2.493019e-08 -2.0065554e-07 5.9320155e-07 -3.1775544e-07 -1971.805 0 99300 -1971.805 -1971.805 4.6173794e-07 2.5282734e-07 6.1120756e-07 5.2117893e-07 -1971.805 0 99352 -1971.805 -1971.805 -2.7949656e-08 -1.1277697e-07 -3.900043e-08 6.7928433e-08 -1971.805 0 Loop time of 3.61855 on 1 procs for 1177 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 = -1971.78360349 -1971.80504242 -1971.80504242 Force two-norm initial, final = 8.36985 1.24776e-10 Force max component initial, final = 7.24063 9.77785e-11 Final line search alpha, max atom move = 1 9.77785e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9512 | 2.9512 | 2.9512 | 0.0 | 81.56 Neigh | 0.21384 | 0.21384 | 0.21384 | 0.0 | 5.91 Comm | 0.10243 | 0.10243 | 0.10243 | 0.0 | 2.83 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.04 Other | | 0.3495 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 99352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99352 -1972.4336 -1972.4336 -3665.5576 3032.503 -4210.0687 -9819.1071 -1972.4336 0 99400 -1972.4624 -1972.4624 329.3744 456.3565 600.32381 -68.557117 -1972.4624 0 99500 -1972.4639 -1972.4639 6.652837 8.6965032 39.626177 -28.364169 -1972.4639 0 99600 -1972.4639 -1972.4639 -2.9123232 -2.4517928 -1.6518414 -4.6333353 -1972.4639 0 99700 -1972.4639 -1972.4639 1.1945122 0.52962657 2.2522832 0.80162683 -1972.4639 0 99800 -1972.4639 -1972.4639 -0.65611478 -1.0450546 -0.25048196 -0.67280776 -1972.4639 0 99900 -1972.4639 -1972.4639 0.065567722 -0.054197584 0.11161095 0.1392898 -1972.4639 0 100000 -1972.4639 -1972.4639 -0.0050887933 -0.050801432 0.094808232 -0.05927318 -1972.4639 0 100100 -1972.4639 -1972.4639 -0.010311903 -0.0025922024 -0.014696909 -0.013646598 -1972.4639 0 100200 -1972.4639 -1972.4639 2.2929912e-06 0.00012635616 2.3357593e-05 -0.00014283478 -1972.4639 0 100283 -1972.4639 -1972.4639 1.2326605e-06 1.2174819e-06 1.4841127e-06 9.9638693e-07 -1972.4639 0 Loop time of 2.46695 on 1 procs for 931 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 = -1972.43363267 -1972.46393914 -1972.46393914 Force two-norm initial, final = 10.0244 2.59255e-09 Force max component initial, final = 8.5139 1.28664e-09 Final line search alpha, max atom move = 1 1.28664e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8841 | 1.8841 | 1.8841 | 0.0 | 76.37 Neigh | 0.28132 | 0.28132 | 0.28132 | 0.0 | 11.40 Comm | 0.092911 | 0.092911 | 0.092911 | 0.0 | 3.77 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.04 Other | | 0.2073 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 100283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100283 -1973.1277 -1973.1277 -4003.2149 3703.9738 -5074.0872 -10639.531 -1973.1277 0 100300 -1973.1573 -1973.1573 -1298.9896 -2217.68 246.32823 -1925.6169 -1973.1573 0 100400 -1973.162 -1973.162 206.57021 408.42578 17.654299 193.63057 -1973.162 0 100500 -1973.1622 -1973.1622 -72.99519 69.427878 -106.46674 -181.94671 -1973.1622 0 100600 -1973.1622 -1973.1622 6.2551699 2.6020833 7.2204782 8.9429481 -1973.1622 0 100700 -1973.1622 -1973.1622 -1.4997751 2.24527 -2.148371 -4.5962244 -1973.1622 0 100800 -1973.1622 -1973.1622 0.016130196 0.04333368 0.082196349 -0.07713944 -1973.1622 0 100900 -1973.1622 -1973.1622 -0.075179778 -0.31470839 -0.22800557 0.31717463 -1973.1622 0 101000 -1973.1622 -1973.1622 0.013024314 -0.040901309 0.036847569 0.043126682 -1973.1622 0 101100 -1973.1622 -1973.1622 0.0010132561 -0.0049592643 0.0060092232 0.0019898094 -1973.1622 0 101200 -1973.1622 -1973.1622 6.8261137e-06 -9.1069984e-06 3.1765916e-06 2.6408748e-05 -1973.1622 0 101245 -1973.1622 -1973.1622 4.5349067e-07 -5.2242635e-08 -3.5737681e-07 1.7700915e-06 -1973.1622 0 Loop time of 1.90799 on 1 procs for 962 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 = -1973.12768266 -1973.16221488 -1973.16221488 Force two-norm initial, final = 11.1083 3.16708e-09 Force max component initial, final = 9.22321 1.53455e-09 Final line search alpha, max atom move = 1 1.53455e-09 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.385 | 1.385 | 1.385 | 0.0 | 72.59 Neigh | 0.25994 | 0.25994 | 0.25994 | 0.0 | 13.62 Comm | 0.074652 | 0.074652 | 0.074652 | 0.0 | 3.91 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.05 Other | | 0.1872 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 101245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101245 -1973.7602 -1973.7602 -3440.8588 4626.7626 -5760.5436 -9188.7953 -1973.7602 0 101300 -1973.7868 -1973.7868 -71.586069 89.443385 -55.435335 -248.76626 -1973.7868 0 101400 -1973.7879 -1973.7879 -141.72523 -372.01361 -4.2352276 -48.926841 -1973.7879 0 101500 -1973.7879 -1973.7879 5.6731703 6.5652643 22.154582 -11.700336 -1973.7879 0 101600 -1973.7879 -1973.7879 -0.60127197 -0.55322923 3.8921498 -5.1427365 -1973.7879 0 101700 -1973.7879 -1973.7879 -0.051967433 0.19647048 0.18498194 -0.53735472 -1973.7879 0 101800 -1973.7879 -1973.7879 -0.075582995 -0.1082298 -0.1352802 0.016761014 -1973.7879 0 101900 -1973.7879 -1973.7879 -0.0049922889 0.041413584 0.0010420666 -0.057432518 -1973.7879 0 102000 -1973.7879 -1973.7879 0.00016626555 0.00029771674 -6.7509134e-05 0.00026858904 -1973.7879 0 102100 -1973.7879 -1973.7879 6.3682624e-07 7.0348399e-07 1.3687742e-07 1.0701173e-06 -1973.7879 0 102200 -1973.7879 -1973.7879 7.1912611e-09 4.4685033e-08 4.1669701e-08 -6.4780951e-08 -1973.7879 0 102225 -1973.7879 -1973.7879 1.0101142e-08 -1.1938767e-08 2.294981e-08 1.9292382e-08 -1973.7879 0 Loop time of 2.10787 on 1 procs for 980 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 = -1973.76023506 -1973.78794416 -1973.78794416 Force two-norm initial, final = 10.5553 5.78381e-11 Force max component initial, final = 7.9637 1.98893e-11 Final line search alpha, max atom move = 1 1.98893e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5924 | 1.5924 | 1.5924 | 0.0 | 75.54 Neigh | 0.21948 | 0.21948 | 0.21948 | 0.0 | 10.41 Comm | 0.089609 | 0.089609 | 0.089609 | 0.0 | 4.25 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.05 Other | | 0.2051 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 194 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 : 102225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102225 -1974.1706 -1974.1706 -2165.6536 5501.2171 -6143.1954 -5854.9825 -1974.1706 0 102300 -1974.1825 -1974.1825 -30.977956 -69.19202 -51.184649 27.442803 -1974.1825 0 102400 -1974.1827 -1974.1827 19.68489 25.056833 -0.68913073 34.686969 -1974.1827 0 102500 -1974.1827 -1974.1827 2.9730482 3.8577736 2.2789627 2.7824083 -1974.1827 0 102600 -1974.1827 -1974.1827 0.70123947 3.8327255 -1.1604223 -0.56858483 -1974.1827 0 102700 -1974.1827 -1974.1827 -0.15782208 -0.3421925 -0.1708038 0.039530069 -1974.1827 0 102800 -1974.1827 -1974.1827 -0.048807872 -0.411294 0.072326062 0.19254432 -1974.1827 0 102900 -1974.1827 -1974.1827 -0.034233819 0.13034052 -0.09711395 -0.13592803 -1974.1827 0 103000 -1974.1827 -1974.1827 0.00028564947 0.00076209893 0.0035030409 -0.0034081914 -1974.1827 0 103100 -1974.1827 -1974.1827 0.00035012338 0.00032678022 0.00048097481 0.00024261513 -1974.1827 0 103165 -1974.1827 -1974.1827 -5.7626865e-05 -5.8278236e-05 -4.9322658e-05 -6.52797e-05 -1974.1827 0 Loop time of 2.43414 on 1 procs for 940 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 = -1974.17063475 -1974.18271384 -1974.18271384 Force two-norm initial, final = 8.92598 1.17989e-07 Force max component initial, final = 5.32309 5.65673e-08 Final line search alpha, max atom move = 1 5.65673e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8295 | 1.8295 | 1.8295 | 0.0 | 75.16 Neigh | 0.25429 | 0.25429 | 0.25429 | 0.0 | 10.45 Comm | 0.10178 | 0.10178 | 0.10178 | 0.0 | 4.18 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.05 Other | | 0.2473 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 103165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103165 -1974.169 -1974.169 90.514579 6175.668 -6072.4281 168.30382 -1974.169 0 103200 -1974.1703 -1974.1703 2.6469788 2.0130703 2.3323214 3.5955446 -1974.1703 0 103300 -1974.1703 -1974.1703 0.44290292 0.33027991 -0.30617069 1.3045996 -1974.1703 0 103325 -1974.1703 -1974.1703 0.00030632891 0.013206786 -0.012271114 -1.6684773e-05 -1974.1703 0 Loop time of 0.360117 on 1 procs for 160 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 = -1974.1689526 -1974.17033997 -1974.17033997 Force two-norm initial, final = 7.50544 0.000108681 Force max component initial, final = 5.35057 2.34956e-05 Final line search alpha, max atom move = 1 2.34956e-05 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27595 | 0.27595 | 0.27595 | 0.0 | 76.63 Neigh | 0.019402 | 0.019402 | 0.019402 | 0.0 | 5.39 Comm | 0.020505 | 0.020505 | 0.020505 | 0.0 | 5.69 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.05 Other | | 0.04404 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103325 -1973.6072 -1973.6072 3200.8552 6464.5734 -5425.0259 8563.0181 -1973.6072 0 103400 -1973.6291 -1973.6291 -54.790919 -42.071465 -129.01233 6.7110396 -1973.6291 0 103500 -1973.6296 -1973.6296 100.96402 71.47564 -35.19627 266.6127 -1973.6296 0 103600 -1973.6296 -1973.6296 -2.8978199 -1.5569033 -5.5723083 -1.5642482 -1973.6296 0 103700 -1973.6296 -1973.6296 0.014895581 0.50133081 1.1135428 -1.5701869 -1973.6296 0 103800 -1973.6296 -1973.6296 -1.0360254 -1.2741067 -1.4582933 -0.37567613 -1973.6296 0 103900 -1973.6296 -1973.6296 8.9048004e-05 -0.00011343442 7.6704376e-05 0.00030387405 -1973.6296 0 104000 -1973.6296 -1973.6296 9.2159966e-08 2.5950576e-06 2.5344861e-06 -4.8530638e-06 -1973.6296 0 Loop time of 1.72601 on 1 procs for 675 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 = -1973.60715222 -1973.629628 -1973.629628 Force two-norm initial, final = 10.7101 1.20611e-08 Force max component initial, final = 7.41899 4.20446e-09 Final line search alpha, max atom move = 1 4.20446e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2906 | 1.2906 | 1.2906 | 0.0 | 74.78 Neigh | 0.22581 | 0.22581 | 0.22581 | 0.0 | 13.08 Comm | 0.058508 | 0.058508 | 0.058508 | 0.0 | 3.39 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.04 Other | | 0.1502 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 149 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 : 104000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104000 -1972.4822 -1972.4822 6468.6474 6011.8853 -4353.4325 17747.489 -1972.4822 0 104100 -1972.5684 -1972.5684 187.05967 1008.1869 182.187 -629.19486 -1972.5684 0 104200 -1972.5691 -1972.5691 34.134644 100.61689 -28.877487 30.664525 -1972.5691 0 104300 -1972.5691 -1972.5691 -2.5011926 2.7494139 7.8840879 -18.13708 -1972.5691 0 104400 -1972.5691 -1972.5691 -5.6388441 -17.566786 -10.705018 11.355271 -1972.5691 0 104500 -1972.5691 -1972.5691 -0.2174269 -0.082255769 -0.24788532 -0.32213962 -1972.5691 0 104600 -1972.5691 -1972.5691 0.12914208 -0.0027259198 0.55214285 -0.16199069 -1972.5691 0 104700 -1972.5691 -1972.5691 0.0042674891 -0.015346394 0.09393603 -0.065787169 -1972.5691 0 104800 -1972.5691 -1972.5691 0.0017054928 -0.0027054107 0.001284689 0.0065371999 -1972.5691 0 104815 -1972.5691 -1972.5691 0.0072689752 0.0076191352 0.0095855027 0.0046022877 -1972.5691 0 Loop time of 1.95605 on 1 procs for 815 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 = -1972.48216376 -1972.56909715 -1972.56909715 Force two-norm initial, final = 17.4423 1.24057e-05 Force max component initial, final = 15.379 8.31065e-06 Final line search alpha, max atom move = 1 8.31065e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3507 | 1.3507 | 1.3507 | 0.0 | 69.05 Neigh | 0.37685 | 0.37685 | 0.37685 | 0.0 | 19.27 Comm | 0.064543 | 0.064543 | 0.064543 | 0.0 | 3.30 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.1629 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 260 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104815 -1970.9614 -1970.9614 9096.8144 4915.4179 -3104.2129 25479.238 -1970.9614 0 104900 -1971.1264 -1971.1264 -150.05509 -113.10454 -141.10363 -195.95711 -1971.1264 0 105000 -1971.1288 -1971.1288 13.149518 -27.24898 41.587599 25.109934 -1971.1288 0 105100 -1971.1289 -1971.1289 -7.9488459 -4.5294565 -6.0426451 -13.274436 -1971.1289 0 105200 -1971.1289 -1971.1289 -1.34429 -5.8049144 4.1430401 -2.3709959 -1971.1289 0 105300 -1971.1289 -1971.1289 -0.3297171 -0.22458238 -1.319077 0.55450812 -1971.1289 0 105400 -1971.1289 -1971.1289 0.1621598 0.43624273 -0.30286198 0.35309867 -1971.1289 0 105500 -1971.1289 -1971.1289 -0.011530348 0.030953768 -0.0087530148 -0.056791797 -1971.1289 0 105587 -1971.1289 -1971.1289 -0.033846107 -0.014246935 -0.032241637 -0.055049751 -1971.1289 0 Loop time of 2.0261 on 1 procs for 772 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.96140292 -1971.12888713 -1971.12888713 Force two-norm initial, final = 23.798 6.37275e-05 Force max component initial, final = 22.0866 4.77137e-05 Final line search alpha, max atom move = 1 4.77137e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3774 | 1.3774 | 1.3774 | 0.0 | 67.98 Neigh | 0.43031 | 0.43031 | 0.43031 | 0.0 | 21.24 Comm | 0.076299 | 0.076299 | 0.076299 | 0.0 | 3.77 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.04 Other | | 0.1411 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 244 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 : 105587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105587 -1969.2753 -1969.2753 10661.464 3447.2749 -1905.6244 30442.741 -1969.2753 0 105600 -1969.4584 -1969.4584 1929.0192 572.53813 4744.7784 469.74105 -1969.4584 0 105700 -1969.4993 -1969.4993 -119.74704 -491.20262 -311.19101 443.15252 -1969.4993 0 105800 -1969.5001 -1969.5001 -18.264367 18.773572 18.66051 -92.227182 -1969.5001 0 105900 -1969.5002 -1969.5002 -4.8878579 -17.059919 5.4200734 -3.0237281 -1969.5002 0 106000 -1969.5002 -1969.5002 -14.18766 -19.798752 -2.4163794 -20.347848 -1969.5002 0 106100 -1969.5002 -1969.5002 -2.4468449 -3.9623993 -0.021244993 -3.3568903 -1969.5002 0 106200 -1969.5002 -1969.5002 -0.13045057 -0.79748081 0.18027217 0.22585694 -1969.5002 0 106300 -1969.5002 -1969.5002 0.30287514 -0.29939193 0.69872317 0.50929419 -1969.5002 0 106400 -1969.5002 -1969.5002 0.011500764 0.017796043 0.0016111256 0.015095123 -1969.5002 0 106500 -1969.5002 -1969.5002 4.5648687e-05 0.00019815019 -1.5109408e-05 -4.6094724e-05 -1969.5002 0 106600 -1969.5002 -1969.5002 2.6430235e-06 8.09583e-06 9.5892569e-07 -1.1256851e-06 -1969.5002 0 106700 -1969.5002 -1969.5002 -2.8984295e-07 -4.0551743e-07 -3.490522e-07 -1.1495922e-07 -1969.5002 0 106735 -1969.5002 -1969.5002 7.0109353e-08 8.1719854e-08 1.5033941e-08 1.1357427e-07 -1969.5002 0 Loop time of 3.57896 on 1 procs for 1148 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 = -1969.27532444 -1969.50021135 -1969.50021135 Force two-norm initial, final = 27.956 2.09854e-10 Force max component initial, final = 26.402 9.84886e-11 Final line search alpha, max atom move = 1 9.84886e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.616 | 2.616 | 2.616 | 0.0 | 73.09 Neigh | 0.53032 | 0.53032 | 0.53032 | 0.0 | 14.82 Comm | 0.13675 | 0.13675 | 0.13675 | 0.0 | 3.82 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.03 Other | | 0.2944 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 272 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 : 106735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106735 -1967.6064 -1967.6064 10971.477 2049.0025 -1158.6708 32024.1 -1967.6064 0 106800 -1967.843 -1967.843 -355.00836 -761.55562 136.38772 -439.85719 -1967.843 0 106900 -1967.8479 -1967.8479 -100.41168 -228.5713 -120.93095 48.267197 -1967.8479 0 107000 -1967.848 -1967.848 -307.78988 -289.47827 -250.11477 -383.77661 -1967.848 0 107100 -1967.848 -1967.848 -0.99651756 -0.54949084 -2.0291198 -0.410942 -1967.848 0 107200 -1967.848 -1967.848 1.1922396 -3.1639709 6.9855384 -0.24484851 -1967.848 0 107300 -1967.848 -1967.848 -0.078001412 -0.072430665 0.12581459 -0.28738816 -1967.848 0 107400 -1967.848 -1967.848 -0.016997881 -0.038057617 -0.0076752194 -0.0052608062 -1967.848 0 107500 -1967.848 -1967.848 -7.4082101e-05 -6.6655871e-05 -7.6941648e-05 -7.8648783e-05 -1967.848 0 107600 -1967.848 -1967.848 9.7893801e-08 4.6933465e-08 1.2046184e-07 1.262861e-07 -1967.848 0 107615 -1967.848 -1967.848 -4.3816974e-08 -5.4205845e-08 -7.3774094e-08 -3.4709845e-09 -1967.848 0 Loop time of 1.92629 on 1 procs for 880 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 = -1967.60641816 -1967.84796897 -1967.84796897 Force two-norm initial, final = 29.2376 1.43185e-10 Force max component initial, final = 27.7898 6.40579e-11 Final line search alpha, max atom move = 1 6.40579e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4156 | 1.4156 | 1.4156 | 0.0 | 73.49 Neigh | 0.28933 | 0.28933 | 0.28933 | 0.0 | 15.02 Comm | 0.058797 | 0.058797 | 0.058797 | 0.0 | 3.05 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.05 Other | | 0.1615 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 215 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 : 107615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107615 -1966.0563 -1966.0563 10370.162 576.60014 -621.12769 31155.013 -1966.0563 0 107700 -1966.279 -1966.279 -113.54989 -167.15531 -118.66993 -54.824422 -1966.279 0 107800 -1966.2816 -1966.2816 178.29086 140.03113 242.42797 152.41348 -1966.2816 0 107900 -1966.2816 -1966.2816 46.828355 77.885759 29.187375 33.41193 -1966.2816 0 108000 -1966.2816 -1966.2816 -8.1957074 -5.8083143 -13.945805 -4.8330026 -1966.2816 0 108100 -1966.2816 -1966.2816 -0.16773514 -4.4490252 0.99683211 2.9489876 -1966.2816 0 108200 -1966.2816 -1966.2816 -0.53621147 -0.84013147 -0.93091857 0.16241563 -1966.2816 0 108213 -1966.2816 -1966.2816 -0.18142457 -0.64497137 -0.40982123 0.51051887 -1966.2816 0 Loop time of 2.06575 on 1 procs for 598 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 = -1966.05631559 -1966.28164147 -1966.28164147 Force two-norm initial, final = 28.3683 0.000813552 Force max component initial, final = 27.0527 0.000560462 Final line search alpha, max atom move = 1 0.000560462 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3656 | 1.3656 | 1.3656 | 0.0 | 66.11 Neigh | 0.42429 | 0.42429 | 0.42429 | 0.0 | 20.54 Comm | 0.10723 | 0.10723 | 0.10723 | 0.0 | 5.19 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.03 Other | | 0.1678 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 108213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108213 -1964.6668 -1964.6668 9596.2758 -67.435849 -265.08077 29121.344 -1964.6668 0 108300 -1964.8595 -1964.8595 -209.21664 -264.34211 -309.48958 -53.818219 -1964.8595 0 108400 -1964.8606 -1964.8606 -0.90043225 -30.650182 9.415037 18.533848 -1964.8606 0 108500 -1964.8607 -1964.8607 1.6369707 -14.923267 13.869822 5.9643567 -1964.8607 0 108600 -1964.8607 -1964.8607 1.2981045 1.9596243 1.4630457 0.47164344 -1964.8607 0 108700 -1964.8607 -1964.8607 -0.38474616 -1.0983702 0.67830221 -0.73417047 -1964.8607 0 108800 -1964.8607 -1964.8607 -0.088949818 -0.3287879 0.33123163 -0.26929319 -1964.8607 0 108900 -1964.8607 -1964.8607 1.3131195 1.7818129 1.3157145 0.84183102 -1964.8607 0 109000 -1964.8607 -1964.8607 0.023815124 -0.1646386 0.088301288 0.14778269 -1964.8607 0 109100 -1964.8607 -1964.8607 -0.018458314 -0.0097749386 -0.020799707 -0.024800297 -1964.8607 0 109200 -1964.8607 -1964.8607 -0.0016532536 0.002205808 0.00087565895 -0.0080412277 -1964.8607 0 109208 -1964.8607 -1964.8607 -0.0023211126 -0.0028636685 -0.0019812443 -0.0021184252 -1964.8607 0 Loop time of 3.5508 on 1 procs for 995 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 = -1964.66675796 -1964.86073063 -1964.86073063 Force two-norm initial, final = 26.4769 4.32813e-06 Force max component initial, final = 25.3026 2.48989e-06 Final line search alpha, max atom move = 1 2.48989e-06 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5643 | 2.5643 | 2.5643 | 0.0 | 72.22 Neigh | 0.42455 | 0.42455 | 0.42455 | 0.0 | 11.96 Comm | 0.14778 | 0.14778 | 0.14778 | 0.0 | 4.16 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.03 Other | | 0.4128 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 236 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 : 109208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109208 -1963.4547 -1963.4547 8512.0656 -613.65139 -72.339813 26222.188 -1963.4547 0 109300 -1963.6102 -1963.6102 254.4981 836.84687 273.24597 -346.59855 -1963.6102 0 109400 -1963.6113 -1963.6113 58.367846 67.505705 95.175757 12.422076 -1963.6113 0 109500 -1963.6113 -1963.6113 0.10788533 -4.5904075 0.70836468 4.2056988 -1963.6113 0 109600 -1963.6113 -1963.6113 3.5032633 5.4738773 1.5825555 3.4533572 -1963.6113 0 109700 -1963.6113 -1963.6113 0.1995616 0.42415475 -0.015251523 0.18978157 -1963.6113 0 109800 -1963.6113 -1963.6113 0.18621534 -0.0088484076 0.2901951 0.27729932 -1963.6113 0 109900 -1963.6113 -1963.6113 0.052083215 -0.00056677178 0.10160013 0.055216281 -1963.6113 0 109975 -1963.6113 -1963.6113 -0.0046005893 0.030054261 -0.038971552 -0.0048844761 -1963.6113 0 Loop time of 2.62459 on 1 procs for 767 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 = -1963.4547452 -1963.61132938 -1963.61132938 Force two-norm initial, final = 23.8208 8.66692e-05 Force max component initial, final = 22.7973 3.38984e-05 Final line search alpha, max atom move = 1 3.38984e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7905 | 1.7905 | 1.7905 | 0.0 | 68.22 Neigh | 0.48832 | 0.48832 | 0.48832 | 0.0 | 18.61 Comm | 0.093046 | 0.093046 | 0.093046 | 0.0 | 3.55 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.03 Other | | 0.2518 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 233 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 : 109975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109975 -1962.421 -1962.421 7299.8502 -920.76583 15.303932 22805.012 -1962.421 0 110000 -1962.53 -1962.53 -2202.0276 -4443.4163 -1444.3982 -718.26826 -1962.53 0 110100 -1962.5395 -1962.5395 60.165675 102.04048 34.12656 44.329983 -1962.5395 0 110200 -1962.54 -1962.54 28.02292 -14.580562 35.180196 63.469126 -1962.54 0 110300 -1962.54 -1962.54 -1.761651 -18.812982 16.217707 -2.689678 -1962.54 0 110400 -1962.54 -1962.54 0.14963906 0.2308123 0.27968394 -0.061579043 -1962.54 0 110500 -1962.54 -1962.54 0.019415717 0.057232077 0.0019180892 -0.00090301541 -1962.54 0 110600 -1962.54 -1962.54 0.0096980178 0.030051929 -0.0025286274 0.0015707518 -1962.54 0 110700 -1962.54 -1962.54 0.00019300845 0.00010749186 0.00034988974 0.00012164374 -1962.54 0 110768 -1962.54 -1962.54 -5.6187585e-08 2.6945913e-07 -7.6861741e-08 -3.6116014e-07 -1962.54 0 Loop time of 2.36042 on 1 procs for 793 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 = -1962.4210191 -1962.54003804 -1962.54003804 Force two-norm initial, final = 20.7163 2.4202e-09 Force max component initial, final = 19.8375 6.01134e-10 Final line search alpha, max atom move = 1 6.01134e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6082 | 1.6082 | 1.6082 | 0.0 | 68.13 Neigh | 0.49083 | 0.49083 | 0.49083 | 0.0 | 20.79 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 4.29 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.04 Other | | 0.1591 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 225 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 : 110768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110768 -1961.5553 -1961.5553 6050.2979 -1130.1828 29.380474 19251.696 -1961.5553 0 110800 -1961.6343 -1961.6343 202.70743 -75.159278 -70.778003 754.05956 -1961.6343 0 110900 -1961.6411 -1961.6411 106.65661 -1.3638685 275.87716 45.456528 -1961.6411 0 111000 -1961.6413 -1961.6413 -10.336464 2.302297 -7.9646445 -25.347046 -1961.6413 0 111100 -1961.6413 -1961.6413 11.395287 18.677305 35.306595 -19.79804 -1961.6413 0 111200 -1961.6413 -1961.6413 0.79487804 0.46885751 1.668568 0.24720858 -1961.6413 0 111300 -1961.6413 -1961.6413 0.65063211 0.85118783 0.72278972 0.37791877 -1961.6413 0 111400 -1961.6413 -1961.6413 0.11937987 -0.022446899 0.32688857 0.05369793 -1961.6413 0 111500 -1961.6413 -1961.6413 -0.0042609442 -0.2189596 0.11427599 0.091900777 -1961.6413 0 111600 -1961.6413 -1961.6413 0.00012507315 0.00012348806 1.4846224e-05 0.00023688517 -1961.6413 0 111700 -1961.6413 -1961.6413 2.4382666e-08 -9.4493312e-08 -1.8454073e-07 3.5218204e-07 -1961.6413 0 111704 -1961.6413 -1961.6413 -2.3145487e-07 2.1735761e-06 1.2102539e-07 -2.9889661e-06 -1961.6413 0 Loop time of 1.96951 on 1 procs for 936 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.55532877 -1961.6412704 -1961.6412704 Force two-norm initial, final = 17.4986 3.89545e-09 Force max component initial, final = 16.7549 2.60132e-09 Final line search alpha, max atom move = 1 2.60132e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4431 | 1.4431 | 1.4431 | 0.0 | 73.27 Neigh | 0.24168 | 0.24168 | 0.24168 | 0.0 | 12.27 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 5.21 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.05 Other | | 0.1809 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 111704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111704 -1960.8484 -1960.8484 4904.8156 -1161.4212 75.34369 15800.524 -1960.8484 0 111800 -1960.9067 -1960.9067 -67.973719 -50.76372 -76.58539 -76.572048 -1960.9067 0 111900 -1960.907 -1960.907 5.9018628 48.95708 17.870668 -49.12216 -1960.907 0 112000 -1960.907 -1960.907 2.9104867 30.207271 -46.346415 24.870604 -1960.907 0 112100 -1960.9071 -1960.9071 -0.15145788 1.7638833 -5.4573768 3.2391199 -1960.9071 0 112200 -1960.9071 -1960.9071 0.0021315384 -0.062591836 0.020293127 0.048693324 -1960.9071 0 112300 -1960.9071 -1960.9071 -3.4575128e-05 -0.00053403517 0.00055671286 -0.00012640308 -1960.9071 0 112400 -1960.9071 -1960.9071 7.2001896e-06 1.5678606e-05 4.5038681e-05 -3.9116718e-05 -1960.9071 0 112500 -1960.9071 -1960.9071 -2.1088991e-07 -1.933163e-07 -1.9272554e-07 -2.4662789e-07 -1960.9071 0 112525 -1960.9071 -1960.9071 2.4506759e-08 3.9068555e-08 2.3864412e-09 3.2065281e-08 -1960.9071 0 Loop time of 2.38241 on 1 procs for 821 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 = -1960.84841853 -1960.90705015 -1960.90705015 Force two-norm initial, final = 14.3701 8.57219e-11 Force max component initial, final = 13.7572 3.40298e-11 Final line search alpha, max atom move = 1 3.40298e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8904 | 1.8904 | 1.8904 | 0.0 | 79.35 Neigh | 0.18026 | 0.18026 | 0.18026 | 0.0 | 7.57 Comm | 0.066355 | 0.066355 | 0.066355 | 0.0 | 2.79 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0061536 | 0.0061536 | 0.0061536 | 0.0 | 0.26 Other | | 0.2391 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59884 ave 59884 max 59884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59884 Ave neighs/atom = 516.241 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 : 112525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112525 -1960.2918 -1960.2918 3854.9179 -1009.4937 99.500794 12474.747 -1960.2918 0 112600 -1960.3284 -1960.3284 -257.14882 -25.552793 -167.90023 -577.99345 -1960.3284 0 112700 -1960.3288 -1960.3288 3.3107371 38.509513 6.9164379 -35.493739 -1960.3288 0 112800 -1960.3288 -1960.3288 -2.2956833 -2.8889203 2.049903 -6.0480327 -1960.3288 0 112900 -1960.3288 -1960.3288 3.6051541 0.044154832 9.5777236 1.1935839 -1960.3288 0 113000 -1960.3288 -1960.3288 0.14650632 1.2452333 -6.8746478 6.0689334 -1960.3288 0 113100 -1960.3288 -1960.3288 -0.055091981 -0.00080680817 -0.10458316 -0.059885973 -1960.3288 0 113199 -1960.3288 -1960.3288 0.0030182599 0.0052157468 0.00091360649 0.0029254265 -1960.3288 0 Loop time of 2.06158 on 1 procs for 674 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 = -1960.29177917 -1960.32882542 -1960.32882542 Force two-norm initial, final = 11.3482 7.46043e-06 Force max component initial, final = 10.8655 4.54434e-06 Final line search alpha, max atom move = 1 4.54434e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.45 | 1.45 | 1.45 | 0.0 | 70.33 Neigh | 0.39197 | 0.39197 | 0.39197 | 0.0 | 19.01 Comm | 0.053333 | 0.053333 | 0.053333 | 0.0 | 2.59 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.04 Other | | 0.1654 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 113199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113199 -1959.8773 -1959.8773 2827.993 -835.92374 106.97676 9212.9259 -1959.8773 0 113200 -1959.8785 -1959.8785 -1942.5547 -2262.3351 -2016.5583 -1548.7707 -1959.8785 0 113300 -1959.8979 -1959.8979 33.472561 62.047161 67.823423 -29.452901 -1959.8979 0 113400 -1959.8981 -1959.8981 -65.01476 -114.59662 -68.113701 -12.333957 -1959.8981 0 113500 -1959.8981 -1959.8981 5.28092 0.91831969 5.1724907 9.7519495 -1959.8981 0 113600 -1959.8981 -1959.8981 -0.19347507 -0.037213494 -0.12755009 -0.41566161 -1959.8981 0 113700 -1959.8981 -1959.8981 -0.36249828 -0.53927151 -0.25968383 -0.28853951 -1959.8981 0 113800 -1959.8981 -1959.8981 -0.22498155 -0.14127714 -0.34474607 -0.18892144 -1959.8981 0 113900 -1959.8981 -1959.8981 -0.10136802 -0.013903312 -0.10307828 -0.18712246 -1959.8981 0 113940 -1959.8981 -1959.8981 -0.037630803 -0.033560828 -0.044988931 -0.034342651 -1959.8981 0 Loop time of 1.69288 on 1 procs for 741 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.87734007 -1959.89811437 -1959.89811437 Force two-norm initial, final = 8.38958 8.49404e-05 Force max component initial, final = 8.02676 3.92044e-05 Final line search alpha, max atom move = 1 3.92044e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 77.25 Neigh | 0.22301 | 0.22301 | 0.22301 | 0.0 | 13.17 Comm | 0.049214 | 0.049214 | 0.049214 | 0.0 | 2.91 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.04 Other | | 0.1119 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 113940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113940 -1959.5996 -1959.5996 1815.3579 -591.67186 -61.781516 6099.527 -1959.5996 0 114000 -1959.6087 -1959.6087 20.392359 73.661077 110.50027 -122.98427 -1959.6087 0 114100 -1959.6089 -1959.6089 -0.051660765 88.689884 -30.036963 -58.807903 -1959.6089 0 114200 -1959.6089 -1959.6089 2.6938006 -1.2894126 8.6890448 0.68176951 -1959.6089 0 114300 -1959.6089 -1959.6089 0.26703352 11.066568 -5.8916208 -4.3738464 -1959.6089 0 114400 -1959.6089 -1959.6089 0.077853231 0.16093651 0.91745269 -0.84482951 -1959.6089 0 114487 -1959.6089 -1959.6089 0.066385785 -0.070270102 0.073965904 0.19546155 -1959.6089 0 Loop time of 2.00498 on 1 procs for 547 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 = -1959.59962374 -1959.60892662 -1959.60892662 Force two-norm initial, final = 5.55938 0.000291533 Force max component initial, final = 5.31539 0.000170334 Final line search alpha, max atom move = 1 0.000170334 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4961 | 1.4961 | 1.4961 | 0.0 | 74.62 Neigh | 0.28177 | 0.28177 | 0.28177 | 0.0 | 14.05 Comm | 0.037322 | 0.037322 | 0.037322 | 0.0 | 1.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.03 Other | | 0.189 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 114487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114487 -1959.4548 -1959.4548 919.20047 -367.83803 -10.513532 3135.953 -1959.4548 0 114500 -1959.4568 -1959.4568 198.58623 221.68921 13.990593 360.0789 -1959.4568 0 114600 -1959.4573 -1959.4573 -4.1994578 -10.871119 11.235177 -12.962432 -1959.4573 0 114700 -1959.4573 -1959.4573 -2.17425 4.7838577 -1.5622008 -9.744407 -1959.4573 0 114800 -1959.4573 -1959.4573 1.518386 -2.0497875 3.2034469 3.4014987 -1959.4573 0 114900 -1959.4573 -1959.4573 -0.40883383 1.9229538 -1.6212561 -1.5281992 -1959.4573 0 115000 -1959.4573 -1959.4573 0.00099385887 -0.0043541048 0.0057321734 0.001603508 -1959.4573 0 115100 -1959.4573 -1959.4573 -0.00023472741 1.7445708e-05 -0.00017955001 -0.00054207793 -1959.4573 0 115200 -1959.4573 -1959.4573 6.7334297e-06 9.1117047e-06 4.8922988e-06 6.1962857e-06 -1959.4573 0 115256 -1959.4573 -1959.4573 4.4518419e-07 6.9310515e-07 1.3937343e-07 5.03074e-07 -1959.4573 0 Loop time of 2.45706 on 1 procs for 769 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 = -1959.45478839 -1959.45733963 -1959.45733963 Force two-norm initial, final = 2.86663 7.85992e-10 Force max component initial, final = 2.7332 6.0414e-10 Final line search alpha, max atom move = 1 6.0414e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9066 | 1.9066 | 1.9066 | 0.0 | 77.60 Neigh | 0.24406 | 0.24406 | 0.24406 | 0.0 | 9.93 Comm | 0.085817 | 0.085817 | 0.085817 | 0.0 | 3.49 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.03 Other | | 0.2196 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 114 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 : 115256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115256 -1959.4403 -1959.4403 185.67835 124.72558 9.487247 422.82223 -1959.4403 0 115300 -1959.4404 -1959.4404 11.185734 -27.597224 10.338809 50.815617 -1959.4404 0 115400 -1959.4404 -1959.4404 -0.29437065 0.47624992 -0.7712245 -0.58813736 -1959.4404 0 115500 -1959.4404 -1959.4404 -0.094146785 -0.16820675 -0.039961339 -0.074272264 -1959.4404 0 115600 -1959.4404 -1959.4404 -0.00034490203 -0.00038181987 -7.4111946e-05 -0.00057877428 -1959.4404 0 115700 -1959.4404 -1959.4404 -1.5885992e-07 -1.1925442e-07 -1.6889453e-07 -1.884308e-07 -1959.4404 0 115800 -1959.4404 -1959.4404 -2.6377898e-08 -5.6091719e-08 1.9046283e-08 -4.2088258e-08 -1959.4404 0 115832 -1959.4404 -1959.4404 7.5758157e-09 3.2798627e-09 2.1700765e-08 -2.2531805e-09 -1959.4404 0 Loop time of 1.41864 on 1 procs for 576 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 = -1959.44034974 -1959.44039064 -1959.44039064 Force two-norm initial, final = 0.396104 3.37924e-11 Force max component initial, final = 0.368547 1.89154e-11 Final line search alpha, max atom move = 1 1.89154e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2107 | 1.2107 | 1.2107 | 0.0 | 85.34 Neigh | 0.026111 | 0.026111 | 0.026111 | 0.0 | 1.84 Comm | 0.031733 | 0.031733 | 0.031733 | 0.0 | 2.24 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.04 Other | | 0.1494 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115832 -1959.5547 -1959.5547 -685.41332 263.4915 14.444472 -2334.1759 -1959.5547 0 115900 -1959.5562 -1959.5562 12.22409 19.336441 30.074175 -12.738347 -1959.5562 0 116000 -1959.5562 -1959.5562 2.4421217 5.5758129 1.2596453 0.49090689 -1959.5562 0 116100 -1959.5562 -1959.5562 2.0860498 2.377529 1.8235676 2.0570527 -1959.5562 0 116200 -1959.5562 -1959.5562 0.27621328 -0.0073033484 -0.4364143 1.2723575 -1959.5562 0 116300 -1959.5562 -1959.5562 -0.43923196 -0.46192789 -0.34370746 -0.51206053 -1959.5562 0 116400 -1959.5562 -1959.5562 -0.1109705 -0.040472418 -0.089625723 -0.20281335 -1959.5562 0 116500 -1959.5562 -1959.5562 -0.016170765 -0.0056140767 0.0017399627 -0.04463818 -1959.5562 0 116600 -1959.5562 -1959.5562 0.00039477083 0.0046298404 0.0047216404 -0.0081671683 -1959.5562 0 116700 -1959.5562 -1959.5562 1.0254797e-06 -1.3132383e-06 3.3288988e-06 1.0607787e-06 -1959.5562 0 116800 -1959.5562 -1959.5562 -1.0196233e-06 1.3015839e-06 -1.6781325e-07 -4.1926406e-06 -1959.5562 0 116850 -1959.5562 -1959.5562 5.0294692e-07 1.8089717e-06 4.3262705e-07 -7.3275798e-07 -1959.5562 0 Loop time of 2.40546 on 1 procs for 1018 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 = -1959.55474426 -1959.55623066 -1959.55623066 Force two-norm initial, final = 2.13293 1.74628e-09 Force max component initial, final = 2.03458 1.57668e-09 Final line search alpha, max atom move = 1 1.57668e-09 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9074 | 1.9074 | 1.9074 | 0.0 | 79.30 Neigh | 0.13558 | 0.13558 | 0.13558 | 0.0 | 5.64 Comm | 0.099738 | 0.099738 | 0.099738 | 0.0 | 4.15 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.05 Other | | 0.2612 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 106 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 : 116850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116850 -1959.8011 -1959.8011 -1581.3816 434.16526 -61.019152 -5117.2908 -1959.8011 0 116900 -1959.8078 -1959.8078 -518.24163 -245.83534 -704.40432 -604.48524 -1959.8078 0 117000 -1959.808 -1959.808 6.8729213 -4.4276422 27.970296 -2.92389 -1959.808 0 117100 -1959.808 -1959.808 -0.14320051 0.53079603 -0.024647265 -0.93575031 -1959.808 0 117200 -1959.808 -1959.808 0.71003214 0.3009014 1.3143064 0.5148886 -1959.808 0 117270 -1959.808 -1959.808 0.03559486 0.056519251 0.029987614 0.020277716 -1959.808 0 Loop time of 0.870398 on 1 procs for 420 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 = -1959.80109426 -1959.80804859 -1959.80804859 Force two-norm initial, final = 4.65542 7.62922e-05 Force max component initial, final = 4.46021 4.9255e-05 Final line search alpha, max atom move = 1 4.9255e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57907 | 0.57907 | 0.57907 | 0.0 | 66.53 Neigh | 0.17736 | 0.17736 | 0.17736 | 0.0 | 20.38 Comm | 0.03656 | 0.03656 | 0.03656 | 0.0 | 4.20 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.06 Other | | 0.0768 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117270 -1960.1837 -1960.1837 -2380.2625 643.8054 -35.413882 -7749.1791 -1960.1837 0 117300 -1960.1988 -1960.1988 -1133.9878 -525.48667 -1073.479 -1802.9976 -1960.1988 0 117400 -1960.2 -1960.2 -12.478805 3.7542725 -22.39794 -18.792749 -1960.2 0 117500 -1960.2 -1960.2 -6.2750947 -5.6034529 -2.8182181 -10.403613 -1960.2 0 117600 -1960.2 -1960.2 0.86951662 0.70915015 0.71487932 1.1845204 -1960.2 0 117700 -1960.2 -1960.2 0.010859612 -0.44105788 0.53330691 -0.059670202 -1960.2 0 117800 -1960.2 -1960.2 -0.0098859073 -0.030654498 -0.033179927 0.034176702 -1960.2 0 117900 -1960.2 -1960.2 0.00058583139 0.00062945571 0.0053908584 -0.00426282 -1960.2 0 118000 -1960.2 -1960.2 1.0928334e-05 5.6398787e-05 5.655015e-05 -8.0163935e-05 -1960.2 0 118079 -1960.2 -1960.2 -8.9275298e-07 -1.1572769e-06 -3.2804997e-07 -1.192932e-06 -1960.2 0 Loop time of 2.2216 on 1 procs for 809 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 = -1960.18365639 -1960.19999882 -1960.19999882 Force two-norm initial, final = 7.05151 1.48208e-09 Force max component initial, final = 6.75326 1.03961e-09 Final line search alpha, max atom move = 1 1.03961e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6724 | 1.6724 | 1.6724 | 0.0 | 75.28 Neigh | 0.22488 | 0.22488 | 0.22488 | 0.0 | 10.12 Comm | 0.069947 | 0.069947 | 0.069947 | 0.0 | 3.15 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.04 Other | | 0.2531 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 138 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 : 118079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118079 -1960.7076 -1960.7076 -3325.2245 755.24813 -223.33267 -10507.589 -1960.7076 0 118100 -1960.7337 -1960.7337 -3290.7806 -2295.3725 -2986.8519 -4590.1174 -1960.7337 0 118200 -1960.7377 -1960.7377 -41.666667 -90.826849 -31.436632 -2.7365186 -1960.7377 0 118300 -1960.7378 -1960.7378 -18.126193 -25.666475 8.2262379 -36.938342 -1960.7378 0 118400 -1960.7378 -1960.7378 11.849675 -3.3608544 6.706402 32.203478 -1960.7378 0 118500 -1960.7378 -1960.7378 -0.81265188 -0.85196308 -0.26485043 -1.3211421 -1960.7378 0 118600 -1960.7378 -1960.7378 0.47520519 0.64640489 0.2352346 0.5439761 -1960.7378 0 118700 -1960.7378 -1960.7378 -0.074602305 -0.17537383 -0.092997815 0.044564731 -1960.7378 0 118800 -1960.7378 -1960.7378 0.0001438912 0.0090590366 0.0075761434 -0.016203506 -1960.7378 0 118900 -1960.7378 -1960.7378 -0.00028433579 -0.0010674784 0.00033212076 -0.00011764973 -1960.7378 0 119000 -1960.7378 -1960.7378 -1.2025427e-06 -1.4768907e-06 -7.2295118e-07 -1.4077861e-06 -1960.7378 0 119042 -1960.7378 -1960.7378 -6.2761097e-08 -8.124326e-08 -5.030097e-08 -5.6739062e-08 -1960.7378 0 Loop time of 1.98049 on 1 procs for 963 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 = -1960.70763871 -1960.73784181 -1960.73784181 Force two-norm initial, final = 9.54927 1.08069e-10 Force max component initial, final = 9.15532 7.07665e-11 Final line search alpha, max atom move = 1 7.07665e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5156 | 1.5156 | 1.5156 | 0.0 | 76.53 Neigh | 0.22163 | 0.22163 | 0.22163 | 0.0 | 11.19 Comm | 0.066774 | 0.066774 | 0.066774 | 0.0 | 3.37 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.05 Other | | 0.1752 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 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 : 119042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119042 -1961.3812 -1961.3812 -4057.9764 937.96224 -45.771091 -13066.12 -1961.3812 0 119100 -1961.4276 -1961.4276 -43.210703 -240.61763 383.00736 -272.02183 -1961.4276 0 119200 -1961.4291 -1961.4291 47.461128 45.210284 48.788503 48.384596 -1961.4291 0 119300 -1961.4291 -1961.4291 24.454978 49.905322 24.47069 -1.0110791 -1961.4291 0 119400 -1961.4291 -1961.4291 0.069085271 0.25121746 -0.17629074 0.13232909 -1961.4291 0 119500 -1961.4291 -1961.4291 0.11205845 -0.044393559 0.064296746 0.31627217 -1961.4291 0 119600 -1961.4291 -1961.4291 -0.40986365 -0.41866375 -0.68684211 -0.1240851 -1961.4291 0 119700 -1961.4291 -1961.4291 0.063249037 0.30502744 0.16323323 -0.27851356 -1961.4291 0 119800 -1961.4291 -1961.4291 -0.017542062 -0.019567452 -0.0143138 -0.018744935 -1961.4291 0 119900 -1961.4291 -1961.4291 1.2860519e-07 -1.6132636e-05 -1.0635763e-05 2.7154215e-05 -1961.4291 0 120000 -1961.4291 -1961.4291 2.4758269e-07 2.7169255e-07 -1.9368581e-06 2.4079136e-06 -1961.4291 0 120049 -1961.4291 -1961.4291 3.2470017e-08 1.3754727e-07 -2.6482246e-07 2.2468525e-07 -1961.4291 0 Loop time of 2.00851 on 1 procs for 1007 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 = -1961.38123345 -1961.42913375 -1961.42913375 Force two-norm initial, final = 11.8776 3.38365e-10 Force max component initial, final = 11.3814 2.30607e-10 Final line search alpha, max atom move = 1 2.30607e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5415 | 1.5415 | 1.5415 | 0.0 | 76.75 Neigh | 0.17442 | 0.17442 | 0.17442 | 0.0 | 8.68 Comm | 0.097741 | 0.097741 | 0.097741 | 0.0 | 4.87 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.02 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.06 Other | | 0.1934 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 Neighbor list builds = 140 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 : 120049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120049 -1962.2122 -1962.2122 -4924.4754 922.3169 -36.588251 -15659.155 -1962.2122 0 120100 -1962.2801 -1962.2801 88.444586 -99.6859 369.91504 -4.8953829 -1962.2801 0 120200 -1962.2824 -1962.2824 -24.771319 -25.529211 -32.508418 -16.276327 -1962.2824 0 120300 -1962.2825 -1962.2825 32.291197 6.8587956 60.654688 29.360107 -1962.2825 0 120400 -1962.2825 -1962.2825 6.7704848 17.056149 -7.443311 10.698616 -1962.2825 0 120500 -1962.2825 -1962.2825 0.84262676 1.6848393 0.56432686 0.27871406 -1962.2825 0 120600 -1962.2825 -1962.2825 0.22589513 -0.15446248 0.43997134 0.39217652 -1962.2825 0 120700 -1962.2825 -1962.2825 0.079246701 0.33499428 -0.048742309 -0.048511868 -1962.2825 0 120781 -1962.2825 -1962.2825 0.088495692 0.57510882 0.099672334 -0.40929407 -1962.2825 0 Loop time of 1.76921 on 1 procs for 732 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 = -1962.2122178 -1962.28245308 -1962.28245308 Force two-norm initial, final = 14.2266 0.000642524 Force max component initial, final = 13.6355 0.000500558 Final line search alpha, max atom move = 1 0.000500558 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2656 | 1.2656 | 1.2656 | 0.0 | 71.54 Neigh | 0.29109 | 0.29109 | 0.29109 | 0.0 | 16.45 Comm | 0.055314 | 0.055314 | 0.055314 | 0.0 | 3.13 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.05 Other | | 0.1561 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 120781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120781 -1963.2098 -1963.2098 -5756.8368 877.87035 -12.036981 -18136.344 -1963.2098 0 120800 -1963.2916 -1963.2916 -369.88183 -142.68558 -829.88773 -137.07218 -1963.2916 0 120900 -1963.3061 -1963.3061 -126.47994 -204.72379 -159.89539 -14.820629 -1963.3061 0 121000 -1963.3064 -1963.3064 18.38389 19.290117 46.94747 -11.085917 -1963.3064 0 121100 -1963.3064 -1963.3064 1.8606 2.9686285 3.2724736 -0.65930214 -1963.3064 0 121200 -1963.3064 -1963.3064 2.7882681 -1.8592299 3.5137489 6.7102853 -1963.3064 0 121300 -1963.3064 -1963.3064 -0.2953864 0.44597408 -0.85309948 -0.47903379 -1963.3064 0 121400 -1963.3064 -1963.3064 0.23642673 0.18048473 0.22811888 0.30067658 -1963.3064 0 121500 -1963.3064 -1963.3064 0.00034086582 0.0026787916 -0.00092572875 -0.0007304654 -1963.3064 0 121600 -1963.3064 -1963.3064 -0.00012783142 -0.00013172993 -4.2916153e-05 -0.00020884816 -1963.3064 0 121700 -1963.3064 -1963.3064 1.4192276e-06 2.2030207e-06 4.9784306e-07 1.5568191e-06 -1963.3064 0 121756 -1963.3064 -1963.3064 5.2639982e-09 -2.899358e-08 8.4009366e-08 -3.9223792e-08 -1963.3064 0 Loop time of 1.93281 on 1 procs for 975 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 = -1963.2098126 -1963.30636764 -1963.30636764 Force two-norm initial, final = 16.4763 1.87326e-10 Force max component initial, final = 15.786 7.30916e-11 Final line search alpha, max atom move = 1 7.30916e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.412 | 1.412 | 1.412 | 0.0 | 73.05 Neigh | 0.25355 | 0.25355 | 0.25355 | 0.0 | 13.12 Comm | 0.069087 | 0.069087 | 0.069087 | 0.0 | 3.57 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.06 Other | | 0.1968 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 194 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 : 121756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121756 -1964.3797 -1964.3797 -6627.4513 608.95439 23.095073 -20514.403 -1964.3797 0 121800 -1964.4984 -1964.4984 1026.2068 1947.8646 1265.1958 -134.44002 -1964.4984 0 121900 -1964.5063 -1964.5063 137.77997 147.51008 250.18839 15.641446 -1964.5063 0 122000 -1964.5064 -1964.5064 -4.4003828 1.9916855 -2.8890769 -12.303757 -1964.5064 0 122100 -1964.5064 -1964.5064 -1.1377743 -7.5519346 -0.8755175 5.0141293 -1964.5064 0 122200 -1964.5064 -1964.5064 -1.0364204 -6.5963839 1.6704601 1.8166626 -1964.5064 0 122300 -1964.5064 -1964.5064 -1.7735794 -3.3884088 -0.65518123 -1.2771481 -1964.5064 0 122355 -1964.5064 -1964.5064 0.45988391 0.39585545 -0.24859973 1.232396 -1964.5064 0 Loop time of 2.39369 on 1 procs for 599 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 = -1964.37971313 -1964.5064396 -1964.5064396 Force two-norm initial, final = 18.6319 0.00118773 Force max component initial, final = 17.8474 0.00107219 Final line search alpha, max atom move = 1 0.00107219 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5787 | 1.5787 | 1.5787 | 0.0 | 65.95 Neigh | 0.54611 | 0.54611 | 0.54611 | 0.0 | 22.81 Comm | 0.092458 | 0.092458 | 0.092458 | 0.0 | 3.86 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.03 Other | | 0.1755 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 243 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 : 122355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122355 -1965.7231 -1965.7231 -7449.0875 173.04028 118.72913 -22639.032 -1965.7231 0 122400 -1965.8715 -1965.8715 -30.896059 -3744.5537 1697.0426 1954.8229 -1965.8715 0 122500 -1965.8805 -1965.8805 10.742808 27.958404 33.434354 -29.164334 -1965.8805 0 122600 -1965.8806 -1965.8806 2.3079139 10.504888 -5.926884 2.345738 -1965.8806 0 122700 -1965.8806 -1965.8806 10.729833 -44.670602 -4.7490998 81.609199 -1965.8806 0 122800 -1965.8806 -1965.8806 -1.8744584 -3.3261758 0.02682723 -2.3240266 -1965.8806 0 122900 -1965.8806 -1965.8806 0.2702019 -0.31449299 0.85990346 0.26519525 -1965.8806 0 123000 -1965.8806 -1965.8806 0.43821908 1.7383544 -0.41578796 -0.0079092316 -1965.8806 0 123100 -1965.8806 -1965.8806 -0.035331778 -0.1467117 -0.011604333 0.052320704 -1965.8806 0 123125 -1965.8806 -1965.8806 0.18538773 -0.0088059066 0.063302809 0.50166627 -1965.8806 0 Loop time of 2.98916 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 = -1965.72308431 -1965.88062645 -1965.88062645 Force two-norm initial, final = 20.5647 0.000466395 Force max component initial, final = 19.6852 0.000436222 Final line search alpha, max atom move = 1 0.000436222 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.14 | 2.14 | 2.14 | 0.0 | 71.59 Neigh | 0.51928 | 0.51928 | 0.51928 | 0.0 | 17.37 Comm | 0.08957 | 0.08957 | 0.08957 | 0.0 | 3.00 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.03 Other | | 0.2392 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 252 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 : 123125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123125 -1967.2233 -1967.2233 -8069.0671 -365.3318 374.05327 -24215.923 -1967.2233 0 123200 -1967.406 -1967.406 -308.11024 563.81042 -1949.6651 461.52399 -1967.406 0 123300 -1967.4083 -1967.4083 3.0639093 5.125567 3.8733478 0.1928131 -1967.4083 0 123400 -1967.4083 -1967.4083 11.113731 8.2176232 10.935945 14.187625 -1967.4083 0 123500 -1967.4083 -1967.4083 -2.3151264 -10.819399 -2.2914139 6.165434 -1967.4083 0 123600 -1967.4083 -1967.4083 0.025962542 -0.114839 -0.11053778 0.3032644 -1967.4083 0 123700 -1967.4083 -1967.4083 0.036038699 0.049669348 0.020298353 0.038148397 -1967.4083 0 123800 -1967.4083 -1967.4083 0.0012732103 0.0036680456 -0.0025032752 0.0026548605 -1967.4083 0 123900 -1967.4083 -1967.4083 1.0346585e-06 -3.5731809e-06 1.1519922e-05 -4.842766e-06 -1967.4083 0 124000 -1967.4083 -1967.4083 -2.484769e-07 -6.0136251e-07 -2.4476806e-07 1.0069987e-07 -1967.4083 0 124011 -1967.4083 -1967.4083 2.8712084e-07 1.88599e-08 1.5267323e-07 6.898294e-07 -1967.4083 0 Loop time of 3.32857 on 1 procs for 886 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 = -1967.2232809 -1967.40832125 -1967.40832125 Force two-norm initial, final = 22.0185 6.276e-10 Force max component initial, final = 21.0439 5.99498e-10 Final line search alpha, max atom move = 1 5.99498e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5266 | 2.5266 | 2.5266 | 0.0 | 75.91 Neigh | 0.46579 | 0.46579 | 0.46579 | 0.0 | 13.99 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 3.23 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.03 Other | | 0.2274 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 124011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124011 -1968.8389 -1968.8389 -8478.2657 -1200.5313 746.5839 -24980.85 -1968.8389 0 124100 -1969.0398 -1969.0398 -1048.4553 -883.12217 -888.76554 -1373.4782 -1969.0398 0 124200 -1969.0411 -1969.0411 -18.107985 -12.919587 -10.808099 -30.596268 -1969.0411 0 124300 -1969.0411 -1969.0411 14.759755 15.124589 18.464171 10.690506 -1969.0411 0 124400 -1969.0411 -1969.0411 -2.2679656 -8.5063873 -1.7078599 3.4103503 -1969.0411 0 124500 -1969.0411 -1969.0411 -5.5216704 -9.2945267 -1.1161169 -6.1543676 -1969.0411 0 124600 -1969.0411 -1969.0411 -0.30067504 -0.35002903 -1.0046997 0.45270361 -1969.0411 0 124700 -1969.0411 -1969.0411 0.077941395 0.22130802 -0.1606657 0.17318186 -1969.0411 0 124800 -1969.0411 -1969.0411 7.154907e-05 0.010952639 -0.012950224 0.0022122319 -1969.0411 0 124900 -1969.0411 -1969.0411 -8.906046e-06 -6.3853848e-05 3.6039069e-05 1.096641e-06 -1969.0411 0 125000 -1969.0411 -1969.0411 4.9594947e-08 1.20775e-08 -7.1905903e-08 2.0861324e-07 -1969.0411 0 Loop time of 3.79286 on 1 procs for 989 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 = -1968.83886962 -1969.04114306 -1969.04114306 Force two-norm initial, final = 22.7621 2.50598e-10 Force max component initial, final = 21.6951 1.81188e-10 Final line search alpha, max atom move = 1 1.81188e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7609 | 2.7609 | 2.7609 | 0.0 | 72.79 Neigh | 0.56126 | 0.56126 | 0.56126 | 0.0 | 14.80 Comm | 0.1412 | 0.1412 | 0.1412 | 0.0 | 3.72 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.55 Other | | 0.3085 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 244 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 : 125000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125000 -1970.4871 -1970.4871 -8455.3625 -2281.5723 1338.643 -24423.158 -1970.4871 0 125100 -1970.6816 -1970.6816 -139.27154 1263.7988 -263.9584 -1417.655 -1970.6816 0 125200 -1970.6832 -1970.6832 -20.523382 -125.39253 -15.202653 79.02504 -1970.6832 0 125300 -1970.6832 -1970.6832 -0.49056433 -13.809563 -7.2223489 19.560219 -1970.6832 0 125400 -1970.6832 -1970.6832 1.9283421 -3.7193435 12.835663 -3.3312933 -1970.6832 0 125500 -1970.6832 -1970.6832 0.22006389 3.6464043 -4.2961702 1.3099576 -1970.6832 0 125600 -1970.6832 -1970.6832 -1.3329173 -2.7634012 -2.0578617 0.82251108 -1970.6832 0 125700 -1970.6832 -1970.6832 0.046423775 0.65828748 -0.042384358 -0.4766318 -1970.6832 0 125800 -1970.6832 -1970.6832 0.039867488 0.039059425 0.063947709 0.01659533 -1970.6832 0 125900 -1970.6832 -1970.6832 0.037479461 -0.0028837616 0.028406805 0.086915339 -1970.6832 0 126000 -1970.6832 -1970.6832 0.0050264728 0.007138884 0.00063509488 0.0073054394 -1970.6832 0 126100 -1970.6832 -1970.6832 -0.010416352 -0.011350249 -0.010793768 -0.0091050386 -1970.6832 0 126200 -1970.6832 -1970.6832 1.243619e-06 2.1856324e-07 -3.9476936e-07 3.9070632e-06 -1970.6832 0 126243 -1970.6832 -1970.6832 3.0971967e-07 3.0612219e-07 5.4121665e-07 8.1820165e-08 -1970.6832 0 Loop time of 4.73606 on 1 procs for 1243 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 = -1970.48705684 -1970.68323785 -1970.68323785 Force two-norm initial, final = 22.3617 6.37045e-10 Force max component initial, final = 21.1973 4.69452e-10 Final line search alpha, max atom move = 1 4.69452e-10 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4011 | 3.4011 | 3.4011 | 0.0 | 71.81 Neigh | 0.6538 | 0.6538 | 0.6538 | 0.0 | 13.80 Comm | 0.18229 | 0.18229 | 0.18229 | 0.0 | 3.85 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.03 Other | | 0.4971 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 281 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 : 126243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126243 -1972.0231 -1972.0231 -7910.5251 -3611.1508 2133.899 -22254.324 -1972.0231 0 126300 -1972.1796 -1972.1796 -759.51879 -471.80025 -1526.0394 -280.71673 -1972.1796 0 126400 -1972.1843 -1972.1843 -46.319111 -28.013167 -89.431462 -21.512704 -1972.1843 0 126500 -1972.1844 -1972.1844 -88.202291 -91.103354 -49.561262 -123.94226 -1972.1844 0 126600 -1972.1844 -1972.1844 -1.2029359 -0.10009235 -2.4388861 -1.0698293 -1972.1844 0 126700 -1972.1844 -1972.1844 -2.2483303 -3.7599611 1.0955909 -4.0806208 -1972.1844 0 126800 -1972.1844 -1972.1844 -0.055506874 -0.11927002 0.015071667 -0.062322271 -1972.1844 0 126900 -1972.1844 -1972.1844 -0.057240374 -0.043136515 -0.013482155 -0.11510245 -1972.1844 0 126922 -1972.1844 -1972.1844 -0.014044047 -0.0095461005 0.0027447416 -0.035330782 -1972.1844 0 Loop time of 2.74374 on 1 procs for 679 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 = -1972.02307713 -1972.18437511 -1972.18437511 Force two-norm initial, final = 20.5875 4.46833e-05 Force max component initial, final = 19.3034 3.06496e-05 Final line search alpha, max atom move = 1 3.06496e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7941 | 1.7941 | 1.7941 | 0.0 | 65.39 Neigh | 0.58813 | 0.58813 | 0.58813 | 0.0 | 21.44 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 5.29 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.03 Other | | 0.2155 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 254 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 : 126922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126922 -1973.2584 -1973.2584 -6243.1628 -4861.5388 3352.9113 -17220.861 -1973.2584 0 127000 -1973.3537 -1973.3537 -389.89217 -289.90325 -422.26758 -457.50567 -1973.3537 0 127100 -1973.3557 -1973.3557 -6.5902259 1.2909892 -5.4832323 -15.578435 -1973.3557 0 127200 -1973.3557 -1973.3557 -3.1187286 21.496895 53.425399 -84.27848 -1973.3557 0 127300 -1973.3558 -1973.3558 18.213565 1.6203553 -4.4403704 57.46071 -1973.3558 0 127400 -1973.3558 -1973.3558 -1.8722455 2.4279215 -5.9472072 -2.0974509 -1973.3558 0 127500 -1973.3558 -1973.3558 1.2581852 1.3448668 1.3005026 1.1291862 -1973.3558 0 127600 -1973.3558 -1973.3558 -0.39939623 -0.26353971 -0.42979263 -0.50485636 -1973.3558 0 127700 -1973.3558 -1973.3558 -0.00068964002 0.04685666 0.0017981733 -0.050723754 -1973.3558 0 127796 -1973.3558 -1973.3558 -0.00067348803 0.01040493 -0.014445855 0.0020204607 -1973.3558 0 Loop time of 3.23087 on 1 procs for 874 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 = -1973.25839153 -1973.35575449 -1973.35575449 Force two-norm initial, final = 16.5164 1.58262e-05 Force max component initial, final = 14.9295 1.25169e-05 Final line search alpha, max atom move = 1 1.25169e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.127 | 2.127 | 2.127 | 0.0 | 65.83 Neigh | 0.66748 | 0.66748 | 0.66748 | 0.0 | 20.66 Comm | 0.18644 | 0.18644 | 0.18644 | 0.0 | 5.77 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.03 Other | | 0.2488 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 266 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 : 127796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127796 -1974.0048 -1974.0048 -3894.7741 -6104.5533 4629.0925 -10208.861 -1974.0048 0 127800 -1974.0235 -1974.0235 -936.4281 1796.4834 5971.6489 -10577.417 -1974.0235 0 127900 -1974.0381 -1974.0381 19.571514 10.330788 0.079153311 48.304602 -1974.0381 0 128000 -1974.0386 -1974.0386 5.9386933 -3.2140133 2.2699374 18.760156 -1974.0386 0 128100 -1974.0386 -1974.0386 -20.869817 -13.139548 -18.26839 -31.201513 -1974.0386 0 128200 -1974.0386 -1974.0386 -5.7017007 -1.3460309 -3.8324845 -11.926587 -1974.0386 0 128300 -1974.0386 -1974.0386 0.10038603 -0.76281761 -1.8624299 2.9264056 -1974.0386 0 128400 -1974.0386 -1974.0386 0.089676802 -0.036164059 0.14666545 0.15852901 -1974.0386 0 128500 -1974.0386 -1974.0386 0.013412069 0.16725449 -0.16017033 0.033152051 -1974.0386 0 128506 -1974.0386 -1974.0386 0.0093822657 -0.05894667 0.058458455 0.028635012 -1974.0386 0 Loop time of 2.48311 on 1 procs for 710 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.00481469 -1974.03856991 -1974.03856991 Force two-norm initial, final = 11.435 7.99543e-05 Force max component initial, final = 8.84704 5.10807e-05 Final line search alpha, max atom move = 1 5.10807e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.801 | 1.801 | 1.801 | 0.0 | 72.53 Neigh | 0.36156 | 0.36156 | 0.36156 | 0.0 | 14.56 Comm | 0.07619 | 0.07619 | 0.07619 | 0.0 | 3.07 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.016904 | 0.016904 | 0.016904 | 0.0 | 0.68 Other | | 0.2272 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 128506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128506 -1974.1796 -1974.1796 -809.25602 -6170.8474 5849.8152 -2106.7359 -1974.1796 0 128600 -1974.1823 -1974.1823 -15.909052 -22.307023 -24.975351 -0.44478266 -1974.1823 0 128700 -1974.1823 -1974.1823 2.0165377 -4.6818932 2.9223725 7.8091336 -1974.1823 0 128800 -1974.1823 -1974.1823 1.15683 -2.5514808 4.543926 1.4780447 -1974.1823 0 128900 -1974.1823 -1974.1823 1.5842003 0.9842884 1.7874343 1.9808783 -1974.1823 0 129000 -1974.1823 -1974.1823 0.45552817 0.26425519 0.50995135 0.59237795 -1974.1823 0 129100 -1974.1823 -1974.1823 0.31284843 0.63843041 0.14725122 0.15286365 -1974.1823 0 129200 -1974.1823 -1974.1823 -0.019801083 0.049766568 0.068677966 -0.17784778 -1974.1823 0 129300 -1974.1823 -1974.1823 -0.01035337 -0.14489854 0.036821324 0.077017108 -1974.1823 0 129377 -1974.1823 -1974.1823 0.0053216499 -0.003456511 0.02511315 -0.0056916889 -1974.1823 0 Loop time of 2.94889 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 = -1974.17962511 -1974.1823393 -1974.1823393 Force two-norm initial, final = 7.61444 2.28397e-05 Force max component initial, final = 5.34647 2.17516e-05 Final line search alpha, max atom move = 1 2.17516e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.306 | 2.306 | 2.306 | 0.0 | 78.20 Neigh | 0.32897 | 0.32897 | 0.32897 | 0.0 | 11.16 Comm | 0.087601 | 0.087601 | 0.087601 | 0.0 | 2.97 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.03 Other | | 0.2251 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129377 -1973.7928 -1973.7928 2223.1058 421.33021 337.98327 5910.0038 -1973.7928 0 129400 -1973.8022 -1973.8022 146.48039 -491.75184 -162.94753 1094.1405 -1973.8022 0 129500 -1973.8032 -1973.8032 105.06225 -6.0481572 -60.642547 381.87747 -1973.8032 0 129600 -1973.8032 -1973.8032 4.0128192 2.1707012 2.2076763 7.6600801 -1973.8032 0 129700 -1973.8032 -1973.8032 -3.5559681 -2.5956064 -3.9674219 -4.1048761 -1973.8032 0 129800 -1973.8032 -1973.8032 -0.033353015 -0.046850276 0.092160713 -0.14536948 -1973.8032 0 129900 -1973.8032 -1973.8032 -0.025215506 -0.019257128 -0.026982072 -0.029407318 -1973.8032 0 130000 -1973.8032 -1973.8032 -0.00013257211 0.00010015409 0.00010924846 -0.00060711889 -1973.8032 0 130100 -1973.8032 -1973.8032 -4.6411189e-06 -6.531458e-06 -5.5900269e-06 -1.8018718e-06 -1973.8032 0 130199 -1973.8032 -1973.8032 4.3898679e-07 4.7410864e-07 2.3023063e-07 6.1262109e-07 -1973.8032 0 Loop time of 2.83881 on 1 procs for 822 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 = -1973.79282832 -1973.80324174 -1973.80324174 Force two-norm initial, final = 5.42199 7.08939e-10 Force max component initial, final = 5.12025 5.30735e-10 Final line search alpha, max atom move = 1 5.30735e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1588 | 2.1588 | 2.1588 | 0.0 | 76.05 Neigh | 0.31027 | 0.31027 | 0.31027 | 0.0 | 10.93 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 3.74 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.03 Other | | 0.2625 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 158 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 : 130199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130199 -1973.4039 -1973.4039 2314.9236 -5503.7794 6221.4516 6227.0987 -1973.4039 0 130200 -1973.4056 -1973.4056 -2557.1734 -2997.1223 -1635.4475 -3038.9504 -1973.4056 0 130300 -1973.4163 -1973.4163 -68.923056 -71.86255 -54.922377 -79.984242 -1973.4163 0 130400 -1973.4164 -1973.4164 -10.756862 -8.2970363 -0.47322814 -23.500322 -1973.4164 0 130500 -1973.4164 -1973.4164 1.1209758 1.1734747 0.40656728 1.7828854 -1973.4164 0 130600 -1973.4164 -1973.4164 0.070967272 -0.24083407 0.47019919 -0.016463303 -1973.4164 0 130700 -1973.4164 -1973.4164 0.068246824 0.053853103 -0.15436248 0.30524985 -1973.4164 0 130800 -1973.4164 -1973.4164 0.016188921 -0.030871967 0.029459161 0.049979568 -1973.4164 0 130830 -1973.4164 -1973.4164 0.0045509327 -0.0065159309 0.0018434702 0.018325259 -1973.4164 0 Loop time of 2.15318 on 1 procs for 631 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 = -1973.40394414 -1973.41643218 -1973.41643218 Force two-norm initial, final = 9.17293 1.86094e-05 Force max component initial, final = 5.39561 1.58777e-05 Final line search alpha, max atom move = 1 1.58777e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.616 | 1.616 | 1.616 | 0.0 | 75.05 Neigh | 0.23073 | 0.23073 | 0.23073 | 0.0 | 10.72 Comm | 0.099703 | 0.099703 | 0.099703 | 0.0 | 4.63 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.03 Other | | 0.2059 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 126 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 : 130830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130830 -1972.7541 -1972.7541 3913.0746 -4839.6428 6105.6338 10473.233 -1972.7541 0 130900 -1972.7841 -1972.7841 -551.12596 -882.51232 -377.69984 -393.16571 -1972.7841 0 131000 -1972.7852 -1972.7852 92.949016 153.67932 105.80331 19.36442 -1972.7852 0 131100 -1972.7853 -1972.7853 -2.9502457 -5.9678877 3.0446982 -5.9275474 -1972.7853 0 131200 -1972.7853 -1972.7853 -1.996053 6.4574263 -5.6354511 -6.8101342 -1972.7853 0 131300 -1972.7853 -1972.7853 -0.40061983 -1.1200542 -1.299041 1.2172357 -1972.7853 0 131400 -1972.7853 -1972.7853 0.034653563 -0.16290951 0.10441141 0.16245878 -1972.7853 0 131500 -1972.7853 -1972.7853 0.16882615 0.24476047 0.12379235 0.13792563 -1972.7853 0 131600 -1972.7853 -1972.7853 -9.3104076e-06 -1.0321206e-05 -1.7077147e-06 -1.5902302e-05 -1972.7853 0 131604 -1972.7853 -1972.7853 -0.00016614004 -4.4758673e-05 -9.1372195e-05 -0.00036228926 -1972.7853 0 Loop time of 2.85803 on 1 procs for 774 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 = -1972.75405898 -1972.78526583 -1972.78526583 Force two-norm initial, final = 11.695 3.26409e-07 Force max component initial, final = 9.07591 3.13936e-07 Final line search alpha, max atom move = 1 3.13936e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1162 | 2.1162 | 2.1162 | 0.0 | 74.04 Neigh | 0.42891 | 0.42891 | 0.42891 | 0.0 | 15.01 Comm | 0.096897 | 0.096897 | 0.096897 | 0.0 | 3.39 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.03 Other | | 0.2149 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60274 ave 60274 max 60274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60274 Ave neighs/atom = 519.603 Neighbor list builds = 229 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 : 131604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131604 -1972.0307 -1972.0307 4464.8295 -4015.0685 5392.0946 12017.462 -1972.0307 0 131700 -1972.0702 -1972.0702 238.80157 534.32689 346.17418 -164.09636 -1972.0702 0 131800 -1972.0704 -1972.0704 -4.4152294 -2.5204289 -2.0192516 -8.7060078 -1972.0704 0 131900 -1972.0704 -1972.0704 -0.28632797 0.30349181 -0.27005373 -0.89242199 -1972.0704 0 132000 -1972.0704 -1972.0704 -1.4088272 -2.0478103 -2.3550089 0.17633772 -1972.0704 0 132100 -1972.0704 -1972.0704 0.60887009 0.71925866 0.18386118 0.92349044 -1972.0704 0 132200 -1972.0704 -1972.0704 -0.0068593484 -0.032167327 0.013286714 -0.0016974321 -1972.0704 0 132300 -1972.0704 -1972.0704 -0.039240974 -0.12117155 -0.0031292041 0.0065778285 -1972.0704 0 132378 -1972.0704 -1972.0704 -1.3908342e-05 -9.9676062e-06 -1.3068185e-05 -1.8689234e-05 -1972.0704 0 Loop time of 2.67575 on 1 procs for 774 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 = -1972.03074928 -1972.07036407 -1972.07036407 Force two-norm initial, final = 12.4063 4.09625e-08 Force max component initial, final = 10.4163 1.61983e-08 Final line search alpha, max atom move = 1 1.61983e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0001 | 2.0001 | 2.0001 | 0.0 | 74.75 Neigh | 0.3564 | 0.3564 | 0.3564 | 0.0 | 13.32 Comm | 0.09113 | 0.09113 | 0.09113 | 0.0 | 3.41 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.03 Other | | 0.227 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 Neighbor list builds = 153 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 : 132378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132378 -1971.35 -1971.35 4237.4199 -3315.0332 4508.1559 11519.137 -1971.35 0 132400 -1971.3827 -1971.3827 -146.9103 -445.28233 837.50014 -832.94871 -1971.3827 0 132500 -1971.386 -1971.386 -5.0987481 62.210147 -18.163346 -59.343046 -1971.386 0 132600 -1971.3861 -1971.3861 -36.816063 7.312352 -19.15604 -98.6045 -1971.3861 0 132700 -1971.3861 -1971.3861 0.79754408 2.2335648 0.30810591 -0.14903852 -1971.3861 0 132800 -1971.3861 -1971.3861 1.5368236 -2.1296225 -0.24342859 6.9835217 -1971.3861 0 132900 -1971.3861 -1971.3861 -0.083644565 -0.15487215 0.16268085 -0.25874239 -1971.3861 0 133000 -1971.3861 -1971.3861 -0.034906264 -0.095026006 0.089299665 -0.09899245 -1971.3861 0 133100 -1971.3861 -1971.3861 -0.025708213 -0.31693411 -0.36212536 0.60193483 -1971.3861 0 133200 -1971.3861 -1971.3861 0.017465513 -0.014518529 0.04481847 0.022096597 -1971.3861 0 133300 -1971.3861 -1971.3861 -0.016641523 -0.022270181 -0.0067410082 -0.020913379 -1971.3861 0 133400 -1971.3861 -1971.3861 -0.0055723805 0.028032566 0.028871223 -0.07362093 -1971.3861 0 133500 -1971.3861 -1971.3861 -0.00059382405 -0.00066190925 -0.00057133852 -0.00054822437 -1971.3861 0 133600 -1971.3861 -1971.3861 -1.542576e-06 -1.814368e-06 -1.413e-06 -1.4003599e-06 -1971.3861 0 133660 -1971.3861 -1971.3861 2.1506488e-07 3.8762986e-07 2.028741e-07 5.4690692e-08 -1971.3861 0 Loop time of 4.31933 on 1 procs for 1282 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 = -1971.34998572 -1971.38613732 -1971.38613732 Force two-norm initial, final = 11.5657 3.9253e-10 Force max component initial, final = 9.98685 3.36187e-10 Final line search alpha, max atom move = 1 3.36187e-10 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2968 | 3.2968 | 3.2968 | 0.0 | 76.33 Neigh | 0.41792 | 0.41792 | 0.41792 | 0.0 | 9.68 Comm | 0.18682 | 0.18682 | 0.18682 | 0.0 | 4.33 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.03 Other | | 0.416 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 Neighbor list builds = 202 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 : 133660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133660 -1970.7774 -1970.7774 3642.0722 -2466.7746 3608.6647 9784.3264 -1970.7774 0 133700 -1970.8021 -1970.8021 -281.9151 -48.818141 -503.96167 -292.9655 -1970.8021 0 133800 -1970.8036 -1970.8036 -19.541375 -10.878221 -23.882743 -23.863162 -1970.8036 0 133900 -1970.8036 -1970.8036 -0.78370311 -6.0039149 -0.59739044 4.250196 -1970.8036 0 134000 -1970.8036 -1970.8036 -0.15121736 4.3451534 7.7312266 -12.530032 -1970.8036 0 134100 -1970.8036 -1970.8036 -2.5633807 0.96592059 -0.39092615 -8.2651367 -1970.8036 0 134200 -1970.8036 -1970.8036 -1.2906618 -2.5724264 -0.60113589 -0.69842313 -1970.8036 0 134300 -1970.8036 -1970.8036 -0.15617934 -0.4301422 -0.0047786561 -0.033617163 -1970.8036 0 134400 -1970.8036 -1970.8036 -0.057686168 -0.2218737 0.038750503 0.010064695 -1970.8036 0 134500 -1970.8036 -1970.8036 0.00027103405 -0.0006632692 0.00096312603 0.00051324533 -1970.8036 0 134600 -1970.8036 -1970.8036 1.3270563e-05 -3.6874676e-05 -2.6244221e-06 7.9310786e-05 -1970.8036 0 134681 -1970.8036 -1970.8036 3.9629477e-07 -6.6421765e-07 1.3539464e-06 4.9915561e-07 -1970.8036 0 Loop time of 3.60124 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 = -1970.77737907 -1970.80364784 -1970.80364784 Force two-norm initial, final = 9.69123 2.89232e-09 Force max component initial, final = 8.48483 1.17432e-09 Final line search alpha, max atom move = 1 1.17432e-09 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7004 | 2.7004 | 2.7004 | 0.0 | 74.99 Neigh | 0.42 | 0.42 | 0.42 | 0.0 | 11.66 Comm | 0.12491 | 0.12491 | 0.12491 | 0.0 | 3.47 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0045984 | 0.0045984 | 0.0045984 | 0.0 | 0.13 Other | | 0.3511 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 210 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 : 134681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134681 -1970.3471 -1970.3471 2697.798 -1762.2124 2506.9726 7348.6338 -1970.3471 0 134700 -1970.3606 -1970.3606 -935.69479 -1734.7187 -262.80954 -809.55612 -1970.3606 0 134800 -1970.362 -1970.362 -28.031396 -178.01887 257.06582 -163.14115 -1970.362 0 134900 -1970.3621 -1970.3621 -71.178696 -31.038802 -61.077977 -121.41931 -1970.3621 0 135000 -1970.3621 -1970.3621 -1.8476332 -3.2650847 -4.3951152 2.1173003 -1970.3621 0 135100 -1970.3621 -1970.3621 1.1265651 -2.4857409 0.53130708 5.3341291 -1970.3621 0 135200 -1970.3621 -1970.3621 -0.49766439 -2.9974812 3.4342888 -1.9298008 -1970.3621 0 135300 -1970.3621 -1970.3621 -0.016232584 -0.28813363 -0.15383169 0.39326757 -1970.3621 0 135400 -1970.3621 -1970.3621 0.00026701856 0.057191355 -0.048110927 -0.0082793724 -1970.3621 0 135500 -1970.3621 -1970.3621 2.0467868e-07 1.4335099e-06 -3.2277717e-06 2.4082978e-06 -1970.3621 0 135600 -1970.3621 -1970.3621 -1.4066579e-08 -1.9464137e-09 -2.9538397e-08 -1.0714926e-08 -1970.3621 0 135615 -1970.3621 -1970.3621 1.2068254e-07 1.6294265e-07 -1.1125466e-07 3.1035964e-07 -1970.3621 0 Loop time of 3.31752 on 1 procs for 934 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 = -1970.347107 -1970.36212674 -1970.36212674 Force two-norm initial, final = 7.2085 3.20154e-10 Force max component initial, final = 6.37397 2.6919e-10 Final line search alpha, max atom move = 1 2.6919e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3818 | 2.3818 | 2.3818 | 0.0 | 71.79 Neigh | 0.44375 | 0.44375 | 0.44375 | 0.0 | 13.38 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 4.53 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.03 Other | | 0.3405 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 135615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135615 -1970.0773 -1970.0773 1661.4413 -1121.6311 1491.0904 4614.8648 -1970.0773 0 135700 -1970.0832 -1970.0832 -133.8895 -2.644501 -242.02256 -157.00143 -1970.0832 0 135800 -1970.0833 -1970.0833 8.1623225 6.9916853 -1.3059908 18.801273 -1970.0833 0 135900 -1970.0833 -1970.0833 -5.1660384 -2.4920955 -14.209891 1.2038714 -1970.0833 0 136000 -1970.0833 -1970.0833 0.46112215 0.58871932 0.12627072 0.66837642 -1970.0833 0 136100 -1970.0833 -1970.0833 0.050383404 0.078727539 0.048130426 0.024292246 -1970.0833 0 136200 -1970.0833 -1970.0833 0.0040141538 0.0011085684 0.0068133225 0.0041205704 -1970.0833 0 136300 -1970.0833 -1970.0833 0.0019428467 0.0056116743 -0.0098118799 0.010028746 -1970.0833 0 136400 -1970.0833 -1970.0833 1.9718226e-06 4.7390829e-06 -3.8170063e-06 4.9933912e-06 -1970.0833 0 136500 -1970.0833 -1970.0833 8.6908121e-09 -7.0119849e-08 4.1449814e-08 5.4742471e-08 -1970.0833 0 136546 -1970.0833 -1970.0833 1.8203963e-08 3.4868695e-08 1.8612274e-08 1.1309202e-09 -1970.0833 0 Loop time of 3.1291 on 1 procs for 931 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 = -1970.07727923 -1970.0832863 -1970.0832863 Force two-norm initial, final = 4.50868 3.99923e-11 Force max component initial, final = 4.00343 3.02528e-11 Final line search alpha, max atom move = 1 3.02528e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3565 | 2.3565 | 2.3565 | 0.0 | 75.31 Neigh | 0.27093 | 0.27093 | 0.27093 | 0.0 | 8.66 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 4.05 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.03 Other | | 0.3737 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 136546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136546 -1969.9766 -1969.9766 741.34845 -375.17427 730.09492 1869.1247 -1969.9766 0 136600 -1969.9775 -1969.9775 43.498374 -19.133821 91.144062 58.48488 -1969.9775 0 136700 -1969.9775 -1969.9775 -1.1169183 -1.3068187 -1.0739054 -0.97003087 -1969.9775 0 136800 -1969.9775 -1969.9775 -3.20861 -4.691738 1.3962876 -6.3303797 -1969.9775 0 136900 -1969.9775 -1969.9775 0.00094560425 0.014464231 -0.015210272 0.0035828539 -1969.9775 0 136978 -1969.9775 -1969.9775 -0.006629177 -0.0070635714 -0.0070751734 -0.0057487864 -1969.9775 0 Loop time of 1.47215 on 1 procs for 432 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 = -1969.97656109 -1969.97750238 -1969.97750238 Force two-norm initial, final = 1.84118 1.11989e-05 Force max component initial, final = 1.62164 6.13861e-06 Final line search alpha, max atom move = 1 6.13861e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 81.10 Neigh | 0.15436 | 0.15436 | 0.15436 | 0.0 | 10.49 Comm | 0.039941 | 0.039941 | 0.039941 | 0.0 | 2.71 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.03 Other | | 0.08334 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136978 -1970.0458 -1970.0458 -431.15751 178.41205 -370.36888 -1101.5157 -1970.0458 0 137000 -1970.0461 -1970.0461 -168.75418 -135.52058 -163.07921 -207.66276 -1970.0461 0 137100 -1970.0461 -1970.0461 2.0679604 2.9651789 0.68858305 2.5501192 -1970.0461 0 137200 -1970.0461 -1970.0461 0.84484737 3.9149981 0.78053276 -2.1609887 -1970.0461 0 137300 -1970.0461 -1970.0461 0.0021462356 0.0054444905 0.0023265412 -0.0013323248 -1970.0461 0 137400 -1970.0461 -1970.0461 -2.9248056e-06 -2.113815e-05 1.0547685e-05 1.8160483e-06 -1970.0461 0 137443 -1970.0461 -1970.0461 7.5659944e-08 -2.3992046e-08 1.0488972e-07 1.4608216e-07 -1970.0461 0 Loop time of 1.6214 on 1 procs for 465 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 = -1970.0458019 -1970.04613754 -1970.04613754 Force two-norm initial, final = 1.06265 2.9728e-10 Force max component initial, final = 0.955713 1.26746e-10 Final line search alpha, max atom move = 1 1.26746e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2231 | 1.2231 | 1.2231 | 0.0 | 75.44 Neigh | 0.23457 | 0.23457 | 0.23457 | 0.0 | 14.47 Comm | 0.046313 | 0.046313 | 0.046313 | 0.0 | 2.86 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.03 Other | | 0.1167 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 92 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 : 137443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137443 -1970.2842 -1970.2842 -1439.251 869.21088 -1288.3794 -3898.5844 -1970.2842 0 137500 -1970.2884 -1970.2884 96.088726 97.637762 150.31002 40.318396 -1970.2884 0 137600 -1970.2885 -1970.2885 -11.262942 14.620696 -17.282559 -31.126963 -1970.2885 0 137700 -1970.2885 -1970.2885 1.6379 1.9114439 -0.10541495 3.107671 -1970.2885 0 137800 -1970.2885 -1970.2885 -0.00088801119 -0.021144041 0.04677081 -0.028290803 -1970.2885 0 137900 -1970.2885 -1970.2885 -0.0099714052 0.00023943399 0.032268415 -0.062422065 -1970.2885 0 138000 -1970.2885 -1970.2885 0.0039089603 0.012356607 -0.0055591596 0.0049294331 -1970.2885 0 138100 -1970.2885 -1970.2885 0.010531742 -0.010933494 0.050109304 -0.0075805825 -1970.2885 0 138200 -1970.2885 -1970.2885 -0.0017730065 -0.0030511582 0.0010787974 -0.0033466587 -1970.2885 0 138300 -1970.2885 -1970.2885 -5.991105e-05 -0.0001315869 1.7377742e-05 -6.552399e-05 -1970.2885 0 138400 -1970.2885 -1970.2885 -1.6238529e-06 1.9500376e-05 6.2853946e-06 -3.0657329e-05 -1970.2885 0 138490 -1970.2885 -1970.2885 -2.7349483e-08 1.9183274e-07 -2.869495e-07 1.3068308e-08 -1970.2885 0 Loop time of 3.36558 on 1 procs for 1047 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 = -1970.28417734 -1970.28849491 -1970.28849491 Force two-norm initial, final = 3.79355 3.42745e-10 Force max component initial, final = 3.38246 2.48941e-10 Final line search alpha, max atom move = 1 2.48941e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6827 | 2.6827 | 2.6827 | 0.0 | 79.71 Neigh | 0.2329 | 0.2329 | 0.2329 | 0.0 | 6.92 Comm | 0.12276 | 0.12276 | 0.12276 | 0.0 | 3.65 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.03 Other | | 0.3259 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 138490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138490 -1970.6846 -1970.6846 -2279.2015 1654.9074 -2159.9938 -6332.518 -1970.6846 0 138500 -1970.6943 -1970.6943 -1001.5016 -419.66466 -2650.5796 65.739598 -1970.6943 0 138600 -1970.6965 -1970.6965 61.469394 123.23872 -48.977594 110.14706 -1970.6965 0 138700 -1970.6966 -1970.6966 4.2622958 25.536157 -14.402317 1.6530478 -1970.6966 0 138800 -1970.6966 -1970.6966 1.0256863 5.4063137 -4.5111106 2.1818558 -1970.6966 0 138900 -1970.6966 -1970.6966 0.091911359 5.8911301 0.96344959 -6.5788456 -1970.6966 0 139000 -1970.6966 -1970.6966 -0.61065043 3.2526958 -2.7295658 -2.3550813 -1970.6966 0 139100 -1970.6966 -1970.6966 -0.071418104 -0.16232646 -0.0097353234 -0.042192529 -1970.6966 0 139200 -1970.6966 -1970.6966 -0.0054061052 0.0037887231 -0.012474388 -0.0075326511 -1970.6966 0 139300 -1970.6966 -1970.6966 0.0010208295 0.03917629 -0.043775913 0.0076621117 -1970.6966 0 139400 -1970.6966 -1970.6966 -0.0021286028 0.00032484132 0.0011710451 -0.007881695 -1970.6966 0 139500 -1970.6966 -1970.6966 -9.8428571e-06 1.0951518e-05 -3.7371598e-05 -3.1084916e-06 -1970.6966 0 139600 -1970.6966 -1970.6966 7.1136327e-07 9.0312875e-06 -7.8128068e-06 9.1560915e-07 -1970.6966 0 139640 -1970.6966 -1970.6966 -3.0834975e-08 -3.8092124e-08 -8.3398999e-08 2.8986198e-08 -1970.6966 0 Loop time of 3.86698 on 1 procs for 1150 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 = -1970.68460017 -1970.69659003 -1970.69659003 Force two-norm initial, final = 6.23626 1.26284e-10 Force max component initial, final = 5.49367 7.23428e-11 Final line search alpha, max atom move = 1 7.23428e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9023 | 2.9023 | 2.9023 | 0.0 | 75.05 Neigh | 0.35787 | 0.35787 | 0.35787 | 0.0 | 9.25 Comm | 0.17655 | 0.17655 | 0.17655 | 0.0 | 4.57 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.03 Other | | 0.4287 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 139640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139640 -1971.2309 -1971.2309 -3191.0429 2107.89 -3072.3661 -8608.6526 -1971.2309 0 139700 -1971.2526 -1971.2526 -399.21807 151.98098 -1027.4825 -322.15269 -1971.2526 0 139800 -1971.2532 -1971.2532 -12.123235 -0.71665313 -23.181147 -12.471904 -1971.2532 0 139900 -1971.2532 -1971.2532 -3.4692343 0.93219206 -5.6303884 -5.7095065 -1971.2532 0 140000 -1971.2532 -1971.2532 2.3600439 3.9031832 0.64783466 2.5291138 -1971.2532 0 140100 -1971.2532 -1971.2532 0.1933654 0.19413879 1.9296402 -1.5436828 -1971.2532 0 140200 -1971.2532 -1971.2532 0.40475382 0.44275829 0.25309385 0.51840934 -1971.2532 0 140300 -1971.2532 -1971.2532 0.0083005133 0.0025153232 0.016373323 0.0060128938 -1971.2532 0 140400 -1971.2532 -1971.2532 0.0019423246 0.0015497486 0.001807004 0.0024702213 -1971.2532 0 140500 -1971.2532 -1971.2532 1.3964258e-05 1.132841e-05 1.5721353e-05 1.484301e-05 -1971.2532 0 140511 -1971.2532 -1971.2532 -1.6327504e-06 -2.3350425e-06 -1.0102596e-06 -1.5529492e-06 -1971.2532 0 Loop time of 2.86453 on 1 procs for 871 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 = -1971.23088071 -1971.25316591 -1971.25316591 Force two-norm initial, final = 8.48163 2.84707e-09 Force max component initial, final = 7.46723 2.02489e-09 Final line search alpha, max atom move = 1 2.02489e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1908 | 2.1908 | 2.1908 | 0.0 | 76.48 Neigh | 0.29968 | 0.29968 | 0.29968 | 0.0 | 10.46 Comm | 0.093367 | 0.093367 | 0.093367 | 0.0 | 3.26 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.03 Other | | 0.2795 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 140511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140511 -1971.8911 -1971.8911 -3721.438 2853.1345 -3897.5811 -10119.867 -1971.8911 0 140600 -1971.9228 -1971.9228 67.189472 -102.88014 -94.438507 398.88707 -1971.9228 0 140700 -1971.923 -1971.923 119.99799 78.998583 122.4213 158.5741 -1971.923 0 140800 -1971.923 -1971.923 1.4902487 -3.3501775 5.0525583 2.7683653 -1971.923 0 140900 -1971.923 -1971.923 -0.70390634 5.0484015 3.6008933 -10.761014 -1971.923 0 141000 -1971.923 -1971.923 -0.77315295 -0.20079746 -0.74814452 -1.3705169 -1971.923 0 141100 -1971.923 -1971.923 -0.6010888 -0.69458331 -0.90010298 -0.20858011 -1971.923 0 141185 -1971.923 -1971.923 -0.20356638 -0.25953123 -0.26731964 -0.083848283 -1971.923 0 Loop time of 2.49551 on 1 procs for 674 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 = -1971.89114663 -1971.92297828 -1971.92297828 Force two-norm initial, final = 10.1352 0.000345121 Force max component initial, final = 8.77632 0.000231791 Final line search alpha, max atom move = 1 0.000231791 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7528 | 1.7528 | 1.7528 | 0.0 | 70.24 Neigh | 0.40533 | 0.40533 | 0.40533 | 0.0 | 16.24 Comm | 0.15073 | 0.15073 | 0.15073 | 0.0 | 6.04 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.03 Other | | 0.1857 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 141185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141185 -1972.6074 -1972.6074 -4049.7725 3496.5517 -4700.8961 -10944.973 -1972.6074 0 141200 -1972.6384 -1972.6384 104.98668 2042.2579 -2579.6417 852.34378 -1972.6384 0 141300 -1972.6445 -1972.6445 -24.066723 -32.01806 -25.16974 -15.01237 -1972.6445 0 141400 -1972.6446 -1972.6446 -21.55795 14.5146 -54.734 -24.454451 -1972.6446 0 141500 -1972.6446 -1972.6446 -1.5826707 0.29134481 -4.3606904 -0.67866646 -1972.6446 0 141600 -1972.6446 -1972.6446 0.53271036 0.7987081 -1.1321405 1.9315634 -1972.6446 0 141663 -1972.6446 -1972.6446 0.13316487 0.49485107 -0.28533508 0.18997864 -1972.6446 0 Loop time of 1.78868 on 1 procs for 478 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 = -1972.60741416 -1972.6445708 -1972.6445708 Force two-norm initial, final = 11.1907 0.000688116 Force max component initial, final = 9.4897 0.000428881 Final line search alpha, max atom move = 1 0.000428881 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2784 | 1.2784 | 1.2784 | 0.0 | 71.47 Neigh | 0.32174 | 0.32174 | 0.32174 | 0.0 | 17.99 Comm | 0.062998 | 0.062998 | 0.062998 | 0.0 | 3.52 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.03 Other | | 0.1249 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 141663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141663 -1973.2827 -1973.2827 -3649.4185 4349.5607 -5349.0038 -9948.8125 -1973.2827 0 141700 -1973.3126 -1973.3126 854.58683 -156.83229 2012.9914 707.60139 -1973.3126 0 141800 -1973.3146 -1973.3146 -15.194355 -11.197112 3.579452 -37.965404 -1973.3146 0 141900 -1973.3147 -1973.3147 60.921744 137.44103 37.965596 7.3586047 -1973.3147 0 142000 -1973.3147 -1973.3147 0.98538096 -3.3405481 5.7511069 0.5455841 -1973.3147 0 142100 -1973.3147 -1973.3147 -1.8631933 -3.5449115 -1.3385561 -0.70611247 -1973.3147 0 142200 -1973.3147 -1973.3147 1.2518973 2.8797612 -0.85880311 1.7347338 -1973.3147 0 142300 -1973.3147 -1973.3147 0.38790932 0.96872327 -0.83726312 1.0322678 -1973.3147 0 142400 -1973.3147 -1973.3147 -0.010874504 -0.0077390571 -0.0084406423 -0.016443814 -1973.3147 0 142410 -1973.3147 -1973.3147 -0.0013861523 -0.017412258 0.0014631726 0.011790629 -1973.3147 0 Loop time of 2.73977 on 1 procs for 747 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 = -1973.28270291 -1973.3147262 -1973.3147262 Force two-norm initial, final = 10.8715 2.26191e-05 Force max component initial, final = 8.62383 1.50869e-05 Final line search alpha, max atom move = 1 1.50869e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9373 | 1.9373 | 1.9373 | 0.0 | 70.71 Neigh | 0.35806 | 0.35806 | 0.35806 | 0.0 | 13.07 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 4.12 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.03 Other | | 0.3304 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 194 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 : 142410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142410 -1973.765 -1973.765 -2561.9202 5065.8677 -5753.2159 -6998.4123 -1973.765 0 142500 -1973.7813 -1973.7813 -184.87102 -84.867425 -87.445308 -382.30032 -1973.7813 0 142600 -1973.7815 -1973.7815 -139.64438 -156.29408 8.9883013 -271.62737 -1973.7815 0 142700 -1973.7816 -1973.7816 7.855365 12.99609 4.6560067 5.9139987 -1973.7816 0 142800 -1973.7816 -1973.7816 0.19133191 0.22847108 0.20619883 0.13932583 -1973.7816 0 142840 -1973.7816 -1973.7816 -0.12082101 -0.25644252 -0.062451007 -0.04356949 -1973.7816 0 Loop time of 1.65976 on 1 procs for 430 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 = -1973.76503648 -1973.78155072 -1973.78155072 Force two-norm initial, final = 9.21893 0.000256864 Force max component initial, final = 6.06505 0.000222153 Final line search alpha, max atom move = 1 0.000222153 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 67.33 Neigh | 0.34217 | 0.34217 | 0.34217 | 0.0 | 20.62 Comm | 0.077137 | 0.077137 | 0.077137 | 0.0 | 4.65 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.03 Other | | 0.1224 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 184 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 : 142840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142840 -1973.8669 -1973.8669 -457.65209 5736.3854 -5720.2983 -1389.0434 -1973.8669 0 142900 -1973.8687 -1973.8687 -8.9973654 -10.03792 -2.9551871 -13.998989 -1973.8687 0 143000 -1973.8687 -1973.8687 4.3785672 6.9208794 10.861537 -4.6467145 -1973.8687 0 143100 -1973.8687 -1973.8687 -2.7851493 -4.309948 2.6865503 -6.7320501 -1973.8687 0 143200 -1973.8687 -1973.8687 -0.00035547063 0.0024697669 0.0044620168 -0.0079981955 -1973.8687 0 143300 -1973.8687 -1973.8687 6.3858415e-05 0.0001302102 -0.00011958962 0.00018095467 -1973.8687 0 143400 -1973.8687 -1973.8687 4.2045361e-07 -8.4992851e-07 -1.1526449e-05 1.3637738e-05 -1973.8687 0 143500 -1973.8687 -1973.8687 -1.1101052e-07 3.602357e-07 7.0984391e-08 -7.6425165e-07 -1973.8687 0 143562 -1973.8687 -1973.8687 1.3376322e-07 1.1564177e-07 6.3156314e-08 2.2249157e-07 -1973.8687 0 Loop time of 2.40602 on 1 procs for 722 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 = -1973.8669067 -1973.86873712 -1973.86873712 Force two-norm initial, final = 7.13348 2.42714e-10 Force max component initial, final = 4.9706 1.92793e-10 Final line search alpha, max atom move = 1 1.92793e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.956 | 1.956 | 1.956 | 0.0 | 81.30 Neigh | 0.1386 | 0.1386 | 0.1386 | 0.0 | 5.76 Comm | 0.11182 | 0.11182 | 0.11182 | 0.0 | 4.65 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.03 Other | | 0.1986 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143562 -1973.4274 -1973.4274 2530.2476 6037.1012 -5155.282 6708.9235 -1973.4274 0 143600 -1973.4409 -1973.4409 -842.46699 -1392.2142 -119.70648 -1015.4802 -1973.4409 0 143700 -1973.4416 -1973.4416 -44.965772 -33.466421 -70.678346 -30.752548 -1973.4416 0 143800 -1973.4416 -1973.4416 -5.560188 -8.342948 -6.1018422 -2.2357737 -1973.4416 0 143900 -1973.4416 -1973.4416 -1.3658866 -4.1579882 -2.4068252 2.4671537 -1973.4416 0 144000 -1973.4416 -1973.4416 0.027697359 0.04988568 -0.025440542 0.05864694 -1973.4416 0 144100 -1973.4416 -1973.4416 0.018681812 -0.060211079 0.059368994 0.056887521 -1973.4416 0 144200 -1973.4416 -1973.4416 0.023158105 0.032409738 0.041513984 -0.0044494059 -1973.4416 0 144300 -1973.4416 -1973.4416 0.0041853244 0.0077018454 0.0032384375 0.0016156904 -1973.4416 0 144354 -1973.4416 -1973.4416 5.135646e-05 -6.3247019e-05 7.8417391e-05 0.00013889901 -1973.4416 0 Loop time of 2.70966 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 = -1973.42740998 -1973.44158286 -1973.44158286 Force two-norm initial, final = 9.21367 1.51573e-07 Force max component initial, final = 5.81316 1.20349e-07 Final line search alpha, max atom move = 1 1.20349e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1132 | 2.1132 | 2.1132 | 0.0 | 77.99 Neigh | 0.28964 | 0.28964 | 0.28964 | 0.0 | 10.69 Comm | 0.050162 | 0.050162 | 0.050162 | 0.0 | 1.85 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.01654 | 0.01654 | 0.01654 | 0.0 | 0.61 Other | | 0.2399 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 140 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 : 144354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144354 -1972.416 -1972.416 5795.428 5662.4616 -4167.8074 15891.63 -1972.416 0 144400 -1972.4833 -1972.4833 66.030023 -40.788797 134.54834 104.33052 -1972.4833 0 144500 -1972.4865 -1972.4865 34.695053 39.94663 228.44382 -164.30529 -1972.4865 0 144600 -1972.4866 -1972.4866 -75.180951 14.721342 -173.48331 -66.78089 -1972.4866 0 144700 -1972.4866 -1972.4866 -5.6805597 -0.33986622 -2.784282 -13.917531 -1972.4866 0 144800 -1972.4866 -1972.4866 0.12022185 -0.12157177 0.076237285 0.40600002 -1972.4866 0 144900 -1972.4866 -1972.4866 0.0043824655 0.006472215 -0.0095736413 0.016248823 -1972.4866 0 144948 -1972.4866 -1972.4866 0.0027589285 0.016658452 -0.008777068 0.00039540162 -1972.4866 0 Loop time of 2.31725 on 1 procs for 594 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.41599465 -1972.48660773 -1972.48660773 Force two-norm initial, final = 15.7425 1.64463e-05 Force max component initial, final = 13.7717 1.44395e-05 Final line search alpha, max atom move = 1 1.44395e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6115 | 1.6115 | 1.6115 | 0.0 | 69.54 Neigh | 0.50134 | 0.50134 | 0.50134 | 0.0 | 21.63 Comm | 0.049483 | 0.049483 | 0.049483 | 0.0 | 2.14 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.03 Other | | 0.1541 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 144948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144948 -1970.9782 -1970.9782 8560.1253 4709.4095 -2960.0537 23931.02 -1970.9782 0 145000 -1971.1213 -1971.1213 186.49287 206.97104 205.87145 146.63613 -1971.1213 0 145100 -1971.1272 -1971.1272 108.7085 65.00214 -46.511187 307.63456 -1971.1272 0 145200 -1971.1273 -1971.1273 2.3484717 -4.6716491 5.8603752 5.8566889 -1971.1273 0 145300 -1971.1273 -1971.1273 -19.735328 9.9975908 -25.398113 -43.805461 -1971.1273 0 145400 -1971.1273 -1971.1273 -0.83681599 0.073609858 -3.1530193 0.56896145 -1971.1273 0 145500 -1971.1273 -1971.1273 -0.068522386 -0.077985874 -0.076142905 -0.051438378 -1971.1273 0 145600 -1971.1273 -1971.1273 0.00039106514 0.00052914027 0.0068758839 -0.0062318287 -1971.1273 0 145700 -1971.1273 -1971.1273 0.00028701492 0.00023757389 0.00021022715 0.00041324371 -1971.1273 0 145787 -1971.1273 -1971.1273 4.0103505e-08 1.1300262e-07 1.3036928e-07 -1.2306138e-07 -1971.1273 0 Loop time of 3.03992 on 1 procs for 839 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 = -1970.97815413 -1971.12729798 -1971.12729798 Force two-norm initial, final = 22.3697 2.83041e-10 Force max component initial, final = 20.7451 1.13076e-10 Final line search alpha, max atom move = 1 1.13076e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1973 | 2.1973 | 2.1973 | 0.0 | 72.28 Neigh | 0.43752 | 0.43752 | 0.43752 | 0.0 | 14.39 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 3.75 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.03 Other | | 0.2897 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 145787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145787 -1969.3418 -1969.3418 10253.719 3317.369 -1881.1195 29324.908 -1969.3418 0 145800 -1969.5127 -1969.5127 1933.2823 508.88542 4584.8998 706.06153 -1969.5127 0 145900 -1969.5509 -1969.5509 -92.916373 -67.181467 -51.928854 -159.6388 -1969.5509 0 146000 -1969.5519 -1969.5519 -105.43739 -92.694494 -161.35755 -62.260112 -1969.5519 0 146100 -1969.5519 -1969.5519 24.253773 30.739319 1.0059018 41.016099 -1969.5519 0 146200 -1969.5519 -1969.5519 1.1548409 -1.3806894 0.89636193 3.9488502 -1969.5519 0 146300 -1969.5519 -1969.5519 0.74303481 8.1042549 -3.1047767 -2.7703738 -1969.5519 0 146400 -1969.5519 -1969.5519 -0.21337462 -0.70129387 0.0032978578 0.057872138 -1969.5519 0 146500 -1969.5519 -1969.5519 -0.11397784 -0.12323857 -0.12043147 -0.098263501 -1969.5519 0 146600 -1969.5519 -1969.5519 -0.00030307647 -0.00028189897 -0.00028920561 -0.00033812484 -1969.5519 0 146613 -1969.5519 -1969.5519 7.5730313e-05 -0.0001884671 0.00032080059 9.4857449e-05 -1969.5519 0 Loop time of 3.06263 on 1 procs for 826 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 = -1969.34177252 -1969.55193999 -1969.55193999 Force two-norm initial, final = 26.9311 3.38222e-07 Force max component initial, final = 25.4327 2.78384e-07 Final line search alpha, max atom move = 1 2.78384e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0725 | 2.0725 | 2.0725 | 0.0 | 67.67 Neigh | 0.60404 | 0.60404 | 0.60404 | 0.0 | 19.72 Comm | 0.13723 | 0.13723 | 0.13723 | 0.0 | 4.48 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.03 Other | | 0.2478 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 252 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 : 146613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146613 -1967.6988 -1967.6988 10674.273 1876.7541 -1082.5746 31228.641 -1967.6988 0 146700 -1967.9291 -1967.9291 162.93793 316.3557 -13.416285 185.87438 -1967.9291 0 146800 -1967.9304 -1967.9304 18.537622 6.7427227 28.969786 19.900357 -1967.9304 0 146900 -1967.9305 -1967.9305 6.936378 8.2818227 3.4399227 9.0873886 -1967.9305 0 147000 -1967.9305 -1967.9305 -1.4829309 -2.9043146 -8.9526036 7.4081255 -1967.9305 0 147100 -1967.9305 -1967.9305 -0.28841017 -0.70513297 -1.8880726 1.7279751 -1967.9305 0 147200 -1967.9305 -1967.9305 -0.011116613 -1.5258275 1.3668707 0.12560695 -1967.9305 0 147300 -1967.9305 -1967.9305 0.15523318 -0.050670656 0.46473398 0.051636219 -1967.9305 0 147400 -1967.9305 -1967.9305 0.00032309588 0.026574389 0.0070463723 -0.032651474 -1967.9305 0 147429 -1967.9305 -1967.9305 0.0083407634 0.013074704 0.0030736452 0.0088739408 -1967.9305 0 Loop time of 3.02093 on 1 procs for 816 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 = -1967.69875685 -1967.93048213 -1967.93048213 Force two-norm initial, final = 28.5103 1.40016e-05 Force max component initial, final = 27.0991 1.1354e-05 Final line search alpha, max atom move = 1 1.1354e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1351 | 2.1351 | 2.1351 | 0.0 | 70.68 Neigh | 0.55854 | 0.55854 | 0.55854 | 0.0 | 18.49 Comm | 0.083098 | 0.083098 | 0.083098 | 0.0 | 2.75 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.03 Other | | 0.243 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 147429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147429 -1966.1598 -1966.1598 10272.618 516.32951 -525.97298 30827.496 -1966.1598 0 147500 -1966.3774 -1966.3774 39.849189 1420.9284 -1083.0413 -218.33954 -1966.3774 0 147600 -1966.3803 -1966.3803 33.738608 -154.19212 272.47243 -17.064482 -1966.3803 0 147700 -1966.3806 -1966.3806 -7.7065625 -13.386409 7.3645999 -17.097878 -1966.3806 0 147800 -1966.3806 -1966.3806 -1.1919326 0.41979397 -4.5438122 0.54822055 -1966.3806 0 147900 -1966.3806 -1966.3806 -1.9728395 -0.053768395 -4.7695802 -1.0951699 -1966.3806 0 148000 -1966.3806 -1966.3806 2.9841669 3.7612422 2.2698724 2.9213862 -1966.3806 0 148100 -1966.3806 -1966.3806 0.12155417 -0.34969445 0.18699465 0.52736231 -1966.3806 0 148200 -1966.3806 -1966.3806 0.087782108 0.068281259 0.10856111 0.086503961 -1966.3806 0 148300 -1966.3806 -1966.3806 0.0039019945 -0.0034436454 -0.0035231314 0.01867276 -1966.3806 0 148385 -1966.3806 -1966.3806 -0.010443501 -0.010257004 -0.013151036 -0.0079224627 -1966.3806 0 Loop time of 3.60322 on 1 procs for 956 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 = -1966.15983076 -1966.38057318 -1966.38057318 Force two-norm initial, final = 28.0618 2.03315e-05 Force max component initial, final = 26.7674 1.14254e-05 Final line search alpha, max atom move = 1 1.14254e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4841 | 2.4841 | 2.4841 | 0.0 | 68.94 Neigh | 0.66139 | 0.66139 | 0.66139 | 0.0 | 18.36 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 3.78 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.03 Other | | 0.3201 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 273 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 : 148385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148385 -1964.7767 -1964.7767 9520.5349 -111.64761 -195.30421 28868.557 -1964.7767 0 148400 -1964.9403 -1964.9403 905.47949 256.88469 1723.2603 736.2935 -1964.9403 0 148500 -1964.9672 -1964.9672 73.840999 140.49902 66.673431 14.350551 -1964.9672 0 148600 -1964.9677 -1964.9677 238.31606 81.28558 165.9989 467.6637 -1964.9677 0 148700 -1964.9678 -1964.9678 -6.3173962 -9.8792405 -6.5193387 -2.5536093 -1964.9678 0 148800 -1964.9678 -1964.9678 1.5428402 5.0830313 4.3164894 -4.7710001 -1964.9678 0 148900 -1964.9678 -1964.9678 0.40371545 0.95331571 1.0361281 -0.77829743 -1964.9678 0 149000 -1964.9678 -1964.9678 0.46681346 0.16450502 1.6176499 -0.38171452 -1964.9678 0 149100 -1964.9678 -1964.9678 -0.0087834606 -0.061674955 0.056788019 -0.021463446 -1964.9678 0 149200 -1964.9678 -1964.9678 -0.0080969137 -0.014092177 -0.0020044438 -0.0081941198 -1964.9678 0 149300 -1964.9678 -1964.9678 -5.4846002e-05 -8.0779196e-05 -5.5038994e-06 -7.825491e-05 -1964.9678 0 149400 -1964.9678 -1964.9678 -4.6354466e-09 -1.2223217e-06 6.2395713e-06 -5.0311559e-06 -1964.9678 0 149401 -1964.9678 -1964.9678 5.1875256e-07 1.1486482e-06 2.5646655e-07 1.5114291e-07 -1964.9678 0 Loop time of 3.62539 on 1 procs for 1016 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 = -1964.77665011 -1964.96780015 -1964.96780015 Force two-norm initial, final = 26.2482 1.29854e-09 Force max component initial, final = 25.0819 9.98675e-10 Final line search alpha, max atom move = 1 9.98675e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8117 | 2.8117 | 2.8117 | 0.0 | 77.56 Neigh | 0.4297 | 0.4297 | 0.4297 | 0.0 | 11.85 Comm | 0.083471 | 0.083471 | 0.083471 | 0.0 | 2.30 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.03 Other | | 0.2991 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 149401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149401 -1963.5661 -1963.5661 8473.9802 -644.59444 -12.650655 26079.186 -1963.5661 0 149500 -1963.7199 -1963.7199 -572.72104 -25.860397 -1182.5795 -509.72322 -1963.7199 0 149600 -1963.7212 -1963.7212 -6.9377644 -44.929711 1.2844029 22.832015 -1963.7212 0 149700 -1963.7213 -1963.7213 66.642787 41.23696 107.29675 51.394652 -1963.7213 0 149800 -1963.7213 -1963.7213 7.4500973 9.3954035 2.2597781 10.69511 -1963.7213 0 149900 -1963.7213 -1963.7213 -0.067419938 -0.043662679 -0.04750747 -0.11108966 -1963.7213 0 150000 -1963.7213 -1963.7213 0.012688823 -0.066749742 -0.030770465 0.13558668 -1963.7213 0 150100 -1963.7213 -1963.7213 -0.0016080372 -0.0026351944 -0.0004021184 -0.0017867987 -1963.7213 0 150200 -1963.7213 -1963.7213 -3.8963626e-06 -2.1343133e-05 1.3890296e-05 -4.2362515e-06 -1963.7213 0 150300 -1963.7213 -1963.7213 1.4308774e-07 1.8442374e-07 1.7006103e-07 7.477845e-08 -1963.7213 0 150302 -1963.7213 -1963.7213 -9.8263058e-08 -8.097734e-08 -6.196157e-08 -1.5185026e-07 -1963.7213 0 Loop time of 3.13811 on 1 procs for 901 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 = -1963.56607999 -1963.72125604 -1963.72125604 Force two-norm initial, final = 23.6927 1.89574e-10 Force max component initial, final = 22.6719 1.32009e-10 Final line search alpha, max atom move = 1 1.32009e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3674 | 2.3674 | 2.3674 | 0.0 | 75.44 Neigh | 0.4328 | 0.4328 | 0.4328 | 0.0 | 13.79 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 3.53 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.03 Other | | 0.2259 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 150302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150302 -1962.5324 -1962.5324 7262.4567 -961.34057 29.481555 22719.229 -1962.5324 0 150400 -1962.6498 -1962.6498 -147.38099 285.60108 -12.509526 -715.23454 -1962.6498 0 150500 -1962.6507 -1962.6507 -143.34879 -107.23898 -114.75291 -208.05448 -1962.6507 0 150600 -1962.6507 -1962.6507 3.3033438 1.6711706 4.9792462 3.2596147 -1962.6507 0 150700 -1962.6507 -1962.6507 0.089791139 0.062077335 0.0816124 0.12568368 -1962.6507 0 150800 -1962.6507 -1962.6507 -0.095765629 -0.29840592 0.11340831 -0.10229928 -1962.6507 0 150900 -1962.6507 -1962.6507 -0.011441478 -0.00098405191 -0.013235512 -0.02010487 -1962.6507 0 151000 -1962.6507 -1962.6507 -0.0028436252 0.0039536492 -0.011756103 -0.00072842196 -1962.6507 0 151100 -1962.6507 -1962.6507 6.8652415e-07 -1.3638566e-06 -3.3272306e-06 6.7506597e-06 -1962.6507 0 151200 -1962.6507 -1962.6507 -9.4702652e-08 -1.8553572e-07 -1.115831e-08 -8.7413923e-08 -1962.6507 0 151209 -1962.6507 -1962.6507 2.5604232e-07 4.7222892e-08 4.671746e-07 2.5372947e-07 -1962.6507 0 Loop time of 3.2807 on 1 procs for 907 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 = -1962.53242734 -1962.65073744 -1962.65073744 Force two-norm initial, final = 20.641 4.85333e-10 Force max component initial, final = 19.7619 4.06543e-10 Final line search alpha, max atom move = 1 4.06543e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3816 | 2.3816 | 2.3816 | 0.0 | 72.59 Neigh | 0.47577 | 0.47577 | 0.47577 | 0.0 | 14.50 Comm | 0.11517 | 0.11517 | 0.11517 | 0.0 | 3.51 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.03 Other | | 0.3069 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 211 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 : 151209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151209 -1961.666 -1961.666 6060.0028 -1132.9207 106.14064 19206.788 -1961.666 0 151300 -1961.7513 -1961.7513 80.150859 77.352236 11.299687 151.80065 -1961.7513 0 151400 -1961.7516 -1961.7516 -54.480817 -35.47614 -120.90677 -7.0595406 -1961.7516 0 151500 -1961.7516 -1961.7516 -26.515031 -40.717238 -23.866066 -14.961789 -1961.7516 0 151600 -1961.7516 -1961.7516 1.4991388 3.5080479 -2.0023155 2.9916842 -1961.7516 0 151700 -1961.7516 -1961.7516 0.057053042 -0.13083188 0.54747544 -0.24548444 -1961.7516 0 151800 -1961.7516 -1961.7516 -0.38717334 -0.71480932 -0.0047180954 -0.4419926 -1961.7516 0 151900 -1961.7516 -1961.7516 -0.089370387 -0.15156193 -0.042263354 -0.074285877 -1961.7516 0 152000 -1961.7516 -1961.7516 0.041491074 0.027458828 0.055162509 0.041851885 -1961.7516 0 152100 -1961.7516 -1961.7516 0.0044502657 0.0065573586 0.0019376423 0.0048557962 -1961.7516 0 152119 -1961.7516 -1961.7516 -0.0047162928 -0.006083827 -0.0022502613 -0.0058147902 -1961.7516 0 Loop time of 3.30697 on 1 procs for 910 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 = -1961.6659934 -1961.75164648 -1961.75164648 Force two-norm initial, final = 17.4591 7.65244e-06 Force max component initial, final = 16.715 5.29705e-06 Final line search alpha, max atom move = 1 5.29705e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3115 | 2.3115 | 2.3115 | 0.0 | 69.90 Neigh | 0.50825 | 0.50825 | 0.50825 | 0.0 | 15.37 Comm | 0.14752 | 0.14752 | 0.14752 | 0.0 | 4.46 Output | 0.012365 | 0.012365 | 0.012365 | 0.0 | 0.37 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.03 Other | | 0.3264 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 244 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 : 152119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152119 -1960.9584 -1960.9584 4900.2362 -1175.8126 108.78403 15767.737 -1960.9584 0 152200 -1961.016 -1961.016 13.222036 -178.89112 165.63372 52.92351 -1961.016 0 152300 -1961.0168 -1961.0168 -24.693491 18.163573 -67.524605 -24.719443 -1961.0168 0 152400 -1961.0169 -1961.0169 -1.5812279 -24.200274 7.3548936 12.101696 -1961.0169 0 152500 -1961.0169 -1961.0169 -6.3062098 -0.35358935 1.5373684 -20.102408 -1961.0169 0 152600 -1961.0169 -1961.0169 0.26024902 0.32040783 0.30746505 0.15287418 -1961.0169 0 152700 -1961.0169 -1961.0169 -0.1162904 -0.24177949 -0.015618185 -0.091473531 -1961.0169 0 152727 -1961.0169 -1961.0169 0.39308409 0.81445459 0.55129421 -0.18649653 -1961.0169 0 Loop time of 2.3228 on 1 procs for 608 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 = -1960.95839972 -1961.01685613 -1961.01685613 Force two-norm initial, final = 14.3422 0.000922627 Force max component initial, final = 13.728 0.000709374 Final line search alpha, max atom move = 1 0.000709374 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7499 | 1.7499 | 1.7499 | 0.0 | 75.34 Neigh | 0.32573 | 0.32573 | 0.32573 | 0.0 | 14.02 Comm | 0.074266 | 0.074266 | 0.074266 | 0.0 | 3.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.03 Other | | 0.1721 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 152727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152727 -1960.4012 -1960.4012 3815.3669 -1031.3669 53.794979 12423.673 -1960.4012 0 152800 -1960.4376 -1960.4376 -109.60704 -244.40186 133.15956 -217.57881 -1960.4376 0 152900 -1960.4381 -1960.4381 23.861784 69.412145 -7.7455793 9.9187865 -1960.4381 0 153000 -1960.4381 -1960.4381 -0.21613878 -5.5673282 5.5317007 -0.6127889 -1960.4381 0 153100 -1960.4381 -1960.4381 -36.460784 -17.309016 8.7336381 -100.80697 -1960.4381 0 153200 -1960.4381 -1960.4381 1.3698504 0.51426208 1.2737558 2.3215333 -1960.4381 0 153300 -1960.4381 -1960.4381 0.010306458 -0.15235124 0.2067987 -0.023528082 -1960.4381 0 153400 -1960.4381 -1960.4381 -0.003471706 0.0070314564 -0.017518468 7.1893997e-05 -1960.4381 0 153442 -1960.4381 -1960.4381 -0.00078449067 -0.0012206272 -0.0012781969 0.00014535212 -1960.4381 0 Loop time of 2.70734 on 1 procs for 715 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 = -1960.40122642 -1960.43807554 -1960.43807554 Force two-norm initial, final = 11.3051 2.79988e-06 Force max component initial, final = 10.8204 1.11353e-06 Final line search alpha, max atom move = 1 1.11353e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8556 | 1.8556 | 1.8556 | 0.0 | 68.54 Neigh | 0.47519 | 0.47519 | 0.47519 | 0.0 | 17.55 Comm | 0.1365 | 0.1365 | 0.1365 | 0.0 | 5.04 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.03 Other | | 0.2391 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 222 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 : 153442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153442 -1959.9868 -1959.9868 2805.4351 -844.66167 75.726533 9185.2405 -1959.9868 0 153500 -1960.0068 -1960.0068 -500.88664 -1648.6079 -244.38649 390.33449 -1960.0068 0 153600 -1960.0074 -1960.0074 40.781653 27.411012 25.987902 68.946044 -1960.0074 0 153700 -1960.0074 -1960.0074 0.85103228 10.033581 -16.32725 8.8467653 -1960.0074 0 153800 -1960.0074 -1960.0074 -0.032648338 4.3367826 -1.7990636 -2.6356641 -1960.0074 0 153900 -1960.0074 -1960.0074 0.033239423 0.0077337488 -0.29867238 0.3906569 -1960.0074 0 154000 -1960.0074 -1960.0074 0.36340617 0.4199516 0.38743082 0.28283609 -1960.0074 0 154100 -1960.0074 -1960.0074 -0.13035359 -0.075948945 -0.021990639 -0.2931212 -1960.0074 0 154200 -1960.0074 -1960.0074 -0.16321914 -0.44567221 -0.11127917 0.06729397 -1960.0074 0 154300 -1960.0074 -1960.0074 -0.00023452387 -0.0026539975 0.0001360072 0.0018144187 -1960.0074 0 154306 -1960.0074 -1960.0074 -0.00036086493 -0.00055748564 -0.00036476533 -0.00016034382 -1960.0074 0 Loop time of 2.96512 on 1 procs for 864 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 = -1959.98683522 -1960.00742374 -1960.00742374 Force two-norm initial, final = 8.36547 6.90229e-07 Force max component initial, final = 8.00217 4.85796e-07 Final line search alpha, max atom move = 1 4.85796e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1281 | 2.1281 | 2.1281 | 0.0 | 71.77 Neigh | 0.37199 | 0.37199 | 0.37199 | 0.0 | 12.55 Comm | 0.10068 | 0.10068 | 0.10068 | 0.0 | 3.40 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.03 Other | | 0.3632 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 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 : 154306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154306 -1959.7092 -1959.7092 1865.9596 -581.49144 19.249016 6160.1214 -1959.7092 0 154400 -1959.7185 -1959.7185 -11.445121 -20.742645 -4.780984 -8.8117337 -1959.7185 0 154500 -1959.7186 -1959.7186 3.2785818 -3.8081211 4.0276638 9.6162027 -1959.7186 0 154600 -1959.7186 -1959.7186 0.77026691 0.87944604 0.97489913 0.45645557 -1959.7186 0 154700 -1959.7186 -1959.7186 1.0297761 -1.8819523 2.9481177 2.0231628 -1959.7186 0 154800 -1959.7186 -1959.7186 -0.52650747 -0.5125158 -0.49134441 -0.57566219 -1959.7186 0 154900 -1959.7186 -1959.7186 -0.60029865 -0.45121742 -0.72631289 -0.62336564 -1959.7186 0 155000 -1959.7186 -1959.7186 -0.31393733 -0.051738346 -0.65179319 -0.23828044 -1959.7186 0 155100 -1959.7186 -1959.7186 -0.039516581 -0.027044115 -0.073999636 -0.017505993 -1959.7186 0 155174 -1959.7186 -1959.7186 -0.017845632 0.020047009 -0.024789178 -0.048794728 -1959.7186 0 Loop time of 2.9741 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 = -1959.70919345 -1959.71857263 -1959.71857263 Force two-norm initial, final = 5.60829 7.89637e-05 Force max component initial, final = 5.36786 4.25193e-05 Final line search alpha, max atom move = 1 4.25193e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2145 | 2.2145 | 2.2145 | 0.0 | 74.46 Neigh | 0.28355 | 0.28355 | 0.28355 | 0.0 | 9.53 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 3.98 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.03 Other | | 0.3564 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 155174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155174 -1959.5651 -1959.5651 967.3906 -248.31536 12.110621 3138.3765 -1959.5651 0 155200 -1959.5674 -1959.5674 -27.772003 -14.474797 -16.414577 -52.426636 -1959.5674 0 155300 -1959.5676 -1959.5676 3.8205353 -3.2117445 2.6544934 12.018857 -1959.5676 0 155400 -1959.5677 -1959.5677 1.8696867 -3.5983723 -0.9746355 10.182068 -1959.5677 0 155500 -1959.5677 -1959.5677 0.58674868 0.66949718 0.20433677 0.88641207 -1959.5677 0 155600 -1959.5677 -1959.5677 -0.22855733 -0.34279837 -0.035922915 -0.30695069 -1959.5677 0 155700 -1959.5677 -1959.5677 -0.13255416 -0.21580357 -0.074374103 -0.1074848 -1959.5677 0 155770 -1959.5677 -1959.5677 -0.058882569 -0.096329411 -0.01784986 -0.062468435 -1959.5677 0 Loop time of 2.06421 on 1 procs for 596 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 = -1959.56511796 -1959.56765491 -1959.56765491 Force two-norm initial, final = 2.85784 0.000111073 Force max component initial, final = 2.73516 8.39598e-05 Final line search alpha, max atom move = 1 8.39598e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.511 | 1.511 | 1.511 | 0.0 | 73.20 Neigh | 0.27937 | 0.27937 | 0.27937 | 0.0 | 13.53 Comm | 0.063432 | 0.063432 | 0.063432 | 0.0 | 3.07 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.03 Other | | 0.2096 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 155770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155770 -1959.5521 -1959.5521 157.97397 46.64541 34.139754 393.13675 -1959.5521 0 155800 -1959.5521 -1959.5521 -65.894587 -86.717345 -48.57178 -62.394637 -1959.5521 0 155900 -1959.5521 -1959.5521 -3.0092555 4.5418466 -4.8977236 -8.6718896 -1959.5521 0 156000 -1959.5521 -1959.5521 0.33325919 0.43097828 1.2621884 -0.69338911 -1959.5521 0 156100 -1959.5521 -1959.5521 -0.022654408 -0.019360505 -0.095932573 0.047329854 -1959.5521 0 156200 -1959.5521 -1959.5521 -0.00081949393 -0.00098967461 -0.00095344209 -0.0005153651 -1959.5521 0 156300 -1959.5521 -1959.5521 -3.6128112e-06 -3.955343e-05 2.6180562e-05 2.5344338e-06 -1959.5521 0 156367 -1959.5521 -1959.5521 9.7308225e-10 1.0202309e-07 -8.265261e-08 -1.6451239e-08 -1959.5521 0 Loop time of 1.81731 on 1 procs for 597 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 = -1959.55206892 -1959.5521029 -1959.5521029 Force two-norm initial, final = 0.356977 1.36181e-10 Force max component initial, final = 0.342653 8.89229e-11 Final line search alpha, max atom move = 1 8.89229e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5391 | 1.5391 | 1.5391 | 0.0 | 84.69 Neigh | 0.050269 | 0.050269 | 0.050269 | 0.0 | 2.77 Comm | 0.092271 | 0.092271 | 0.092271 | 0.0 | 5.08 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.03 Other | | 0.1349 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156367 -1959.6691 -1959.6691 -680.1288 251.48988 27.53208 -2319.4084 -1959.6691 0 156400 -1959.6704 -1959.6704 53.469866 45.893608 -181.51919 296.03518 -1959.6704 0 156500 -1959.6705 -1959.6705 -24.040349 -37.886527 34.748041 -68.982562 -1959.6705 0 156600 -1959.6706 -1959.6706 9.5591078 5.1866914 10.483801 13.006831 -1959.6706 0 156700 -1959.6706 -1959.6706 0.1413531 0.24029866 -0.14238871 0.32614936 -1959.6706 0 156752 -1959.6706 -1959.6706 0.28878771 0.17868631 0.56939047 0.11828634 -1959.6706 0 Loop time of 1.46315 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 = -1959.66906292 -1959.67055848 -1959.67055848 Force two-norm initial, final = 2.12178 0.000661423 Force max component initial, final = 2.02159 0.000496253 Final line search alpha, max atom move = 1 0.000496253 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99531 | 0.99531 | 0.99531 | 0.0 | 68.03 Neigh | 0.19185 | 0.19185 | 0.19185 | 0.0 | 13.11 Comm | 0.061171 | 0.061171 | 0.061171 | 0.0 | 4.18 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.013155 | 0.013155 | 0.013155 | 0.0 | 0.90 Other | | 0.2016 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 130 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 : 156752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156752 -1959.9183 -1959.9183 -1595.3688 449.69266 -52.581178 -5183.2177 -1959.9183 0 156800 -1959.925 -1959.925 -46.178867 -17.783469 -59.048367 -61.704766 -1959.925 0 156900 -1959.9254 -1959.9254 -31.003446 -45.060014 -18.16017 -29.790155 -1959.9254 0 157000 -1959.9254 -1959.9254 5.1955405 2.9528435 3.3469873 9.2867909 -1959.9254 0 157100 -1959.9254 -1959.9254 -0.96743209 -0.82446921 -4.0936071 2.01578 -1959.9254 0 157200 -1959.9254 -1959.9254 0.19105998 0.13193438 0.3639118 0.077333763 -1959.9254 0 157300 -1959.9254 -1959.9254 0.39608175 0.3009214 0.41107096 0.47625287 -1959.9254 0 157400 -1959.9254 -1959.9254 0.14125272 0.088230819 0.15215713 0.1833702 -1959.9254 0 157500 -1959.9254 -1959.9254 0.0040316469 0.0023333809 0.0057797389 0.0039818211 -1959.9254 0 157600 -1959.9254 -1959.9254 2.854587e-06 6.8250119e-06 2.2531848e-06 -5.1443586e-07 -1959.9254 0 157650 -1959.9254 -1959.9254 -1.059353e-07 3.6979786e-07 1.8725911e-08 -7.0632968e-07 -1959.9254 0 Loop time of 3.06828 on 1 procs for 898 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 = -1959.91834012 -1959.92541979 -1959.92541979 Force two-norm initial, final = 4.71445 8.72704e-10 Force max component initial, final = 4.51742 6.15597e-10 Final line search alpha, max atom move = 1 6.15597e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2815 | 2.2815 | 2.2815 | 0.0 | 74.36 Neigh | 0.38543 | 0.38543 | 0.38543 | 0.0 | 12.56 Comm | 0.19687 | 0.19687 | 0.19687 | 0.0 | 6.42 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.03 Other | | 0.2032 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 157650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157650 -1960.3038 -1960.3038 -2486.4346 567.49782 -131.46031 -7895.3412 -1960.3038 0 157700 -1960.3197 -1960.3197 -1401.5596 -937.07994 -1984.2972 -1283.3016 -1960.3197 0 157800 -1960.3205 -1960.3205 -10.927084 -32.123845 8.6088327 -9.2662382 -1960.3205 0 157900 -1960.3205 -1960.3205 -3.4122999 -9.95231 -3.1592632 2.8746733 -1960.3205 0 158000 -1960.3205 -1960.3205 -1.3460891 -0.70590203 -7.3205788 3.9882135 -1960.3205 0 158100 -1960.3205 -1960.3205 0.59646051 0.26102943 0.60505136 0.92330075 -1960.3205 0 158200 -1960.3205 -1960.3205 -1.0823445 -0.69291222 -0.70455985 -1.8495615 -1960.3205 0 158300 -1960.3205 -1960.3205 -0.044968711 0.011650051 0.14484396 -0.29140014 -1960.3205 0 158400 -1960.3205 -1960.3205 -0.012921975 -0.064595941 -5.6180677e-05 0.025886196 -1960.3205 0 158500 -1960.3205 -1960.3205 -3.8490714e-05 -4.2770358e-05 -3.8807919e-05 -3.3893865e-05 -1960.3205 0 158600 -1960.3205 -1960.3205 -1.836463e-06 -1.341178e-06 -3.2589752e-06 -9.0923585e-07 -1960.3205 0 158677 -1960.3205 -1960.3205 -3.4834587e-08 -2.6244753e-08 8.4840102e-09 -8.674302e-08 -1960.3205 0 Loop time of 3.41498 on 1 procs for 1027 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 = -1960.3038292 -1960.32054064 -1960.32054064 Force two-norm initial, final = 7.17362 1.05281e-10 Force max component initial, final = 6.88025 7.559e-11 Final line search alpha, max atom move = 1 7.559e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5817 | 2.5817 | 2.5817 | 0.0 | 75.60 Neigh | 0.33975 | 0.33975 | 0.33975 | 0.0 | 9.95 Comm | 0.14846 | 0.14846 | 0.14846 | 0.0 | 4.35 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.03 Other | | 0.3437 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 158677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158677 -1960.8316 -1960.8316 -3177.1439 908.25452 -32.669754 -10407.017 -1960.8316 0 158700 -1960.8589 -1960.8589 585.55459 391.58798 769.67379 595.40199 -1960.8589 0 158800 -1960.8617 -1960.8617 -30.606019 -49.373885 -11.010054 -31.434117 -1960.8617 0 158900 -1960.8617 -1960.8617 -6.8600241 -3.8868137 -12.124945 -4.5683138 -1960.8617 0 159000 -1960.8617 -1960.8617 0.29837346 9.5572488 -4.0212204 -4.640908 -1960.8617 0 159100 -1960.8617 -1960.8617 0.17327315 -0.96052404 1.2788229 0.20152059 -1960.8617 0 159179 -1960.8617 -1960.8617 -0.31907547 -0.26679457 -0.36736907 -0.32306276 -1960.8617 0 Loop time of 1.81499 on 1 procs for 502 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 = -1960.83163187 -1960.86172519 -1960.86172519 Force two-norm initial, final = 9.4747 0.000611731 Force max component initial, final = 9.06713 0.000319993 Final line search alpha, max atom move = 1 0.000319993 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2715 | 1.2715 | 1.2715 | 0.0 | 70.05 Neigh | 0.29447 | 0.29447 | 0.29447 | 0.0 | 16.22 Comm | 0.080115 | 0.080115 | 0.080115 | 0.0 | 4.41 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.03 Other | | 0.1683 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 Neighbor list builds = 153 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 : 159179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159179 -1961.5088 -1961.5088 -4146.9737 891.53671 -183.08142 -13149.376 -1961.5088 0 159200 -1961.5516 -1961.5516 1007.9857 2799.367 2965.9475 -2741.3573 -1961.5516 0 159300 -1961.5571 -1961.5571 6.186333 4.0026984 96.846557 -82.290256 -1961.5571 0 159400 -1961.5572 -1961.5572 10.304779 11.880744 9.6919519 9.3416408 -1961.5572 0 159500 -1961.5572 -1961.5572 -0.72408944 -1.406383 -5.5115339 4.7456486 -1961.5572 0 159600 -1961.5572 -1961.5572 1.8101122 4.3537646 4.8752213 -3.7986492 -1961.5572 0 159700 -1961.5572 -1961.5572 -1.4141091 -3.4121793 -0.28659719 -0.54355067 -1961.5572 0 159800 -1961.5572 -1961.5572 -0.36179946 -0.14981081 -0.15934351 -0.77624407 -1961.5572 0 159900 -1961.5572 -1961.5572 -0.0064603543 -0.046882337 -0.04357542 0.071076694 -1961.5572 0 160000 -1961.5572 -1961.5572 -2.8465011e-08 -1.7701077e-05 1.3259045e-05 4.3566367e-06 -1961.5572 0 160092 -1961.5572 -1961.5572 -2.3515719e-07 2.1250504e-07 -3.9463392e-07 -5.233427e-07 -1961.5572 0 Loop time of 3.20632 on 1 procs for 913 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 = -1961.50880757 -1961.5572101 -1961.5572101 Force two-norm initial, final = 11.9492 8.15498e-10 Force max component initial, final = 11.4533 4.55837e-10 Final line search alpha, max atom move = 1 4.55837e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3734 | 2.3734 | 2.3734 | 0.0 | 74.02 Neigh | 0.48064 | 0.48064 | 0.48064 | 0.0 | 14.99 Comm | 0.13772 | 0.13772 | 0.13772 | 0.0 | 4.30 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.03 Other | | 0.2133 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59877 ave 59877 max 59877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59877 Ave neighs/atom = 516.181 Neighbor list builds = 228 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 : 160092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160092 -1962.3441 -1962.3441 -4956.9971 921.57402 -104.52725 -15688.038 -1962.3441 0 160100 -1962.3916 -1962.3916 -554.89653 -628.21253 780.31455 -1816.7916 -1962.3916 0 160200 -1962.4141 -1962.4141 -77.265151 -61.539334 -60.625859 -109.63026 -1962.4141 0 160300 -1962.4147 -1962.4147 -4.1525759 1.9723744 1.3634435 -15.793545 -1962.4147 0 160400 -1962.4147 -1962.4147 -2.1724623 6.2093346 -7.4542499 -5.2724717 -1962.4147 0 160500 -1962.4147 -1962.4147 1.0113759 1.3502932 1.4647112 0.21912343 -1962.4147 0 160600 -1962.4147 -1962.4147 -1.2865958 -2.7801589 -2.2641704 1.1845418 -1962.4147 0 160700 -1962.4147 -1962.4147 -0.040042939 0.017796468 -0.023360798 -0.11456449 -1962.4147 0 160800 -1962.4147 -1962.4147 -2.3704061e-05 4.4802953e-05 9.9039714e-05 -0.00021495485 -1962.4147 0 160900 -1962.4147 -1962.4147 9.0952604e-08 1.9685897e-07 2.8520493e-08 4.7478345e-08 -1962.4147 0 160932 -1962.4147 -1962.4147 9.9721646e-09 2.4566782e-08 2.7328623e-08 -2.1978912e-08 -1962.4147 0 Loop time of 2.97101 on 1 procs for 840 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 = -1962.34411064 -1962.41471452 -1962.41471452 Force two-norm initial, final = 14.2537 5.32223e-11 Force max component initial, final = 13.6598 2.37867e-11 Final line search alpha, max atom move = 1 2.37867e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2515 | 2.2515 | 2.2515 | 0.0 | 75.78 Neigh | 0.37014 | 0.37014 | 0.37014 | 0.0 | 12.46 Comm | 0.082415 | 0.082415 | 0.082415 | 0.0 | 2.77 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.03 Other | | 0.2658 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 228 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 : 160932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160932 -1963.3451 -1963.3451 -5710.7151 914.01815 40.280526 -18086.444 -1963.3451 0 161000 -1963.4384 -1963.4384 -132.74784 -148.99447 -253.44555 4.1965108 -1963.4384 0 161100 -1963.4418 -1963.4418 -49.855832 169.61765 -237.29082 -81.894325 -1963.4418 0 161200 -1963.4419 -1963.4419 1.2322386 26.029092 -34.89877 12.566394 -1963.4419 0 161300 -1963.4419 -1963.4419 0.40188279 1.9067799 -2.3912442 1.6901127 -1963.4419 0 161400 -1963.4419 -1963.4419 -2.6382246 -5.9798717 -3.6542396 1.7194376 -1963.4419 0 161500 -1963.4419 -1963.4419 -0.80885369 -1.2440742 -0.23834777 -0.94413915 -1963.4419 0 161600 -1963.4419 -1963.4419 0.49097213 0.84105604 0.85763956 -0.22577921 -1963.4419 0 161700 -1963.4419 -1963.4419 0.22916476 0.93439952 -0.44008311 0.19317787 -1963.4419 0 161800 -1963.4419 -1963.4419 0.17550981 0.58003013 0.31635845 -0.36985916 -1963.4419 0 161900 -1963.4419 -1963.4419 0.13402394 0.15907611 0.38369104 -0.14069533 -1963.4419 0 162000 -1963.4419 -1963.4419 0.0049126504 -0.00042615462 0.033388761 -0.018224655 -1963.4419 0 162100 -1963.4419 -1963.4419 0.00046448481 0.0021755547 0.00079163919 -0.0015737394 -1963.4419 0 162200 -1963.4419 -1963.4419 0.0013490301 0.00041510517 0.0017175078 0.0019144774 -1963.4419 0 162300 -1963.4419 -1963.4419 5.5242999e-06 1.8405181e-05 -2.1851064e-05 2.0018782e-05 -1963.4419 0 162395 -1963.4419 -1963.4419 8.0347991e-07 1.1354879e-06 7.929471e-07 4.8200477e-07 -1963.4419 0 Loop time of 4.86888 on 1 procs for 1463 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 = -1963.34512392 -1963.44188244 -1963.44188244 Force two-norm initial, final = 16.4369 1.34e-09 Force max component initial, final = 15.7416 9.87747e-10 Final line search alpha, max atom move = 1 9.87747e-10 Iterations, force evaluations = 1463 2926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7173 | 3.7173 | 3.7173 | 0.0 | 76.35 Neigh | 0.42258 | 0.42258 | 0.42258 | 0.0 | 8.68 Comm | 0.18276 | 0.18276 | 0.18276 | 0.0 | 3.75 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.01 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.03 Other | | 0.5442 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 162395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162395 -1964.5172 -1964.5172 -6534.6822 686.91676 92.527777 -20383.491 -1964.5172 0 162400 -1964.5967 -1964.5967 -7476.1153 -3696.6139 -3498.4248 -15233.307 -1964.5967 0 162500 -1964.6414 -1964.6414 83.702091 406.30985 51.74087 -206.94444 -1964.6414 0 162600 -1964.6435 -1964.6435 42.307371 86.258238 14.527274 26.136602 -1964.6435 0 162700 -1964.6435 -1964.6435 -5.9413837 -3.4086453 3.2746815 -17.690187 -1964.6435 0 162800 -1964.6435 -1964.6435 0.64546562 0.94318171 6.7349653 -5.7417502 -1964.6435 0 162900 -1964.6435 -1964.6435 0.24495503 -0.44293562 -1.5581029 2.7359037 -1964.6435 0 163000 -1964.6435 -1964.6435 -0.74953745 0.21397532 -1.1852961 -1.2772916 -1964.6435 0 163100 -1964.6435 -1964.6435 -0.29375909 -0.3379942 -0.16191427 -0.3813688 -1964.6435 0 163200 -1964.6435 -1964.6435 -0.11610481 -0.08271458 0.062886473 -0.32848632 -1964.6435 0 163300 -1964.6435 -1964.6435 -0.0043508708 0.0011753105 -0.01368276 -0.00054516241 -1964.6435 0 163400 -1964.6435 -1964.6435 0.00079105054 0.0019137776 0.0024337713 -0.0019743973 -1964.6435 0 163500 -1964.6435 -1964.6435 2.1996164e-05 0.00099658625 -0.00097296515 4.2367399e-05 -1964.6435 0 163557 -1964.6435 -1964.6435 2.0306882e-09 5.8644672e-08 -6.462534e-08 1.2072732e-08 -1964.6435 0 Loop time of 4.0029 on 1 procs for 1162 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 = -1964.51716454 -1964.64350091 -1964.64350091 Force two-norm initial, final = 18.5232 1.16932e-10 Force max component initial, final = 17.7324 5.61932e-11 Final line search alpha, max atom move = 1 5.61932e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9235 | 2.9235 | 2.9235 | 0.0 | 73.04 Neigh | 0.58395 | 0.58395 | 0.58395 | 0.0 | 14.59 Comm | 0.18097 | 0.18097 | 0.18097 | 0.0 | 4.52 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.03 Other | | 0.3129 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 163557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163557 -1965.8589 -1965.8589 -7426.7911 193.1448 72.802417 -22546.32 -1965.8589 0 163600 -1966.0032 -1966.0032 163.85801 214.77728 -48.234017 325.03077 -1966.0032 0 163700 -1966.0149 -1966.0149 -33.192519 1.7657595 -75.406824 -25.936493 -1966.0149 0 163800 -1966.0152 -1966.0152 16.674952 23.623495 24.5652 1.8361594 -1966.0152 0 163900 -1966.0153 -1966.0153 -4.6004989 6.2796352 -23.6266 3.5454681 -1966.0153 0 164000 -1966.0153 -1966.0153 -0.41446187 0.35833735 -2.382909 0.78118603 -1966.0153 0 164100 -1966.0153 -1966.0153 -0.44863733 -0.35145318 -0.34949478 -0.64496404 -1966.0153 0 164145 -1966.0153 -1966.0153 -0.42300235 -0.49010649 -0.39021707 -0.38868349 -1966.0153 0 Loop time of 2.36114 on 1 procs for 588 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 = -1965.85893591 -1966.01528166 -1966.01528166 Force two-norm initial, final = 20.4818 0.0007866 Force max component initial, final = 19.6034 0.000425844 Final line search alpha, max atom move = 1 0.000425844 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 62.73 Neigh | 0.57128 | 0.57128 | 0.57128 | 0.0 | 24.20 Comm | 0.063294 | 0.063294 | 0.063294 | 0.0 | 2.68 Output | 0.020221 | 0.020221 | 0.020221 | 0.0 | 0.86 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.03 Other | | 0.2246 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 164145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164145 -1967.35 -1967.35 -8007.5861 -338.88968 325.17326 -24009.042 -1967.35 0 164200 -1967.5253 -1967.5253 -309.73289 -772.0018 333.30599 -490.50285 -1967.5253 0 164300 -1967.5318 -1967.5318 -105.27718 208.65207 -523.17266 -1.3109588 -1967.5318 0 164400 -1967.5319 -1967.5319 -4.9865929 -7.1209887 -11.101287 3.2624973 -1967.5319 0 164500 -1967.5319 -1967.5319 -2.0123877 -0.92488356 -3.2858586 -1.8264209 -1967.5319 0 164600 -1967.5319 -1967.5319 -0.0041145876 -0.54777195 -1.6622564 2.1976846 -1967.5319 0 164700 -1967.5319 -1967.5319 0.26977352 0.81805716 -0.00060340443 -0.0081331813 -1967.5319 0 164800 -1967.5319 -1967.5319 0.052797003 0.14473898 -0.015621485 0.02927351 -1967.5319 0 164900 -1967.5319 -1967.5319 -0.02345963 -0.033921305 -0.019184622 -0.017272964 -1967.5319 0 165000 -1967.5319 -1967.5319 -0.014292023 -0.021001407 -0.022736966 0.00086230346 -1967.5319 0 165100 -1967.5319 -1967.5319 0.00089266441 0.0010425203 -7.0464931e-05 0.0017059379 -1967.5319 0 165200 -1967.5319 -1967.5319 7.5564665e-06 -2.6071556e-05 -3.1041785e-06 5.1845134e-05 -1967.5319 0 165300 -1967.5319 -1967.5319 1.2822652e-08 -2.0942168e-08 7.2365031e-08 -1.2954908e-08 -1967.5319 0 165304 -1967.5319 -1967.5319 -5.6227318e-09 -6.3028998e-08 -4.2092829e-08 8.8253631e-08 -1967.5319 0 Loop time of 3.87132 on 1 procs for 1159 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 = -1967.35000364 -1967.53188507 -1967.53188507 Force two-norm initial, final = 21.8311 1.72822e-10 Force max component initial, final = 20.8629 7.6693e-11 Final line search alpha, max atom move = 1 7.6693e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9646 | 2.9646 | 2.9646 | 0.0 | 76.58 Neigh | 0.39679 | 0.39679 | 0.39679 | 0.0 | 10.25 Comm | 0.17145 | 0.17145 | 0.17145 | 0.0 | 4.43 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.016946 | 0.016946 | 0.016946 | 0.0 | 0.44 Other | | 0.3212 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 165304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165304 -1968.9441 -1968.9441 -8446.6554 -1220.8576 620.7492 -24739.858 -1968.9441 0 165400 -1969.1372 -1969.1372 -771.88838 -482.35057 -222.16368 -1611.1509 -1969.1372 0 165500 -1969.1399 -1969.1399 48.705488 85.100014 -15.902178 76.918628 -1969.1399 0 165600 -1969.1399 -1969.1399 59.351702 2.9465174 93.644238 81.464351 -1969.1399 0 165700 -1969.14 -1969.14 21.356334 25.931054 24.712287 13.42566 -1969.14 0 165793 -1969.14 -1969.14 0.16724116 0.63828181 -0.32432952 0.18777119 -1969.14 0 Loop time of 1.91635 on 1 procs for 489 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 = -1968.94408309 -1969.13996062 -1969.13996062 Force two-norm initial, final = 22.5316 0.000652475 Force max component initial, final = 21.4847 0.00055389 Final line search alpha, max atom move = 1 0.00055389 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2713 | 1.2713 | 1.2713 | 0.0 | 66.34 Neigh | 0.44455 | 0.44455 | 0.44455 | 0.0 | 23.20 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 5.34 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.03 Other | | 0.09749 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 208 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 : 165793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165793 -1970.5485 -1970.5485 -8227.2682 -2222.5025 1291.618 -23750.92 -1970.5485 0 165800 -1970.6738 -1970.6738 1283.8884 2352.1061 1193.4117 306.14739 -1970.6738 0 165900 -1970.7323 -1970.7323 -580.75757 -262.72124 198.47357 -1678.025 -1970.7323 0 166000 -1970.7335 -1970.7335 -48.038802 36.785057 -139.61862 -41.282844 -1970.7335 0 166100 -1970.7336 -1970.7336 6.603593 -6.0487683 16.533609 9.3259388 -1970.7336 0 166200 -1970.7336 -1970.7336 2.2271778 5.8988247 -2.4349892 3.2176978 -1970.7336 0 166300 -1970.7336 -1970.7336 -0.52400822 -0.3276419 -0.026892114 -1.2174906 -1970.7336 0 166400 -1970.7336 -1970.7336 -0.011328275 -0.1356052 -0.05073427 0.15235464 -1970.7336 0 166401 -1970.7336 -1970.7336 -0.17808142 -0.40793385 0.20044249 -0.32675289 -1970.7336 0 Loop time of 2.30718 on 1 procs for 608 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 = -1970.54848392 -1970.73357674 -1970.73357674 Force two-norm initial, final = 21.7476 0.000488947 Force max component initial, final = 20.6131 0.0003538 Final line search alpha, max atom move = 1 0.0003538 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.522 | 1.522 | 1.522 | 0.0 | 65.97 Neigh | 0.52306 | 0.52306 | 0.52306 | 0.0 | 22.67 Comm | 0.093354 | 0.093354 | 0.093354 | 0.0 | 4.05 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.03 Other | | 0.1679 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60170 ave 60170 max 60170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60170 Ave neighs/atom = 518.707 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166401 -1972.0108 -1972.0108 -7506.9118 -3511.1728 2106.141 -21115.704 -1972.0108 0 166500 -1972.1545 -1972.1545 800.91096 1528.1921 -128.13379 1002.6745 -1972.1545 0 166600 -1972.1558 -1972.1558 22.762164 -26.755595 107.46458 -12.422494 -1972.1558 0 166700 -1972.1559 -1972.1559 -7.020484 6.684043 -8.4110032 -19.334492 -1972.1559 0 166800 -1972.1559 -1972.1559 -41.821314 -11.138106 -69.210429 -45.115407 -1972.1559 0 166900 -1972.1559 -1972.1559 -0.15919727 0.28383551 0.025350479 -0.78677779 -1972.1559 0 167000 -1972.1559 -1972.1559 -0.11287109 -0.028848252 0.093381586 -0.4031466 -1972.1559 0 167023 -1972.1559 -1972.1559 0.17625424 0.14080321 0.18303929 0.20492023 -1972.1559 0 Loop time of 2.40836 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 = -1972.01080021 -1972.15588514 -1972.15588514 Force two-norm initial, final = 19.5576 0.000277259 Force max component initial, final = 18.3155 0.000177765 Final line search alpha, max atom move = 1 0.000177765 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6874 | 1.6874 | 1.6874 | 0.0 | 70.06 Neigh | 0.44542 | 0.44542 | 0.44542 | 0.0 | 18.49 Comm | 0.06376 | 0.06376 | 0.06376 | 0.0 | 2.65 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.03 Other | | 0.2109 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60250 ave 60250 max 60250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60250 Ave neighs/atom = 519.397 Neighbor list builds = 229 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 : 167023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167023 -1973.1368 -1973.1368 -5679.5439 -4717.0004 3317.7588 -15639.39 -1973.1368 0 167100 -1973.2161 -1973.2161 319.07234 658.25171 -67.175862 366.14118 -1973.2161 0 167200 -1973.2171 -1973.2171 -27.83966 -32.354104 4.7723702 -55.937245 -1973.2171 0 167300 -1973.2171 -1973.2171 -13.061469 -43.004309 -6.4852732 10.305176 -1973.2171 0 167400 -1973.2171 -1973.2171 0.75527063 1.1047441 0.72127528 0.43979255 -1973.2171 0 167500 -1973.2171 -1973.2171 0.20053893 -0.076804921 0.33221365 0.34620805 -1973.2171 0 167600 -1973.2171 -1973.2171 0.51559935 -0.21245202 1.0624802 0.69676992 -1973.2171 0 167700 -1973.2171 -1973.2171 0.17166105 0.25676466 0.30215197 -0.043933457 -1973.2171 0 167800 -1973.2171 -1973.2171 0.19006744 0.31361388 0.17409576 0.082492672 -1973.2171 0 167900 -1973.2171 -1973.2171 0.30865126 0.2328973 0.43346149 0.259595 -1973.2171 0 168000 -1973.2171 -1973.2171 0.32226142 0.34469238 0.43914408 0.18294779 -1973.2171 0 168100 -1973.2171 -1973.2171 0.02129259 0.0066189645 0.049872505 0.0073863001 -1973.2171 0 168200 -1973.2171 -1973.2171 -0.026843963 -0.013461775 -0.028739031 -0.038331084 -1973.2171 0 168207 -1973.2171 -1973.2171 0.011344971 0.026217323 -0.018335537 0.026153128 -1973.2171 0 Loop time of 3.88817 on 1 procs for 1184 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 = -1973.13679769 -1973.21712739 -1973.21712739 Force two-norm initial, final = 15.1189 3.62586e-05 Force max component initial, final = 13.5586 2.27224e-05 Final line search alpha, max atom move = 1 2.27224e-05 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9757 | 2.9757 | 2.9757 | 0.0 | 76.53 Neigh | 0.40663 | 0.40663 | 0.40663 | 0.0 | 10.46 Comm | 0.13452 | 0.13452 | 0.13452 | 0.0 | 3.46 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.03 Other | | 0.3697 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60346 ave 60346 max 60346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60346 Ave neighs/atom = 520.224 Neighbor list builds = 180 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 : 168207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168207 -1973.7504 -1973.7504 -3289.7911 -5812.7883 4442.6408 -8499.2258 -1973.7504 0 168300 -1973.7727 -1973.7727 -10.851782 338.73775 -232.972 -138.32109 -1973.7727 0 168400 -1973.7733 -1973.7733 5.9356382 4.1138184 20.572753 -6.8796565 -1973.7733 0 168500 -1973.7733 -1973.7733 1.857553 2.0474308 1.4738991 2.0513289 -1973.7733 0 168600 -1973.7733 -1973.7733 1.3561148 1.9818814 0.74820123 1.3382617 -1973.7733 0 168700 -1973.7733 -1973.7733 0.073067871 -0.38680855 0.49860932 0.10740284 -1973.7733 0 168800 -1973.7733 -1973.7733 0.20197857 0.095269723 0.42555585 0.085110131 -1973.7733 0 168900 -1973.7733 -1973.7733 -0.061133405 -0.033916268 0.024502024 -0.17398597 -1973.7733 0 169000 -1973.7733 -1973.7733 -0.0030382595 -0.003108965 -0.0026662047 -0.0033396087 -1973.7733 0 169100 -1973.7733 -1973.7733 -0.00012567636 -1.7136474e-05 -0.00018979993 -0.00017009269 -1973.7733 0 169166 -1973.7733 -1973.7733 -7.2963645e-07 -3.1190576e-06 1.3465573e-06 -4.1640903e-07 -1973.7733 0 Loop time of 3.26687 on 1 procs for 959 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 = -1973.75038128 -1973.77332512 -1973.77332512 Force two-norm initial, final = 10.0072 3.01677e-09 Force max component initial, final = 7.36583 2.70308e-09 Final line search alpha, max atom move = 1 2.70308e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4014 | 2.4014 | 2.4014 | 0.0 | 73.51 Neigh | 0.39591 | 0.39591 | 0.39591 | 0.0 | 12.12 Comm | 0.16819 | 0.16819 | 0.16819 | 0.0 | 5.15 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.03 Other | | 0.3001 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 197 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 : 169166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169166 -1973.7997 -1973.7997 -192.77828 -5863.785 5610.393 -324.94284 -1973.7997 0 169200 -1973.8009 -1973.8009 15.662927 -2.942513 22.508373 27.422921 -1973.8009 0 169300 -1973.8009 -1973.8009 0.52388936 3.5347161 -1.2444597 -0.7185883 -1973.8009 0 169400 -1973.8009 -1973.8009 -0.8036534 0.51035042 -1.4125937 -1.5087169 -1973.8009 0 169500 -1973.8009 -1973.8009 0.05147477 -0.45712983 0.24846811 0.36308603 -1973.8009 0 169600 -1973.8009 -1973.8009 -0.037776246 -0.043322716 -0.043911783 -0.026094239 -1973.8009 0 169700 -1973.8009 -1973.8009 -0.00056644701 -0.00027055174 -0.0010972872 -0.00033150207 -1973.8009 0 169800 -1973.8009 -1973.8009 7.3302492e-06 0.00031957551 -0.00010740476 -0.00019018001 -1973.8009 0 169900 -1973.8009 -1973.8009 1.8224756e-07 2.0460014e-06 -1.971063e-06 4.7180432e-07 -1973.8009 0 169940 -1973.8009 -1973.8009 1.8588281e-07 2.0648818e-07 2.6852608e-07 8.2634162e-08 -1973.8009 0 Loop time of 2.44061 on 1 procs for 774 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 = -1973.79966734 -1973.80091061 -1973.80091061 Force two-norm initial, final = 7.03816 3.98883e-10 Force max component initial, final = 5.08087 2.32614e-10 Final line search alpha, max atom move = 1 2.32614e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0255 | 2.0255 | 2.0255 | 0.0 | 82.99 Neigh | 0.091762 | 0.091762 | 0.091762 | 0.0 | 3.76 Comm | 0.044472 | 0.044472 | 0.044472 | 0.0 | 1.82 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.03 Other | | 0.2779 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169940 -1973.2842 -1973.2842 3115.6042 631.03556 610.46097 8105.3162 -1973.2842 0 170000 -1973.3021 -1973.3021 75.56041 19.245769 244.2606 -36.825135 -1973.3021 0 170100 -1973.3029 -1973.3029 -13.019796 -85.911868 32.432832 14.419647 -1973.3029 0 170200 -1973.3029 -1973.3029 2.8294186 5.9364041 -1.1561071 3.7079588 -1973.3029 0 170300 -1973.3029 -1973.3029 -0.14388576 0.47649175 -0.3198627 -0.58828633 -1973.3029 0 170400 -1973.3029 -1973.3029 -0.37015651 -0.82064976 -0.34742657 0.0576068 -1973.3029 0 170500 -1973.3029 -1973.3029 -0.16066068 -0.4884144 0.036805264 -0.030372915 -1973.3029 0 170600 -1973.3029 -1973.3029 0.0093182437 0.077699478 -0.10446765 0.054722898 -1973.3029 0 170700 -1973.3029 -1973.3029 -0.0015969762 -0.0088862145 -0.0035137293 0.0076090153 -1973.3029 0 170800 -1973.3029 -1973.3029 -0.00033490901 -0.00030257192 -0.00035664842 -0.00034550669 -1973.3029 0 170900 -1973.3029 -1973.3029 -1.0148947e-06 1.9160919e-07 -6.2118422e-07 -2.6151089e-06 -1973.3029 0 170987 -1973.3029 -1973.3029 -1.606991e-07 3.4760153e-08 -3.3221227e-07 -1.8464517e-07 -1973.3029 0 Loop time of 3.49175 on 1 procs for 1047 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 = -1973.28424354 -1973.30287239 -1973.30287239 Force two-norm initial, final = 7.43012 3.36634e-10 Force max component initial, final = 7.02304 2.87908e-10 Final line search alpha, max atom move = 1 2.87908e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6528 | 2.6528 | 2.6528 | 0.0 | 75.97 Neigh | 0.31738 | 0.31738 | 0.31738 | 0.0 | 9.09 Comm | 0.14117 | 0.14117 | 0.14117 | 0.0 | 4.04 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.03 Other | | 0.379 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 170987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170987 -1972.7943 -1972.7943 2873.7111 -5064.4576 5683.4517 8002.1392 -1972.7943 0 171000 -1972.8101 -1972.8101 -276.8764 66.686998 -304.10462 -593.21159 -1972.8101 0 171100 -1972.8135 -1972.8135 -515.98152 -641.97039 -542.65428 -363.31989 -1972.8135 0 171200 -1972.8137 -1972.8137 -32.346829 -163.97181 54.911699 12.019619 -1972.8137 0 171300 -1972.8137 -1972.8137 -1.3722102 2.2763951 -0.69868923 -5.6943366 -1972.8137 0 171400 -1972.8137 -1972.8137 0.020679156 0.15559149 0.30842962 -0.40198364 -1972.8137 0 171425 -1972.8137 -1972.8137 0.14421309 0.11089686 -0.092166283 0.4139087 -1972.8137 0 Loop time of 1.70593 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 = -1972.79426942 -1972.81367716 -1972.81367716 Force two-norm initial, final = 9.84622 0.000482825 Force max component initial, final = 6.9348 0.000358683 Final line search alpha, max atom move = 1 0.000358683 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0336 | 1.0336 | 1.0336 | 0.0 | 60.59 Neigh | 0.43638 | 0.43638 | 0.43638 | 0.0 | 25.58 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 6.08 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.03 Other | | 0.1315 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60346 ave 60346 max 60346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60346 Ave neighs/atom = 520.224 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 : 171425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171425 -1972.082 -1972.082 4157.8973 -4484.797 5447.3039 11511.185 -1972.082 0 171500 -1972.1194 -1972.1194 226.36999 -52.483996 205.66553 525.92842 -1972.1194 0 171600 -1972.1198 -1972.1198 -5.7383481 -29.267412 37.874089 -25.821721 -1972.1198 0 171700 -1972.1198 -1972.1198 -2.0998496 -2.3226875 -1.7737337 -2.2031275 -1972.1198 0 171800 -1972.1198 -1972.1198 -3.4130696 -3.1655291 -3.8684772 -3.2052024 -1972.1198 0 171900 -1972.1198 -1972.1198 1.0290142 1.3089281 0.55236497 1.2257494 -1972.1198 0 172000 -1972.1198 -1972.1198 -0.015397153 -0.14953681 -0.18836017 0.29170553 -1972.1198 0 172100 -1972.1198 -1972.1198 -0.046557841 0.038329664 -0.072269526 -0.10573366 -1972.1198 0 172200 -1972.1198 -1972.1198 -0.0021795198 0.0094004907 0.017792899 -0.033731949 -1972.1198 0 172300 -1972.1198 -1972.1198 -2.452443e-05 -0.00084636201 0.00087200075 -9.921203e-05 -1972.1198 0 172400 -1972.1198 -1972.1198 -6.33373e-06 -1.0959748e-05 -5.2798803e-08 -7.9886433e-06 -1972.1198 0 172429 -1972.1198 -1972.1198 -1.3110907e-06 -1.2066475e-06 -2.4644545e-06 -2.6217012e-07 -1972.1198 0 Loop time of 3.42386 on 1 procs for 1004 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 = -1972.08203711 -1972.11981827 -1972.11981827 Force two-norm initial, final = 12.1605 2.40615e-09 Force max component initial, final = 9.9774 2.13629e-09 Final line search alpha, max atom move = 1 2.13629e-09 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5816 | 2.5816 | 2.5816 | 0.0 | 75.40 Neigh | 0.40693 | 0.40693 | 0.40693 | 0.0 | 11.89 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 3.20 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.03 Other | | 0.3245 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 206 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 : 172429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172429 -1971.3293 -1971.3293 4617.7929 -3715.5247 4945.9109 12622.992 -1971.3293 0 172500 -1971.3718 -1971.3718 -404.65513 -54.859744 -671.17431 -487.93133 -1971.3718 0 172600 -1971.3731 -1971.3731 38.259112 25.054824 -34.570516 124.29303 -1971.3731 0 172700 -1971.3731 -1971.3731 11.998153 21.679961 37.910632 -23.596132 -1971.3731 0 172800 -1971.3731 -1971.3731 2.2581818 -1.2760621 6.0716595 1.978948 -1971.3731 0 172900 -1971.3731 -1971.3731 -0.73017497 -1.7863845 0.051216212 -0.45535668 -1971.3731 0 173000 -1971.3731 -1971.3731 -0.004871034 -0.021475866 0.25294648 -0.24608371 -1971.3731 0 173036 -1971.3731 -1971.3731 -0.022002746 -0.21331479 -0.013377392 0.16068394 -1971.3731 0 Loop time of 2.41965 on 1 procs for 607 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 = -1971.32932876 -1971.37313761 -1971.37313761 Force two-norm initial, final = 12.7026 0.000265206 Force max component initial, final = 10.9436 0.000185011 Final line search alpha, max atom move = 1 0.000185011 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5137 | 1.5137 | 1.5137 | 0.0 | 62.56 Neigh | 0.59199 | 0.59199 | 0.59199 | 0.0 | 24.47 Comm | 0.10049 | 0.10049 | 0.10049 | 0.0 | 4.15 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.03 Other | | 0.2126 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 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 : 173036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173036 -1970.6382 -1970.6382 4269.3339 -3096.0965 4117.0354 11787.063 -1970.6382 0 173100 -1970.6752 -1970.6752 273.07361 291.38537 -65.023672 592.85913 -1970.6752 0 173200 -1970.6762 -1970.6762 12.83995 1.4189472 20.82031 16.280592 -1970.6762 0 173300 -1970.6763 -1970.6763 -10.886077 35.992806 -39.626087 -29.02495 -1970.6763 0 173400 -1970.6763 -1970.6763 -0.96677369 -1.3438045 -0.086411874 -1.4701047 -1970.6763 0 173500 -1970.6763 -1970.6763 0.80030635 1.0326112 0.88494582 0.48336203 -1970.6763 0 173600 -1970.6763 -1970.6763 0.085809285 0.21773155 0.093873119 -0.054176811 -1970.6763 0 173700 -1970.6763 -1970.6763 -0.0046552774 0.065921604 0.0028264319 -0.082713868 -1970.6763 0 173800 -1970.6763 -1970.6763 -3.3328079e-06 4.2480526e-05 8.7361823e-05 -0.00013984077 -1970.6763 0 173807 -1970.6763 -1970.6763 2.9339344e-06 8.255717e-06 2.6761651e-06 -2.130079e-06 -1970.6763 0 Loop time of 2.69997 on 1 procs for 771 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 = -1970.6382293 -1970.67625414 -1970.67625414 Force two-norm initial, final = 11.6438 5.35241e-08 Force max component initial, final = 10.2216 9.7411e-09 Final line search alpha, max atom move = 1 9.7411e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8077 | 1.8077 | 1.8077 | 0.0 | 66.95 Neigh | 0.49571 | 0.49571 | 0.49571 | 0.0 | 18.36 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 4.04 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.03 Other | | 0.2865 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 182 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 : 173807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173807 -1970.0639 -1970.0639 3645.7281 -2277.9467 3282.6463 9932.4846 -1970.0639 0 173900 -1970.0909 -1970.0909 -117.56644 -411.97802 14.81806 44.460631 -1970.0909 0 174000 -1970.0911 -1970.0911 -46.643969 3.4276219 -28.481628 -114.8779 -1970.0911 0 174100 -1970.0911 -1970.0911 10.603696 14.128952 12.193027 5.4891079 -1970.0911 0 174200 -1970.0911 -1970.0911 0.15373048 0.037190541 -0.58192959 1.0059305 -1970.0911 0 174300 -1970.0911 -1970.0911 0.32224839 0.31718332 0.34475185 0.30481001 -1970.0911 0 174400 -1970.0911 -1970.0911 0.046409029 0.065061725 0.0023359626 0.071829399 -1970.0911 0 174500 -1970.0911 -1970.0911 0.0063970316 0.0040692555 0.0077232258 0.0073986136 -1970.0911 0 174600 -1970.0911 -1970.0911 -4.7222156e-05 0.00010766462 -0.00030004444 5.0713355e-05 -1970.0911 0 174700 -1970.0911 -1970.0911 -3.7281527e-06 -4.8943295e-06 -3.898414e-06 -2.3917146e-06 -1970.0911 0 174778 -1970.0911 -1970.0911 -7.4591822e-07 -5.7758339e-07 -3.0637422e-07 -1.353797e-06 -1970.0911 0 Loop time of 3.30247 on 1 procs for 971 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 = -1970.06391742 -1970.0910874 -1970.0910874 Force two-norm initial, final = 9.69779 1.31309e-09 Force max component initial, final = 8.61544 1.17425e-09 Final line search alpha, max atom move = 1 1.17425e-09 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 | 77.91 Neigh | 0.34472 | 0.34472 | 0.34472 | 0.0 | 10.44 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 4.27 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.03 Other | | 0.2424 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 174778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174778 -1969.6369 -1969.6369 2705.402 -1635.9919 2295.631 7456.5668 -1969.6369 0 174800 -1969.6502 -1969.6502 -1425.8717 -1777.6902 -1378.9423 -1120.9825 -1969.6502 0 174900 -1969.6521 -1969.6521 -202.36275 -140.10671 -327.93945 -139.04208 -1969.6521 0 175000 -1969.6522 -1969.6522 1.9690473 2.1345807 -4.7230079 8.495569 -1969.6522 0 175100 -1969.6522 -1969.6522 2.0131809 0.9944461 -11.711427 16.756524 -1969.6522 0 175200 -1969.6522 -1969.6522 -0.57902908 -1.7888293 0.307077 -0.2553349 -1969.6522 0 175300 -1969.6522 -1969.6522 -0.15601496 0.74323345 -0.52821147 -0.68306688 -1969.6522 0 175400 -1969.6522 -1969.6522 0.54585961 0.18057437 1.0564497 0.40055476 -1969.6522 0 175500 -1969.6522 -1969.6522 -0.15567897 -0.055262121 -0.1605842 -0.25119058 -1969.6522 0 175600 -1969.6522 -1969.6522 -0.0011307408 -0.0028269439 -8.7590289e-05 -0.00047768816 -1969.6522 0 175700 -1969.6522 -1969.6522 -8.8509729e-06 8.2719818e-05 -0.00022107468 0.00011180195 -1969.6522 0 175800 -1969.6522 -1969.6522 -2.2015377e-08 -6.703919e-07 -8.6873152e-08 6.9121892e-07 -1969.6522 0 175842 -1969.6522 -1969.6522 1.0842489e-07 5.97234e-08 1.2899299e-07 1.3655827e-07 -1969.6522 0 Loop time of 3.62563 on 1 procs for 1064 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 = -1969.63694532 -1969.6521677 -1969.6521677 Force two-norm initial, final = 7.22228 1.83815e-10 Force max component initial, final = 6.46924 1.18474e-10 Final line search alpha, max atom move = 1 1.18474e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8659 | 2.8659 | 2.8659 | 0.0 | 79.05 Neigh | 0.33644 | 0.33644 | 0.33644 | 0.0 | 9.28 Comm | 0.078986 | 0.078986 | 0.078986 | 0.0 | 2.18 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.03 Other | | 0.3428 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 176 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 : 175842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175842 -1969.3707 -1969.3707 1661.0979 -1044.4233 1377.1169 4650.6001 -1969.3707 0 175900 -1969.3765 -1969.3765 -77.457949 -55.064317 -54.136097 -123.17343 -1969.3765 0 176000 -1969.3767 -1969.3767 4.0939797 35.183682 -18.605784 -4.2959587 -1969.3767 0 176100 -1969.3767 -1969.3767 -9.3683069 -3.0079144 -6.2833588 -18.813648 -1969.3767 0 176200 -1969.3767 -1969.3767 1.2690127 -0.34565725 2.1017498 2.0509457 -1969.3767 0 176300 -1969.3767 -1969.3767 -0.099786221 -0.027322457 -0.1125522 -0.15948401 -1969.3767 0 176400 -1969.3767 -1969.3767 -0.0026722472 -0.010489335 0.0079784675 -0.005505874 -1969.3767 0 176500 -1969.3767 -1969.3767 -6.0745867e-06 -2.0056841e-05 2.0445726e-05 -1.8612646e-05 -1969.3767 0 176600 -1969.3767 -1969.3767 -2.9967487e-07 1.0000267e-06 2.0695719e-06 -3.9686232e-06 -1969.3767 0 176605 -1969.3767 -1969.3767 -6.838826e-07 -1.2538062e-06 -2.0860322e-07 -5.8923844e-07 -1969.3767 0 Loop time of 2.49925 on 1 procs for 763 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 = -1969.37074538 -1969.37674976 -1969.37674976 Force two-norm initial, final = 4.49605 1.28587e-09 Force max component initial, final = 4.03547 1.08811e-09 Final line search alpha, max atom move = 1 1.08811e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7964 | 1.7964 | 1.7964 | 0.0 | 71.88 Neigh | 0.30687 | 0.30687 | 0.30687 | 0.0 | 12.28 Comm | 0.13103 | 0.13103 | 0.13103 | 0.0 | 5.24 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.03 Other | | 0.264 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 122 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 : 176605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176605 -1969.2721 -1969.2721 634.9621 -375.24409 519.26174 1760.8686 -1969.2721 0 176700 -1969.273 -1969.273 42.784017 -52.260133 26.215656 154.39653 -1969.273 0 176800 -1969.273 -1969.273 4.599897 -0.52471356 16.036333 -1.7119282 -1969.273 0 176900 -1969.273 -1969.273 -0.11155018 0.66174134 -0.048414566 -0.94797732 -1969.273 0 177000 -1969.273 -1969.273 -0.026315676 -0.019406212 -0.038685623 -0.020855193 -1969.273 0 177100 -1969.273 -1969.273 0.0076698808 -0.0084923852 0.027503157 0.0039988705 -1969.273 0 177200 -1969.273 -1969.273 0.0042370881 0.0091515028 0.0058696006 -0.0023098391 -1969.273 0 177300 -1969.273 -1969.273 0.00033995175 0.0012967913 -6.2870249e-05 -0.00021406583 -1969.273 0 177400 -1969.273 -1969.273 -8.5956686e-05 -0.00010474621 -9.776086e-05 -5.5362983e-05 -1969.273 0 177489 -1969.273 -1969.273 2.5832953e-07 4.4263136e-08 6.0513606e-07 1.2558941e-07 -1969.273 0 Loop time of 2.84124 on 1 procs for 884 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 = -1969.27213628 -1969.27301419 -1969.27301419 Force two-norm initial, final = 1.69892 5.7424e-10 Force max component initial, final = 1.52812 5.25168e-10 Final line search alpha, max atom move = 1 5.25168e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2242 | 2.2242 | 2.2242 | 0.0 | 78.28 Neigh | 0.22232 | 0.22232 | 0.22232 | 0.0 | 7.82 Comm | 0.13347 | 0.13347 | 0.13347 | 0.0 | 4.70 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.03 Other | | 0.2601 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 177489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177489 -1969.3424 -1969.3424 -310.51416 270.54933 -182.08339 -1020.0084 -1969.3424 0 177500 -1969.3427 -1969.3427 -229.90943 -571.66668 -214.67668 96.615068 -1969.3427 0 177600 -1969.3427 -1969.3427 13.639605 30.818359 -3.0708486 13.171306 -1969.3427 0 177700 -1969.3427 -1969.3427 -3.6326778 -6.675487 -1.3352112 -2.8873352 -1969.3427 0 177800 -1969.3427 -1969.3427 0.47378451 0.14187461 0.69775548 0.58172345 -1969.3427 0 177900 -1969.3427 -1969.3427 0.053602259 0.040532842 0.052182719 0.068091215 -1969.3427 0 178000 -1969.3427 -1969.3427 -9.6895378e-05 4.1473997e-05 -0.00021051716 -0.00012164297 -1969.3427 0 178078 -1969.3427 -1969.3427 -4.6239347e-08 -1.5110428e-07 -3.6978595e-08 4.9364832e-08 -1969.3427 0 Loop time of 1.91693 on 1 procs for 589 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 = -1969.3424029 -1969.34272905 -1969.34272905 Force two-norm initial, final = 0.977087 1.48659e-10 Force max component initial, final = 0.885219 1.31133e-10 Final line search alpha, max atom move = 1 1.31133e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4368 | 1.4368 | 1.4368 | 0.0 | 74.95 Neigh | 0.16768 | 0.16768 | 0.16768 | 0.0 | 8.75 Comm | 0.097422 | 0.097422 | 0.097422 | 0.0 | 5.08 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.03 Other | | 0.2143 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 178078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178078 -1969.5809 -1969.5809 -1478.7645 750.89354 -1189.9082 -3997.2789 -1969.5809 0 178100 -1969.5848 -1969.5848 102.66695 124.7443 90.67942 92.577139 -1969.5848 0 178200 -1969.5854 -1969.5854 38.378092 1.781195 84.11753 29.23555 -1969.5854 0 178300 -1969.5854 -1969.5854 -0.74119119 -4.9314395 1.6901987 1.0176672 -1969.5854 0 178400 -1969.5854 -1969.5854 1.09361 2.7277488 -1.4784713 2.0315524 -1969.5854 0 178500 -1969.5854 -1969.5854 0.26224098 0.2099708 0.3382024 0.23854974 -1969.5854 0 178600 -1969.5854 -1969.5854 -0.0014109988 -0.0012662157 -0.00083188453 -0.0021348962 -1969.5854 0 178700 -1969.5854 -1969.5854 -6.9604737e-05 -4.0166224e-05 -0.00012524453 -4.3403455e-05 -1969.5854 0 178800 -1969.5854 -1969.5854 1.8785776e-06 3.1862252e-06 1.9762381e-06 4.7326932e-07 -1969.5854 0 178900 -1969.5854 -1969.5854 -3.8780528e-08 2.230201e-07 -1.9921613e-08 -3.1944007e-07 -1969.5854 0 178947 -1969.5854 -1969.5854 -7.1139447e-08 -1.7304366e-07 -2.8243726e-07 2.4206258e-07 -1969.5854 0 Loop time of 3.01033 on 1 procs for 869 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.58091075 -1969.58536839 -1969.58536839 Force two-norm initial, final = 3.83247 3.75143e-10 Force max component initial, final = 3.46899 2.45089e-10 Final line search alpha, max atom move = 1 2.45089e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3782 | 2.3782 | 2.3782 | 0.0 | 79.00 Neigh | 0.34462 | 0.34462 | 0.34462 | 0.0 | 11.45 Comm | 0.09074 | 0.09074 | 0.09074 | 0.0 | 3.01 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.03 Other | | 0.1956 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 178947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178947 -1969.9817 -1969.9817 -2283.5344 1557.2455 -1951.6543 -6456.1944 -1969.9817 0 179000 -1969.9937 -1969.9937 192.40791 173.30783 118.11304 285.80285 -1969.9937 0 179100 -1969.994 -1969.994 -8.5025974 -31.203999 -23.018376 28.714583 -1969.994 0 179200 -1969.994 -1969.994 -2.7859203 -2.0898929 -0.69739937 -5.5704688 -1969.994 0 179300 -1969.994 -1969.994 13.763665 20.135424 13.240471 7.9151005 -1969.994 0 179400 -1969.994 -1969.994 -0.41049045 -0.90929868 0.29317766 -0.61535034 -1969.994 0 179500 -1969.994 -1969.994 -0.27391344 -0.36882008 0.30725709 -0.76017734 -1969.994 0 179600 -1969.994 -1969.994 0.067427816 0.13791897 0.075157991 -0.01079351 -1969.994 0 179700 -1969.994 -1969.994 0.00064013918 0.0013229158 0.0011995059 -0.00060200416 -1969.994 0 179800 -1969.994 -1969.994 2.8868292e-07 1.4173489e-06 -1.2113533e-06 6.6005316e-07 -1969.994 0 179894 -1969.994 -1969.994 -4.4741056e-07 -7.0373454e-07 -8.5923793e-07 2.2074078e-07 -1969.994 0 Loop time of 3.34601 on 1 procs for 947 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 = -1969.98173612 -1969.99403831 -1969.99403831 Force two-norm initial, final = 6.26851 9.85665e-10 Force max component initial, final = 5.6024 7.45516e-10 Final line search alpha, max atom move = 1 7.45516e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4918 | 2.4918 | 2.4918 | 0.0 | 74.47 Neigh | 0.41509 | 0.41509 | 0.41509 | 0.0 | 12.41 Comm | 0.15516 | 0.15516 | 0.15516 | 0.0 | 4.64 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Other | | 0.2827 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 179894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179894 -1970.5305 -1970.5305 -3209.4324 1959.3982 -2776.6755 -8811.02 -1970.5305 0 179900 -1970.5462 -1970.5462 -1066.27 -822.07634 -1525.1938 -851.53984 -1970.5462 0 180000 -1970.5535 -1970.5535 69.283759 -1.6919108 61.167971 148.37522 -1970.5535 0 180100 -1970.5535 -1970.5535 -14.375178 -16.171072 -16.410588 -10.543875 -1970.5535 0 180200 -1970.5535 -1970.5535 4.9619422 8.1132623 1.4716271 5.3009372 -1970.5535 0 180300 -1970.5535 -1970.5535 0.1513131 0.24271629 -0.3873035 0.59852652 -1970.5535 0 180400 -1970.5535 -1970.5535 -0.3330293 -0.80676089 0.24478087 -0.43710787 -1970.5535 0 180500 -1970.5535 -1970.5535 0.0047168966 -0.056373667 -0.0042422389 0.074766595 -1970.5535 0 180600 -1970.5535 -1970.5535 0.0095617184 0.009371913 0.0087927147 0.010520528 -1970.5535 0 180700 -1970.5535 -1970.5535 -3.3973937e-05 -0.0001112871 2.3871221e-05 -1.4505926e-05 -1970.5535 0 180796 -1970.5535 -1970.5535 5.7877556e-07 2.3871537e-06 1.1698559e-06 -1.8206829e-06 -1970.5535 0 Loop time of 3.04647 on 1 procs for 902 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 = -1970.53047666 -1970.55353857 -1970.55353857 Force two-norm initial, final = 8.54734 2.98957e-09 Force max component initial, final = 7.64469 2.0706e-09 Final line search alpha, max atom move = 1 2.0706e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3507 | 2.3507 | 2.3507 | 0.0 | 77.16 Neigh | 0.30348 | 0.30348 | 0.30348 | 0.0 | 9.96 Comm | 0.12374 | 0.12374 | 0.12374 | 0.0 | 4.06 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.03 Other | | 0.2673 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 133 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 : 180796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180796 -1971.2009 -1971.2009 -3780.6151 2638.524 -3520.6291 -10459.74 -1971.2009 0 180800 -1971.2186 -1971.2186 -1269.1108 3462.5387 4813.0607 -12082.932 -1971.2186 0 180900 -1971.2344 -1971.2344 41.852031 50.252236 14.696051 60.607808 -1971.2344 0 181000 -1971.2347 -1971.2347 1.872131 -4.0468965 -3.9024576 13.565747 -1971.2347 0 181100 -1971.2347 -1971.2347 2.1943986 0.67614111 0.13791148 5.7691433 -1971.2347 0 181200 -1971.2347 -1971.2347 3.5207716 5.9346765 1.5916865 3.0359518 -1971.2347 0 181300 -1971.2347 -1971.2347 0.84943437 1.200162 0.46373432 0.88440678 -1971.2347 0 181400 -1971.2347 -1971.2347 0.030998459 0.034009997 0.056636861 0.0023485184 -1971.2347 0 181500 -1971.2347 -1971.2347 0.015151162 -0.0083717365 -0.20311392 0.25693914 -1971.2347 0 181600 -1971.2347 -1971.2347 0.0011552492 0.0028459006 -0.0021369976 0.0027568446 -1971.2347 0 181700 -1971.2347 -1971.2347 2.2972727e-06 3.7349943e-06 -1.6263576e-07 3.3194597e-06 -1971.2347 0 181800 -1971.2347 -1971.2347 9.0487961e-07 1.3234918e-06 1.189134e-06 2.0201296e-07 -1971.2347 0 181873 -1971.2347 -1971.2347 3.5241653e-08 2.197941e-07 -4.7801182e-09 -1.0928902e-07 -1971.2347 0 Loop time of 3.60923 on 1 procs for 1077 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 = -1971.20094103 -1971.2346908 -1971.2346908 Force two-norm initial, final = 10.2698 2.15217e-10 Force max component initial, final = 9.07331 1.90595e-10 Final line search alpha, max atom move = 1 1.90595e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7941 | 2.7941 | 2.7941 | 0.0 | 77.42 Neigh | 0.34743 | 0.34743 | 0.34743 | 0.0 | 9.63 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 3.01 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.03 Other | | 0.3575 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 181873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181873 -1971.9422 -1971.9422 -4187.199 3205.1823 -4256.3515 -11510.428 -1971.9422 0 181900 -1971.9789 -1971.9789 -364.85678 -394.02742 -218.67884 -481.86408 -1971.9789 0 182000 -1971.9827 -1971.9827 -8.4515389 56.353188 23.072163 -104.77997 -1971.9827 0 182100 -1971.9828 -1971.9828 3.0644728 -7.5135953 -1.7832649 18.490278 -1971.9828 0 182200 -1971.9828 -1971.9828 2.6921012 2.6505888 2.0094231 3.4162919 -1971.9828 0 182300 -1971.9828 -1971.9828 -6.1376035 -19.055048 3.0907031 -2.4484657 -1971.9828 0 182400 -1971.9828 -1971.9828 0.023350662 0.018930701 0.034115969 0.017005317 -1971.9828 0 182500 -1971.9828 -1971.9828 -0.00066274148 -0.00020697939 -0.00035361034 -0.0014276347 -1971.9828 0 182600 -1971.9828 -1971.9828 -9.188198e-08 -7.3854021e-07 -6.1990595e-07 1.0828002e-06 -1971.9828 0 182681 -1971.9828 -1971.9828 2.2021055e-08 9.9424343e-08 3.6870919e-08 -7.0232096e-08 -1971.9828 0 Loop time of 2.89371 on 1 procs for 808 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 = -1971.94223697 -1971.98277516 -1971.98277516 Force two-norm initial, final = 11.4558 2.35852e-10 Force max component initial, final = 9.98229 8.619e-11 Final line search alpha, max atom move = 1 8.619e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2147 | 2.2147 | 2.2147 | 0.0 | 76.54 Neigh | 0.37044 | 0.37044 | 0.37044 | 0.0 | 12.80 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 4.38 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.03 Other | | 0.1808 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 182681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182681 -1972.6667 -1972.6667 -3988.6192 3928.1437 -4863.5965 -11030.405 -1972.6667 0 182700 -1972.6999 -1972.6999 -305.62539 -202.36816 -320.13091 -394.37708 -1972.6999 0 182800 -1972.7046 -1972.7046 31.562651 129.69787 -7.0760563 -27.933865 -1972.7046 0 182900 -1972.7046 -1972.7046 13.572954 39.44 10.675319 -9.3964559 -1972.7046 0 183000 -1972.7046 -1972.7046 -5.3920412 -18.020452 4.5575655 -2.7132375 -1972.7046 0 183100 -1972.7046 -1972.7046 0.020700394 0.23901959 -0.40227765 0.22535924 -1972.7046 0 183200 -1972.7046 -1972.7046 -0.062190216 0.054166463 -0.057639581 -0.18309753 -1972.7046 0 183300 -1972.7046 -1972.7046 4.6966897e-05 0.00027481748 0.0001227758 -0.00025669259 -1972.7046 0 183400 -1972.7046 -1972.7046 -2.9089366e-06 7.0476856e-05 -2.1806019e-05 -5.7397647e-05 -1972.7046 0 183500 -1972.7046 -1972.7046 3.2874882e-10 -9.0479248e-08 1.667788e-07 -7.531331e-08 -1972.7046 0 183600 -1972.7046 -1972.7046 -7.5151052e-08 -9.6472366e-08 9.4161401e-08 -2.2314219e-07 -1972.7046 0 183618 -1972.7046 -1972.7046 -1.3005447e-08 -7.8929484e-09 -1.9815409e-08 -1.1307985e-08 -1972.7046 0 Loop time of 3.24433 on 1 procs for 937 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 = -1972.66671613 -1972.70460633 -1972.70460633 Force two-norm initial, final = 11.4183 3.19924e-11 Force max component initial, final = 9.5635 1.71783e-11 Final line search alpha, max atom move = 1 1.71783e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4984 | 2.4984 | 2.4984 | 0.0 | 77.01 Neigh | 0.35934 | 0.35934 | 0.35934 | 0.0 | 11.08 Comm | 0.092068 | 0.092068 | 0.092068 | 0.0 | 2.84 Output | 0.019146 | 0.019146 | 0.019146 | 0.0 | 0.59 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.03 Other | | 0.2743 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 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 : 183618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183618 -1973.2357 -1973.2357 -3018.6186 4594.372 -5261.4616 -8388.7663 -1973.2357 0 183700 -1973.2586 -1973.2586 -34.583785 -65.408295 81.403165 -119.74623 -1973.2586 0 183800 -1973.2587 -1973.2587 -10.345463 -17.016375 3.5862575 -17.606272 -1973.2587 0 183900 -1973.2587 -1973.2587 -12.149752 -22.431542 -16.035687 2.0179732 -1973.2587 0 184000 -1973.2587 -1973.2587 0.23098473 0.22551952 0.070699274 0.39673539 -1973.2587 0 184100 -1973.2587 -1973.2587 -0.084175332 0.1633192 -0.050869388 -0.3649758 -1973.2587 0 184200 -1973.2587 -1973.2587 -0.01091862 0.014120898 0.0052500554 -0.052126813 -1973.2587 0 184300 -1973.2587 -1973.2587 -0.0025069165 -0.013103173 -0.0026060184 0.0081884421 -1973.2587 0 184400 -1973.2587 -1973.2587 3.9178183e-07 2.3227651e-06 1.7888464e-06 -2.936266e-06 -1973.2587 0 184486 -1973.2587 -1973.2587 -2.2615935e-07 -1.6291572e-07 -2.101685e-07 -3.0539382e-07 -1973.2587 0 Loop time of 2.97146 on 1 procs for 868 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 = -1973.23571237 -1973.25870782 -1973.25870782 Force two-norm initial, final = 9.76255 4.7196e-10 Force max component initial, final = 7.2714 2.64731e-10 Final line search alpha, max atom move = 1 2.64731e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2358 | 2.2358 | 2.2358 | 0.0 | 75.24 Neigh | 0.34982 | 0.34982 | 0.34982 | 0.0 | 11.77 Comm | 0.076368 | 0.076368 | 0.076368 | 0.0 | 2.57 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.03 Other | | 0.3084 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 184486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184486 -1973.4663 -1973.4663 -1119.9154 5234.4694 -5261.1264 -3333.0892 -1973.4663 0 184500 -1973.4701 -1973.4701 5.0801928 -245.00489 -279.78163 540.0271 -1973.4701 0 184600 -1973.4708 -1973.4708 1.5286393 4.5472028 7.2175238 -7.1788086 -1973.4708 0 184700 -1973.4708 -1973.4708 4.6688761 6.2548087 1.2275969 6.5242227 -1973.4708 0 184800 -1973.4708 -1973.4708 0.078329942 0.28466405 -0.16264066 0.11296643 -1973.4708 0 184900 -1973.4708 -1973.4708 0.00061507547 0.0074083817 0.012624913 -0.018188069 -1973.4708 0 185000 -1973.4708 -1973.4708 4.6769894e-05 -0.0010232297 0.00068723689 0.00047630249 -1973.4708 0 185100 -1973.4708 -1973.4708 1.9728174e-06 1.2472077e-05 -3.255242e-06 -3.2983828e-06 -1973.4708 0 185200 -1973.4708 -1973.4708 3.1720301e-07 -5.1076004e-06 3.1262709e-06 2.9329386e-06 -1973.4708 0 185235 -1973.4708 -1973.4708 -1.0961087e-07 -1.5115273e-08 -1.8866429e-07 -1.2505305e-07 -1973.4708 0 Loop time of 2.43952 on 1 procs for 749 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 = -1973.46629294 -1973.47079748 -1973.47079748 Force two-norm initial, final = 7.11597 4.03908e-10 Force max component initial, final = 4.55954 1.6353e-10 Final line search alpha, max atom move = 1 1.6353e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9439 | 1.9439 | 1.9439 | 0.0 | 79.69 Neigh | 0.21632 | 0.21632 | 0.21632 | 0.0 | 8.87 Comm | 0.075063 | 0.075063 | 0.075063 | 0.0 | 3.08 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.03 Other | | 0.2032 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185235 -1973.1848 -1973.1848 1652.188 5467.2455 -4826.7532 4316.0718 -1973.1848 0 185300 -1973.1909 -1973.1909 50.861577 91.394493 93.024385 -31.834147 -1973.1909 0 185400 -1973.1911 -1973.1911 24.303668 -2.7947448 50.349522 25.356228 -1973.1911 0 185500 -1973.1911 -1973.1911 -0.77689627 3.3072663 -0.15648848 -5.4814666 -1973.1911 0 185600 -1973.1911 -1973.1911 -2.7762668 -1.219355 -6.1054009 -1.0040443 -1973.1911 0 185700 -1973.1911 -1973.1911 -0.10065811 -0.2308365 0.14900264 -0.22014047 -1973.1911 0 185800 -1973.1911 -1973.1911 -0.051496756 -0.014340003 -0.057631144 -0.082519122 -1973.1911 0 185900 -1973.1911 -1973.1911 -7.8621138e-05 0.00016816812 0.011126752 -0.011530783 -1973.1911 0 185991 -1973.1911 -1973.1911 -6.4958973e-07 1.7590318e-06 -4.7796468e-06 1.0718459e-06 -1973.1911 0 Loop time of 2.59724 on 1 procs for 756 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 = -1973.18475267 -1973.19110688 -1973.19110688 Force two-norm initial, final = 7.44871 2.15014e-08 Force max component initial, final = 4.73787 5.28766e-09 Final line search alpha, max atom move = 1 5.28766e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9681 | 1.9681 | 1.9681 | 0.0 | 75.78 Neigh | 0.22664 | 0.22664 | 0.22664 | 0.0 | 8.73 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 3.92 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.03 Other | | 0.2997 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 185991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185991 -1972.3271 -1972.3271 4974.71 5236.9454 -3906.477 13593.662 -1972.3271 0 186000 -1972.3649 -1972.3649 -3975.3893 1306.6933 -2502.3797 -10730.482 -1972.3649 0 186100 -1972.3781 -1972.3781 0.069055456 -15.54442 31.06764 -15.316054 -1972.3781 0 186200 -1972.3782 -1972.3782 -7.1024099 -21.461973 -1.347161 1.5019039 -1972.3782 0 186300 -1972.3782 -1972.3782 8.1264352 13.784422 10.505184 0.089699754 -1972.3782 0 186400 -1972.3782 -1972.3782 3.9378176 6.5103214 1.4879384 3.815193 -1972.3782 0 186500 -1972.3782 -1972.3782 0.041905058 0.056302088 -0.29932292 0.368736 -1972.3782 0 186600 -1972.3782 -1972.3782 -0.0020272452 -0.021007738 -0.0090458268 0.023971829 -1972.3782 0 186700 -1972.3782 -1972.3782 2.1867686e-05 -0.0021342383 3.9496529e-05 0.0021603448 -1972.3782 0 186800 -1972.3782 -1972.3782 -7.1646513e-07 -4.5328168e-07 1.1804716e-06 -2.8765853e-06 -1972.3782 0 186828 -1972.3782 -1972.3782 1.2804757e-07 1.4800681e-07 3.2751454e-08 2.0338444e-07 -1972.3782 0 Loop time of 2.98988 on 1 procs for 837 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 = -1972.32711406 -1972.37823989 -1972.37823989 Force two-norm initial, final = 13.6311 2.47406e-10 Force max component initial, final = 11.7812 1.76254e-10 Final line search alpha, max atom move = 1 1.76254e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1867 | 2.1867 | 2.1867 | 0.0 | 73.14 Neigh | 0.42526 | 0.42526 | 0.42526 | 0.0 | 14.22 Comm | 0.13854 | 0.13854 | 0.13854 | 0.0 | 4.63 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.03 Other | | 0.2382 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 193 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 : 186828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186828 -1971.0061 -1971.0061 7796.9683 4386.5781 -2789.4644 21793.791 -1971.0061 0 186900 -1971.128 -1971.128 -382.2644 -523.08146 -31.051543 -592.6602 -1971.128 0 187000 -1971.1308 -1971.1308 -77.300745 -118.34683 -60.759837 -52.79557 -1971.1308 0 187100 -1971.1308 -1971.1308 -61.349977 -61.734909 -59.925299 -62.389724 -1971.1308 0 187200 -1971.1308 -1971.1308 -0.8818642 -1.468706 -0.52672046 -0.6501661 -1971.1308 0 187270 -1971.1308 -1971.1308 -1.4542057 -0.087059116 -2.587539 -1.688019 -1971.1308 0 Loop time of 1.73479 on 1 procs for 442 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 = -1971.00614327 -1971.13084183 -1971.13084183 Force two-norm initial, final = 20.3957 0.00273339 Force max component initial, final = 18.8932 0.0022443 Final line search alpha, max atom move = 1 0.0022443 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 71.96 Neigh | 0.32972 | 0.32972 | 0.32972 | 0.0 | 19.01 Comm | 0.051095 | 0.051095 | 0.051095 | 0.0 | 2.95 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.03 Other | | 0.1051 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 173 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 : 187270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187270 -1969.4402 -1969.4402 9764.3138 3186.9572 -1735.8928 27841.877 -1969.4402 0 187300 -1969.6145 -1969.6145 -846.17567 -889.00762 -1471.4473 -178.07214 -1969.6145 0 187400 -1969.6298 -1969.6298 52.954873 8.0113946 -16.081616 166.93484 -1969.6298 0 187500 -1969.6303 -1969.6303 3.64684 2.2480043 -2.2129877 10.905503 -1969.6303 0 187600 -1969.6303 -1969.6303 11.155414 12.329439 22.286535 -1.1497328 -1969.6303 0 187700 -1969.6303 -1969.6303 7.3064348 -0.30471674 19.483957 2.7400643 -1969.6303 0 187800 -1969.6303 -1969.6303 -0.015435411 0.27090716 -0.01359405 -0.30361935 -1969.6303 0 187900 -1969.6303 -1969.6303 -0.013063555 -0.0089495557 -0.025620124 -0.0046209852 -1969.6303 0 188000 -1969.6303 -1969.6303 4.214624e-05 4.6641802e-06 5.1605837e-05 7.0168703e-05 -1969.6303 0 188100 -1969.6303 -1969.6303 1.8595807e-07 1.0615211e-06 -4.9217248e-07 -1.1474436e-08 -1969.6303 0 188148 -1969.6303 -1969.6303 -1.0293141e-07 -2.6913194e-07 4.6962384e-08 -8.6624682e-08 -1969.6303 0 Loop time of 3.1624 on 1 procs for 878 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 = -1969.4401911 -1969.63029869 -1969.63029869 Force two-norm initial, final = 25.5638 3.26699e-10 Force max component initial, final = 24.1465 2.33557e-10 Final line search alpha, max atom move = 1 2.33557e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.337 | 2.337 | 2.337 | 0.0 | 73.90 Neigh | 0.44923 | 0.44923 | 0.44923 | 0.0 | 14.21 Comm | 0.12957 | 0.12957 | 0.12957 | 0.0 | 4.10 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.03 Other | | 0.2454 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 188148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188148 -1967.8345 -1967.8345 10333.155 1748.7943 -964.34335 30215.014 -1967.8345 0 188200 -1968.0442 -1968.0442 646.10838 505.76646 1036.6343 395.92436 -1968.0442 0 188300 -1968.0527 -1968.0527 -8.2667188 -145.56503 -74.370899 195.13578 -1968.0527 0 188400 -1968.0528 -1968.0528 -19.896948 47.719127 -89.935444 -17.474526 -1968.0528 0 188500 -1968.0528 -1968.0528 3.7029018 -18.470041 -3.4158619 32.994608 -1968.0528 0 188600 -1968.0528 -1968.0528 0.35669919 0.51127723 0.60690916 -0.048088833 -1968.0528 0 188700 -1968.0528 -1968.0528 -0.15745614 -0.10951266 -0.13278488 -0.23007087 -1968.0528 0 188800 -1968.0528 -1968.0528 -0.055871899 0.062673233 -0.018658784 -0.21163015 -1968.0528 0 188900 -1968.0528 -1968.0528 0.0023411635 0.023892212 0.0071477655 -0.024016487 -1968.0528 0 189000 -1968.0528 -1968.0528 5.3315117e-05 -6.6046879e-05 -0.00023364527 0.0004596375 -1968.0528 0 189001 -1968.0528 -1968.0528 -1.5320145e-05 2.5461796e-05 4.4637353e-05 -0.00011605958 -1968.0528 0 Loop time of 3.09357 on 1 procs for 853 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.83454493 -1968.05280598 -1968.05280598 Force two-norm initial, final = 27.5809 2.48995e-07 Force max component initial, final = 26.2188 1.00701e-07 Final line search alpha, max atom move = 1 1.00701e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2462 | 2.2462 | 2.2462 | 0.0 | 72.61 Neigh | 0.4893 | 0.4893 | 0.4893 | 0.0 | 15.82 Comm | 0.12153 | 0.12153 | 0.12153 | 0.0 | 3.93 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.03 Other | | 0.2353 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 189001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189001 -1966.313 -1966.313 10040.709 430.1039 -435.39498 30127.419 -1966.313 0 189100 -1966.5248 -1966.5248 0.028681976 102.12384 -71.208151 -30.829647 -1966.5248 0 189200 -1966.5259 -1966.5259 22.918417 27.779473 4.585994 36.389784 -1966.5259 0 189300 -1966.5259 -1966.5259 75.267149 55.697095 114.28189 55.822464 -1966.5259 0 189400 -1966.5259 -1966.5259 -2.4875184 -0.17107199 -3.9647961 -3.326687 -1966.5259 0 189500 -1966.5259 -1966.5259 0.2746424 0.8244226 0.36076801 -0.36126342 -1966.5259 0 189600 -1966.5259 -1966.5259 -1.0882072 -0.9264681 -1.0295097 -1.3086439 -1966.5259 0 189700 -1966.5259 -1966.5259 0.0011810802 0.00055913075 0.0012072178 0.0017768919 -1966.5259 0 189800 -1966.5259 -1966.5259 -4.9391196e-07 -6.5746922e-06 6.8886034e-06 -1.7956471e-06 -1966.5259 0 189839 -1966.5259 -1966.5259 -2.7096221e-07 2.3509991e-07 -8.8481763e-07 -1.631689e-07 -1966.5259 0 Loop time of 3.00847 on 1 procs for 838 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 = -1966.31304583 -1966.52594388 -1966.52594388 Force two-norm initial, final = 27.4321 8.24798e-10 Force max component initial, final = 26.1583 7.6867e-10 Final line search alpha, max atom move = 1 7.6867e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2198 | 2.2198 | 2.2198 | 0.0 | 73.78 Neigh | 0.50277 | 0.50277 | 0.50277 | 0.0 | 16.71 Comm | 0.093339 | 0.093339 | 0.093339 | 0.0 | 3.10 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.03 Other | | 0.1915 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 246 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 : 189839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189839 -1964.9369 -1964.9369 9379.2443 -237.17039 -119.04274 28493.946 -1964.9369 0 189900 -1965.1198 -1965.1198 107.11426 343.10162 -445.52052 423.76167 -1965.1198 0 190000 -1965.124 -1965.124 -9.4530249 -5.9403424 -9.5368059 -12.881926 -1965.124 0 190100 -1965.124 -1965.124 -53.951005 -126.58553 -0.31155843 -34.955927 -1965.124 0 190200 -1965.124 -1965.124 1.4143633 -2.9056542 1.074406 6.0743381 -1965.124 0 190265 -1965.124 -1965.124 0.76988533 0.82997938 0.69578016 0.78389645 -1965.124 0 Loop time of 1.68543 on 1 procs for 426 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.93693684 -1965.12404555 -1965.12404555 Force two-norm initial, final = 25.9115 0.00158386 Force max component initial, final = 24.755 0.000721567 Final line search alpha, max atom move = 1 0.000721567 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.982 | 0.982 | 0.982 | 0.0 | 58.26 Neigh | 0.48207 | 0.48207 | 0.48207 | 0.0 | 28.60 Comm | 0.065046 | 0.065046 | 0.065046 | 0.0 | 3.86 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.03 Other | | 0.1558 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 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 : 190265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190265 -1963.7279 -1963.7279 8369.6033 -772.81412 19.427792 25862.196 -1963.7279 0 190300 -1963.8728 -1963.8728 -1139.634 -1839.649 -2166.2606 587.00757 -1963.8728 0 190400 -1963.881 -1963.881 4.527691 -31.325605 40.438023 4.4706549 -1963.881 0 190500 -1963.8811 -1963.8811 20.112324 44.965682 106.99302 -91.621729 -1963.8811 0 190600 -1963.8812 -1963.8812 -33.973566 -29.261947 -20.837564 -51.821186 -1963.8812 0 190700 -1963.8812 -1963.8812 0.62727839 -1.0590853 2.5266554 0.41426511 -1963.8812 0 190800 -1963.8812 -1963.8812 0.57592046 0.30865272 0.79869506 0.62041359 -1963.8812 0 190900 -1963.8812 -1963.8812 -0.16828663 -0.63393689 0.29678662 -0.16770963 -1963.8812 0 191000 -1963.8812 -1963.8812 0.038664056 0.32167731 0.094145516 -0.29983066 -1963.8812 0 191100 -1963.8812 -1963.8812 -0.00025653384 -0.0026062936 -0.0036677614 0.0055044535 -1963.8812 0 191200 -1963.8812 -1963.8812 2.8407793e-05 -0.00089092607 0.00038594357 0.00059020588 -1963.8812 0 191300 -1963.8812 -1963.8812 2.8646522e-05 2.8892608e-05 2.4398644e-05 3.2648313e-05 -1963.8812 0 191400 -1963.8812 -1963.8812 7.9706985e-08 4.5893387e-08 6.5000665e-08 1.282269e-07 -1963.8812 0 Loop time of 3.95645 on 1 procs for 1135 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 = -1963.72787692 -1963.88116231 -1963.88116231 Force two-norm initial, final = 23.5017 5.4153e-10 Force max component initial, final = 22.4818 1.11464e-10 Final line search alpha, max atom move = 1 1.11464e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0057 | 3.0057 | 3.0057 | 0.0 | 75.97 Neigh | 0.57565 | 0.57565 | 0.57565 | 0.0 | 14.55 Comm | 0.1171 | 0.1171 | 0.1171 | 0.0 | 2.96 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.03 Other | | 0.2565 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 251 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 : 191400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191400 -1962.6934 -1962.6934 7259.372 -978.96137 135.49635 22621.581 -1962.6934 0 191500 -1962.8096 -1962.8096 87.102858 -305.33101 266.40813 300.23145 -1962.8096 0 191600 -1962.811 -1962.811 -61.269092 37.302051 -181.11523 -39.994101 -1962.811 0 191700 -1962.811 -1962.811 33.027386 66.483783 40.939021 -8.340646 -1962.811 0 191800 -1962.811 -1962.811 -12.057978 -45.116252 -9.2003022 18.142619 -1962.811 0 191900 -1962.811 -1962.811 0.071388336 0.1661189 0.024045811 0.024000296 -1962.811 0 192000 -1962.811 -1962.811 -0.041576041 -0.06281041 -0.020479264 -0.041438449 -1962.811 0 192100 -1962.811 -1962.811 8.046796e-05 -0.00092263984 0.0028531928 -0.0016891491 -1962.811 0 192200 -1962.811 -1962.811 1.3892683e-07 3.4161659e-06 3.237085e-06 -6.2364704e-06 -1962.811 0 192241 -1962.811 -1962.811 -3.252685e-08 -4.4305844e-08 -5.5827209e-08 2.5525029e-09 -1962.811 0 Loop time of 3.15652 on 1 procs for 841 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 = -1962.69342361 -1962.81097956 -1962.81097956 Force two-norm initial, final = 20.555 1.39025e-10 Force max component initial, final = 19.6756 4.85781e-11 Final line search alpha, max atom move = 1 4.85781e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.263 | 2.263 | 2.263 | 0.0 | 71.69 Neigh | 0.52005 | 0.52005 | 0.52005 | 0.0 | 16.48 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 4.07 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.03 Other | | 0.2437 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 251 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 : 192241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192241 -1961.8254 -1961.8254 5979.0792 -1252.3747 87.487489 19102.125 -1961.8254 0 192300 -1961.907 -1961.907 -675.76867 -9.5824453 -1106.6912 -911.03235 -1961.907 0 192400 -1961.9105 -1961.9105 -8.7599826 40.697237 -37.923891 -29.053294 -1961.9105 0 192500 -1961.9106 -1961.9106 -94.452531 -108.54811 -81.765844 -93.04364 -1961.9106 0 192600 -1961.9106 -1961.9106 -0.14042116 0.00810568 -0.43853886 0.0091696948 -1961.9106 0 192700 -1961.9106 -1961.9106 -0.69979217 -2.4382486 0.48411538 -0.14524331 -1961.9106 0 192748 -1961.9106 -1961.9106 -0.37543025 -1.1350528 -0.84395361 0.85271567 -1961.9106 0 Loop time of 1.9602 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 = -1961.82544043 -1961.91059596 -1961.91059596 Force two-norm initial, final = 17.3744 0.00157793 Force max component initial, final = 16.6226 0.000988189 Final line search alpha, max atom move = 1 0.000988189 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 61.28 Neigh | 0.43136 | 0.43136 | 0.43136 | 0.0 | 22.01 Comm | 0.051939 | 0.051939 | 0.051939 | 0.0 | 2.65 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.03 Other | | 0.2751 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 192748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192748 -1961.1163 -1961.1163 4879.2664 -1188.0971 110.57668 15715.32 -1961.1163 0 192800 -1961.1724 -1961.1724 -1164.2942 -1156.5766 -538.69027 -1797.6158 -1961.1724 0 192900 -1961.1745 -1961.1745 -3.5575764 2.03244 11.114641 -23.81981 -1961.1745 0 193000 -1961.1746 -1961.1746 7.8186666 10.833021 -0.55467313 13.177653 -1961.1746 0 193100 -1961.1746 -1961.1746 -0.90896486 -3.634511 -0.23677829 1.1443947 -1961.1746 0 193200 -1961.1746 -1961.1746 -0.016082446 0.01511132 -0.03064045 -0.032718208 -1961.1746 0 193300 -1961.1746 -1961.1746 -2.3296717e-05 -2.3806983e-05 -1.6534665e-05 -2.9548504e-05 -1961.1746 0 193400 -1961.1746 -1961.1746 -3.7630659e-07 -3.6134957e-06 -5.1475624e-07 2.9993322e-06 -1961.1746 0 193414 -1961.1746 -1961.1746 -2.5552406e-06 1.7970068e-06 -7.3758549e-06 -2.0868736e-06 -1961.1746 0 Loop time of 2.43902 on 1 procs for 666 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 = -1961.11632321 -1961.17456571 -1961.17456571 Force two-norm initial, final = 14.2979 6.87816e-09 Force max component initial, final = 13.6813 6.42324e-09 Final line search alpha, max atom move = 1 6.42324e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8191 | 1.8191 | 1.8191 | 0.0 | 74.58 Neigh | 0.35318 | 0.35318 | 0.35318 | 0.0 | 14.48 Comm | 0.089339 | 0.089339 | 0.089339 | 0.0 | 3.66 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.03 Other | | 0.1765 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 193414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193414 -1960.5576 -1960.5576 3833.8558 -1056.0276 131.46018 12426.135 -1960.5576 0 193500 -1960.5939 -1960.5939 -102.83852 30.010899 -193.68436 -144.8421 -1960.5939 0 193600 -1960.5944 -1960.5944 22.592077 24.768094 -0.18880435 43.196943 -1960.5944 0 193700 -1960.5944 -1960.5944 -4.0883999 3.1283675 -7.3321623 -8.061405 -1960.5944 0 193800 -1960.5944 -1960.5944 -1.3828319 -3.7509434 1.5396828 -1.9372351 -1960.5944 0 193900 -1960.5944 -1960.5944 -0.074414023 1.2681629 -0.48731016 -1.0040948 -1960.5944 0 194000 -1960.5944 -1960.5944 0.085458319 -0.18075711 0.43501193 0.0021201373 -1960.5944 0 194005 -1960.5944 -1960.5944 -0.1082167 -0.16692564 -0.15637078 -0.0013536687 -1960.5944 0 Loop time of 2.2081 on 1 procs for 591 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 = -1960.55758747 -1960.59443024 -1960.59443024 Force two-norm initial, final = 11.309 0.000269806 Force max component initial, final = 10.8217 0.000145418 Final line search alpha, max atom move = 1 0.000145418 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5456 | 1.5456 | 1.5456 | 0.0 | 70.00 Neigh | 0.3865 | 0.3865 | 0.3865 | 0.0 | 17.50 Comm | 0.082655 | 0.082655 | 0.082655 | 0.0 | 3.74 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.03 Other | | 0.1925 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59863 ave 59863 max 59863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59863 Ave neighs/atom = 516.06 Neighbor list builds = 184 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 : 194005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194005 -1960.1425 -1960.1425 2822.6629 -808.51734 107.13919 9169.3668 -1960.1425 0 194100 -1960.163 -1960.163 -135.86025 104.80786 -364.7606 -147.628 -1960.163 0 194200 -1960.1631 -1960.1631 -6.6802089 17.042212 -20.553257 -16.529582 -1960.1631 0 194300 -1960.1631 -1960.1631 -1.9834394 -2.0653035 -2.6225057 -1.2625089 -1960.1631 0 194400 -1960.1631 -1960.1631 0.0071900499 -0.097171371 -0.29836231 0.41710383 -1960.1631 0 194500 -1960.1631 -1960.1631 0.019848707 -0.61684787 -0.21319056 0.88958455 -1960.1631 0 194600 -1960.1631 -1960.1631 -0.33231873 0.96944021 -0.63416761 -1.3322288 -1960.1631 0 194700 -1960.1631 -1960.1631 0.093577179 -0.018466791 0.13754243 0.1616559 -1960.1631 0 194800 -1960.1631 -1960.1631 -0.00095264861 -0.000470668 -0.0042157698 0.001828492 -1960.1631 0 194900 -1960.1631 -1960.1631 -0.0028029625 -0.0060898876 -0.0027707241 0.00045172409 -1960.1631 0 195000 -1960.1631 -1960.1631 -9.8072074e-05 -0.00013239405 -6.9846197e-05 -9.1975975e-05 -1960.1631 0 195100 -1960.1631 -1960.1631 1.2023401e-05 9.0241867e-06 5.4683289e-06 2.1577687e-05 -1960.1631 0 195200 -1960.1631 -1960.1631 -2.9864237e-07 3.6632985e-07 -5.8541015e-07 -6.7684682e-07 -1960.1631 0 195255 -1960.1631 -1960.1631 -2.174538e-07 -1.3924234e-07 -5.9018452e-08 -4.5410061e-07 -1960.1631 0 Loop time of 4.10596 on 1 procs for 1250 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 = -1960.14250954 -1960.16311101 -1960.16311101 Force two-norm initial, final = 8.34931 4.32719e-10 Force max component initial, final = 7.98771 3.95583e-10 Final line search alpha, max atom move = 1 3.95583e-10 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2871 | 3.2871 | 3.2871 | 0.0 | 80.06 Neigh | 0.30677 | 0.30677 | 0.30677 | 0.0 | 7.47 Comm | 0.16125 | 0.16125 | 0.16125 | 0.0 | 3.93 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.03 Other | | 0.3492 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 150 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 : 195255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195255 -1959.8652 -1959.8652 1843.1781 -633.74143 30.816557 6132.459 -1959.8652 0 195300 -1959.8739 -1959.8739 327.24901 619.43677 -202.98792 565.29818 -1959.8739 0 195400 -1959.8745 -1959.8745 11.536586 -3.1208774 29.910564 7.8200712 -1959.8745 0 195500 -1959.8745 -1959.8745 -2.4449369 -0.27975349 -7.8418336 0.78677648 -1959.8745 0 195600 -1959.8745 -1959.8745 -0.49696048 -1.9333704 -2.4770442 2.9195331 -1959.8745 0 195700 -1959.8745 -1959.8745 0.0083282107 1.4303171 -1.2119352 -0.19339731 -1959.8745 0 195800 -1959.8745 -1959.8745 0.00017255984 -2.8821147e-05 -0.0016372328 0.0021837335 -1959.8745 0 195900 -1959.8745 -1959.8745 5.0420919e-05 2.0602585e-05 -8.5331735e-06 0.00013919335 -1959.8745 0 196000 -1959.8745 -1959.8745 1.1424195e-06 9.9809024e-07 5.22433e-06 -2.7951618e-06 -1959.8745 0 196053 -1959.8745 -1959.8745 2.224486e-08 -4.3913405e-08 4.9918027e-08 6.0729958e-08 -1959.8745 0 Loop time of 2.73253 on 1 procs for 798 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.86523824 -1959.87450792 -1959.87450792 Force two-norm initial, final = 5.58812 1.05735e-10 Force max component initial, final = 5.34335 5.29154e-11 Final line search alpha, max atom move = 1 5.29154e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9789 | 1.9789 | 1.9789 | 0.0 | 72.42 Neigh | 0.37286 | 0.37286 | 0.37286 | 0.0 | 13.65 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 5.41 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.03 Other | | 0.2319 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 158 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 : 196053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196053 -1959.7214 -1959.7214 962.12842 -232.88148 -12.439219 3131.7059 -1959.7214 0 196100 -1959.7238 -1959.7238 19.812905 63.522201 -71.223031 67.139544 -1959.7238 0 196200 -1959.7239 -1959.7239 -26.939962 -13.562152 -45.249234 -22.008498 -1959.7239 0 196300 -1959.7239 -1959.7239 1.8493656 1.5955625 -1.9042247 5.8567591 -1959.7239 0 196400 -1959.7239 -1959.7239 1.0247254 1.9119471 1.582538 -0.42030889 -1959.7239 0 196500 -1959.7239 -1959.7239 -0.38381135 -0.9151589 -0.27189707 0.035621924 -1959.7239 0 196600 -1959.7239 -1959.7239 -0.0018164755 0.0039703903 -0.011281138 0.0018613215 -1959.7239 0 196700 -1959.7239 -1959.7239 -1.0565674e-05 -1.0162253e-05 -1.1202102e-05 -1.0332668e-05 -1959.7239 0 196800 -1959.7239 -1959.7239 -1.6352856e-07 -5.1983369e-07 -8.1741318e-07 8.4666119e-07 -1959.7239 0 196900 -1959.7239 -1959.7239 -1.5309592e-08 -6.0655789e-08 -4.9773825e-08 6.4500839e-08 -1959.7239 0 196921 -1959.7239 -1959.7239 1.6097175e-07 -4.1051137e-07 1.4691663e-07 7.4650999e-07 -1959.7239 0 Loop time of 2.90013 on 1 procs for 868 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 = -1959.72136083 -1959.72387172 -1959.72387172 Force two-norm initial, final = 2.84969 7.56884e-10 Force max component initial, final = 2.72912 6.50547e-10 Final line search alpha, max atom move = 1 6.50547e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1536 | 2.1536 | 2.1536 | 0.0 | 74.26 Neigh | 0.25174 | 0.25174 | 0.25174 | 0.0 | 8.68 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 3.80 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.03 Other | | 0.3832 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 196921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196921 -1959.7096 -1959.7096 149.04408 76.993124 31.695735 338.44338 -1959.7096 0 197000 -1959.7096 -1959.7096 4.1862223 3.0445963 5.296808 4.2172625 -1959.7096 0 197100 -1959.7096 -1959.7096 -0.028181415 -1.0937383 -0.19673022 1.2059243 -1959.7096 0 197200 -1959.7096 -1959.7096 -0.010557987 -0.12716613 0.18339985 -0.087907675 -1959.7096 0 197300 -1959.7096 -1959.7096 0.0021820625 0.0077903062 0.0010159748 -0.0022600934 -1959.7096 0 197365 -1959.7096 -1959.7096 0.00024836668 0.0016049535 -0.0049396557 0.0040798022 -1959.7096 0 Loop time of 1.38814 on 1 procs for 444 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 = -1959.70961774 -1959.70964516 -1959.70964516 Force two-norm initial, final = 0.314101 5.78179e-06 Force max component initial, final = 0.294959 4.30504e-06 Final line search alpha, max atom move = 1 4.30504e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 83.86 Neigh | 0.066978 | 0.066978 | 0.066978 | 0.0 | 4.83 Comm | 0.038019 | 0.038019 | 0.038019 | 0.0 | 2.74 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.03 Other | | 0.1184 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197365 -1959.8295 -1959.8295 -730.68649 200.39025 19.802747 -2412.2525 -1959.8295 0 197400 -1959.8309 -1959.8309 277.18561 218.61157 342.43243 270.51283 -1959.8309 0 197500 -1959.8311 -1959.8311 -5.0491161 -4.330943 -3.3744723 -7.4419331 -1959.8311 0 197600 -1959.8311 -1959.8311 -1.9868631 -9.3054537 3.3272975 0.017567083 -1959.8311 0 197700 -1959.8311 -1959.8311 0.09928139 -0.12852101 0.31933646 0.10702871 -1959.8311 0 197800 -1959.8311 -1959.8311 0.0091434418 -0.016046866 0.092320394 -0.048843203 -1959.8311 0 197900 -1959.8311 -1959.8311 0.0023821268 0.0041054277 0.0016326165 0.0014083361 -1959.8311 0 198000 -1959.8311 -1959.8311 5.382829e-05 3.3295356e-05 7.46503e-05 5.3539215e-05 -1959.8311 0 198100 -1959.8311 -1959.8311 3.7275926e-07 5.3382628e-07 2.292459e-07 3.5520559e-07 -1959.8311 0 198166 -1959.8311 -1959.8311 1.005942e-08 -1.4470453e-08 4.6968572e-08 -2.3198594e-09 -1959.8311 0 Loop time of 2.6571 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 = -1959.82948771 -1959.83105667 -1959.83105667 Force two-norm initial, final = 2.19831 5.22543e-11 Force max component initial, final = 2.10234 4.0932e-11 Final line search alpha, max atom move = 1 4.0932e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0801 | 2.0801 | 2.0801 | 0.0 | 78.28 Neigh | 0.23275 | 0.23275 | 0.23275 | 0.0 | 8.76 Comm | 0.081163 | 0.081163 | 0.081163 | 0.0 | 3.05 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.03 Other | | 0.262 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 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 : 198166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198166 -1960.082 -1960.082 -1593.2708 505.4333 -64.471915 -5220.7737 -1960.082 0 198200 -1960.0887 -1960.0887 90.288852 -71.497643 129.71557 212.64863 -1960.0887 0 198300 -1960.0891 -1960.0891 28.094492 25.724366 42.834555 15.724554 -1960.0891 0 198400 -1960.0892 -1960.0892 -3.9477473 -4.1005791 0.98474766 -8.7274104 -1960.0892 0 198500 -1960.0892 -1960.0892 -0.39898132 -0.16827519 -0.44556867 -0.5831001 -1960.0892 0 198600 -1960.0892 -1960.0892 0.0044138984 0.24482408 -0.39121322 0.15963083 -1960.0892 0 198700 -1960.0892 -1960.0892 -0.021832411 -0.028021686 -0.006065048 -0.031410498 -1960.0892 0 198740 -1960.0892 -1960.0892 0.0023164796 0.0077636421 -0.005524691 0.0047104878 -1960.0892 0 Loop time of 2.10291 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 = -1960.08198352 -1960.08917451 -1960.08917451 Force two-norm initial, final = 4.753 1.21559e-05 Force max component initial, final = 4.54976 6.76483e-06 Final line search alpha, max atom move = 1 6.76483e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4217 | 1.4217 | 1.4217 | 0.0 | 67.61 Neigh | 0.37896 | 0.37896 | 0.37896 | 0.0 | 18.02 Comm | 0.089853 | 0.089853 | 0.089853 | 0.0 | 4.27 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.03 Other | | 0.2116 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 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 : 198740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198740 -1960.471 -1960.471 -2467.29 610.2104 -98.998072 -7913.0822 -1960.471 0 198800 -1960.487 -1960.487 -270.25235 500.88408 -317.55008 -994.09106 -1960.487 0 198900 -1960.4879 -1960.4879 19.586166 7.2484727 16.466959 35.043065 -1960.4879 0 199000 -1960.4879 -1960.4879 1.5159628 8.2233275 -12.187866 8.5124269 -1960.4879 0 199100 -1960.4879 -1960.4879 -9.2045818 -14.548782 2.0295412 -15.094504 -1960.4879 0 199200 -1960.4879 -1960.4879 0.074200084 0.073603767 0.10685525 0.042141232 -1960.4879 0 199300 -1960.4879 -1960.4879 -0.0032014628 0.0040961088 -0.004101399 -0.0095990982 -1960.4879 0 199400 -1960.4879 -1960.4879 -0.00018350028 -0.00047025005 -0.00033914119 0.00025889041 -1960.4879 0 199496 -1960.4879 -1960.4879 -0.00010034257 -0.00042433332 0.00022743312 -0.00010412751 -1960.4879 0 Loop time of 2.68688 on 1 procs for 756 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 = -1960.47102572 -1960.48791255 -1960.48791255 Force two-norm initial, final = 7.19373 4.35601e-07 Force max component initial, final = 6.89512 3.69664e-07 Final line search alpha, max atom move = 1 3.69664e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9408 | 1.9408 | 1.9408 | 0.0 | 72.23 Neigh | 0.44609 | 0.44609 | 0.44609 | 0.0 | 16.60 Comm | 0.067062 | 0.067062 | 0.067062 | 0.0 | 2.50 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.03 Other | | 0.2319 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 199496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199496 -1961.0034 -1961.0034 -3197.0013 923.16702 -63.107655 -10451.063 -1961.0034 0 199500 -1961.0204 -1961.0204 5011.369 6348.9826 8823.3215 -138.19713 -1961.0204 0 199600 -1961.0336 -1961.0336 74.209329 46.297035 102.45538 73.87557 -1961.0336 0 199700 -1961.0338 -1961.0338 -2.2532053 -4.7845877 -5.710725 3.7356968 -1961.0338 0 199800 -1961.0338 -1961.0338 0.00068484089 0.35128987 0.9498547 -1.29909 -1961.0338 0 199900 -1961.0338 -1961.0338 0.95502764 0.7797925 0.76960959 1.3156808 -1961.0338 0 200000 -1961.0338 -1961.0338 0.066918336 -0.055676696 -0.078827126 0.33525883 -1961.0338 0 200100 -1961.0338 -1961.0338 -0.018134012 -0.027545279 -0.026677255 -0.00017950186 -1961.0338 0 200115 -1961.0338 -1961.0338 0.047298238 -0.039057723 0.20048493 -0.019532495 -1961.0338 0 Loop time of 2.21838 on 1 procs for 619 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 = -1961.00338259 -1961.03377426 -1961.03377426 Force two-norm initial, final = 9.51643 0.000180751 Force max component initial, final = 9.10473 0.000174615 Final line search alpha, max atom move = 1 0.000174615 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6405 | 1.6405 | 1.6405 | 0.0 | 73.95 Neigh | 0.34469 | 0.34469 | 0.34469 | 0.0 | 15.54 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 4.56 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.03 Other | | 0.1311 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 200115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200115 -1961.6856 -1961.6856 -4111.7989 932.66457 -153.58621 -13114.475 -1961.6856 0 200200 -1961.7333 -1961.7333 -478.25778 -1038.3851 -207.64356 -188.74471 -1961.7333 0 200300 -1961.7342 -1961.7342 9.335046 -40.086777 29.976516 38.115399 -1961.7342 0 200400 -1961.7342 -1961.7342 2.6501638 5.8254481 1.2042258 0.92081741 -1961.7342 0 200500 -1961.7342 -1961.7342 -1.9520725 -3.3317528 -4.8076788 2.2832141 -1961.7342 0 200600 -1961.7342 -1961.7342 0.38436801 -0.013969823 0.6099455 0.55712835 -1961.7342 0 200700 -1961.7342 -1961.7342 -0.29616574 -0.56657758 0.015373402 -0.33729306 -1961.7342 0 200767 -1961.7342 -1961.7342 -0.054404864 -0.17068671 -0.29500387 0.30247599 -1961.7342 0 Loop time of 2.35988 on 1 procs for 652 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 = -1961.68563049 -1961.73417326 -1961.73417326 Force two-norm initial, final = 11.9251 0.000439789 Force max component initial, final = 11.4219 0.000263438 Final line search alpha, max atom move = 1 0.000263438 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7022 | 1.7022 | 1.7022 | 0.0 | 72.13 Neigh | 0.38368 | 0.38368 | 0.38368 | 0.0 | 16.26 Comm | 0.071759 | 0.071759 | 0.071759 | 0.0 | 3.04 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.03 Other | | 0.2014 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 Neighbor list builds = 165 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 : 200767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200767 -1962.5255 -1962.5255 -4972.8023 942.14504 -148.77485 -15711.777 -1962.5255 0 200800 -1962.5913 -1962.5913 411.6962 1409.9797 308.46239 -483.35349 -1962.5913 0 200900 -1962.5963 -1962.5963 139.65373 316.664 2.5139788 99.783228 -1962.5963 0 201000 -1962.5964 -1962.5964 7.7064943 -6.7782364 36.436056 -6.5383368 -1962.5964 0 201100 -1962.5964 -1962.5964 6.8828589 8.2829275 7.6745766 4.6910727 -1962.5964 0 201200 -1962.5964 -1962.5964 2.1797444 -0.38810613 6.1012409 0.82609857 -1962.5964 0 201300 -1962.5964 -1962.5964 -0.5226554 -0.32336013 0.63056494 -1.875171 -1962.5964 0 201400 -1962.5964 -1962.5964 0.031574753 0.13343419 -0.24162757 0.20291764 -1962.5964 0 201500 -1962.5964 -1962.5964 -0.016047071 -0.36824915 -0.13785225 0.45796019 -1962.5964 0 201600 -1962.5964 -1962.5964 0.0051729082 0.0054572646 0.0045542256 0.0055072344 -1962.5964 0 201700 -1962.5964 -1962.5964 9.0062754e-05 -0.00038822125 0.00062188604 3.6523476e-05 -1962.5964 0 201800 -1962.5964 -1962.5964 8.6896293e-06 -2.9987837e-05 3.0152014e-05 2.5904712e-05 -1962.5964 0 201900 -1962.5964 -1962.5964 -8.098354e-09 -4.1561587e-09 -4.3430748e-08 2.3291844e-08 -1962.5964 0 201924 -1962.5964 -1962.5964 5.8280856e-08 3.3901255e-08 1.1002087e-07 3.0920447e-08 -1962.5964 0 Loop time of 3.84586 on 1 procs for 1157 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 = -1962.52550907 -1962.59644854 -1962.59644854 Force two-norm initial, final = 14.2777 1.74358e-10 Force max component initial, final = 13.6793 9.57537e-11 Final line search alpha, max atom move = 1 9.57537e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8554 | 2.8554 | 2.8554 | 0.0 | 74.25 Neigh | 0.4611 | 0.4611 | 0.4611 | 0.0 | 11.99 Comm | 0.13885 | 0.13885 | 0.13885 | 0.0 | 3.61 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.03 Other | | 0.389 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 222 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 : 201924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201924 -1963.5305 -1963.5305 -5809.9854 866.34122 -132.38627 -18163.911 -1963.5305 0 202000 -1963.6237 -1963.6237 244.95816 33.776847 -415.74384 1116.8415 -1963.6237 0 202100 -1963.6274 -1963.6274 124.36753 100.2739 22.153461 250.67523 -1963.6274 0 202200 -1963.6275 -1963.6275 15.729073 15.031536 13.780171 18.375511 -1963.6275 0 202300 -1963.6275 -1963.6275 4.5343355 12.768635 -2.6500354 3.4844068 -1963.6275 0 202400 -1963.6275 -1963.6275 -4.0123624 0.22356583 -0.68433909 -11.576314 -1963.6275 0 202500 -1963.6275 -1963.6275 -0.35029614 -0.76009483 -1.9454923 1.6546987 -1963.6275 0 202600 -1963.6275 -1963.6275 0.015625238 -0.010186214 -0.07558917 0.1326511 -1963.6275 0 202700 -1963.6275 -1963.6275 0.0030948668 0.0050978022 0.001757849 0.0024289491 -1963.6275 0 202800 -1963.6275 -1963.6275 9.3433948e-05 3.5522283e-05 0.00044953864 -0.00020475908 -1963.6275 0 202900 -1963.6275 -1963.6275 3.7600745e-08 -7.005389e-07 4.2917184e-07 3.841693e-07 -1963.6275 0 202933 -1963.6275 -1963.6275 -5.9241594e-07 4.4633109e-07 -4.6362561e-07 -1.7599533e-06 -1963.6275 0 Loop time of 3.57688 on 1 procs for 1009 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 = -1963.53050878 -1963.6274674 -1963.6274674 Force two-norm initial, final = 16.5023 1.6368e-09 Force max component initial, final = 15.8077 1.53167e-09 Final line search alpha, max atom move = 1 1.53167e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5713 | 2.5713 | 2.5713 | 0.0 | 71.89 Neigh | 0.63222 | 0.63222 | 0.63222 | 0.0 | 17.68 Comm | 0.13851 | 0.13851 | 0.13851 | 0.0 | 3.87 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.03 Other | | 0.2335 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60029 ave 60029 max 60029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60029 Ave neighs/atom = 517.491 Neighbor list builds = 256 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 : 202933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202933 -1964.7037 -1964.7037 -6597.7832 674.77799 -43.347429 -20424.78 -1964.7037 0 203000 -1964.8271 -1964.8271 -295.79202 -590.14736 -709.44253 412.21383 -1964.8271 0 203100 -1964.8297 -1964.8297 19.995852 10.707102 43.245119 6.0353354 -1964.8297 0 203200 -1964.8298 -1964.8298 -11.17769 -11.335966 -5.7676693 -16.429434 -1964.8298 0 203300 -1964.8298 -1964.8298 -1.0387722 24.584634 -15.244479 -12.456472 -1964.8298 0 203400 -1964.8298 -1964.8298 0.58908645 0.67059239 -0.12797783 1.2246448 -1964.8298 0 203500 -1964.8298 -1964.8298 0.39986187 0.18080824 0.27349037 0.74528701 -1964.8298 0 203600 -1964.8298 -1964.8298 0.031878929 0.0083626781 0.033170448 0.054103659 -1964.8298 0 203700 -1964.8298 -1964.8298 0.0029960579 0.003298574 0.0030504679 0.0026391319 -1964.8298 0 203800 -1964.8298 -1964.8298 -2.0370755e-07 -2.3180258e-07 -1.5662246e-07 -2.2269762e-07 -1964.8298 0 203805 -1964.8298 -1964.8298 8.0823796e-07 2.7779718e-06 4.3843811e-07 -7.9169603e-07 -1964.8298 0 Loop time of 3.08727 on 1 procs for 872 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 = -1964.70374588 -1964.82978548 -1964.82978548 Force two-norm initial, final = 18.5552 2.58398e-09 Force max component initial, final = 17.7669 2.41499e-09 Final line search alpha, max atom move = 1 2.41499e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1544 | 2.1544 | 2.1544 | 0.0 | 69.78 Neigh | 0.48591 | 0.48591 | 0.48591 | 0.0 | 15.74 Comm | 0.12242 | 0.12242 | 0.12242 | 0.0 | 3.97 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.03 Other | | 0.3234 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 248 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 : 203805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203805 -1966.042 -1966.042 -7350.1484 282.62043 35.896364 -22368.962 -1966.042 0 203900 -1966.1948 -1966.1948 1604.3159 2498.9243 109.61374 2204.4095 -1966.1948 0 204000 -1966.1962 -1966.1962 8.4917898 5.5903561 -0.81631153 20.701325 -1966.1962 0 204100 -1966.1962 -1966.1962 3.755401 2.1470745 -1.7874038 10.906532 -1966.1962 0 204200 -1966.1962 -1966.1962 -0.70842691 -0.92997555 -1.0339382 -0.16136694 -1966.1962 0 204300 -1966.1962 -1966.1962 0.18884602 -0.20779377 0.74151605 0.032815789 -1966.1962 0 204400 -1966.1962 -1966.1962 -0.026097185 0.01434428 -0.021255053 -0.07138078 -1966.1962 0 204500 -1966.1962 -1966.1962 0.010113528 0.0013529867 0.02683115 0.0021564458 -1966.1962 0 204600 -1966.1962 -1966.1962 -4.7873836e-08 -9.1971925e-08 4.168615e-09 -5.5818199e-08 -1966.1962 0 204660 -1966.1962 -1966.1962 -1.6162336e-07 -1.5696567e-07 -1.3922231e-07 -1.886821e-07 -1966.1962 0 Loop time of 2.99884 on 1 procs for 855 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 = -1966.04198042 -1966.19618717 -1966.19618717 Force two-norm initial, final = 20.3247 2.64397e-10 Force max component initial, final = 19.4476 1.64046e-10 Final line search alpha, max atom move = 1 1.64046e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0862 | 2.0862 | 2.0862 | 0.0 | 69.57 Neigh | 0.48707 | 0.48707 | 0.48707 | 0.0 | 16.24 Comm | 0.17169 | 0.17169 | 0.17169 | 0.0 | 5.73 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.03 Other | | 0.2528 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 230 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204660 -1967.5183 -1967.5183 -7966.4354 -309.11779 181.5724 -23771.761 -1967.5183 0 204700 -1967.6875 -1967.6875 207.34288 -2099.7602 497.25751 2224.5314 -1967.6875 0 204800 -1967.6962 -1967.6962 76.191414 3.41717 110.60649 114.55059 -1967.6962 0 204900 -1967.6965 -1967.6965 63.833496 150.40758 -54.461905 95.554812 -1967.6965 0 205000 -1967.6965 -1967.6965 -1.2062028 32.206487 -32.96355 -2.8615459 -1967.6965 0 205100 -1967.6965 -1967.6965 3.6508748 16.114499 1.3915272 -6.5534022 -1967.6965 0 205192 -1967.6965 -1967.6965 0.32625363 0.64894802 1.4644022 -1.1345893 -1967.6965 0 Loop time of 2.11611 on 1 procs for 532 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 = -1967.51834205 -1967.69654405 -1967.69654405 Force two-norm initial, final = 21.6105 0.00176343 Force max component initial, final = 20.6553 0.00127172 Final line search alpha, max atom move = 1 0.00127172 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3889 | 1.3889 | 1.3889 | 0.0 | 65.63 Neigh | 0.4681 | 0.4681 | 0.4681 | 0.0 | 22.12 Comm | 0.069237 | 0.069237 | 0.069237 | 0.0 | 3.27 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.03 Other | | 0.1892 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 236 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 : 205192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205192 -1969.0805 -1969.0805 -8152.2284 -1147.5892 674.30392 -23983.4 -1969.0805 0 205200 -1969.2065 -1969.2065 -1408.8954 909.3072 -479.91021 -4656.0831 -1969.2065 0 205300 -1969.2653 -1969.2653 245.9027 750.41952 822.94738 -835.6588 -1969.2653 0 205400 -1969.2666 -1969.2666 20.101918 13.185927 -1.3718295 48.491656 -1969.2666 0 205500 -1969.2666 -1969.2666 17.444598 12.067946 12.934176 27.331673 -1969.2666 0 205600 -1969.2666 -1969.2666 1.6302399 2.303385 6.7687189 -4.1813842 -1969.2666 0 205700 -1969.2666 -1969.2666 0.062035209 0.30397883 -0.098716541 -0.019156666 -1969.2666 0 205800 -1969.2666 -1969.2666 -0.00138394 0.0040697626 0.0060524225 -0.014274005 -1969.2666 0 205900 -1969.2666 -1969.2666 -0.00035785468 0.0037005211 0.0026191398 -0.007393225 -1969.2666 0 206000 -1969.2666 -1969.2666 -2.4668163e-05 -5.3818882e-06 -4.7323174e-05 -2.1299428e-05 -1969.2666 0 206100 -1969.2666 -1969.2666 -2.184385e-08 -5.6763294e-08 8.1554956e-08 -9.0323212e-08 -1969.2666 0 206192 -1969.2666 -1969.2666 -3.0524511e-08 4.6714321e-09 -5.4874115e-08 -4.137085e-08 -1969.2666 0 Loop time of 3.47353 on 1 procs for 1000 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 = -1969.08054234 -1969.26661579 -1969.26661579 Force two-norm initial, final = 21.8596 6.39835e-11 Force max component initial, final = 20.8264 4.76241e-11 Final line search alpha, max atom move = 1 4.76241e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5267 | 2.5267 | 2.5267 | 0.0 | 72.74 Neigh | 0.49802 | 0.49802 | 0.49802 | 0.0 | 14.34 Comm | 0.15551 | 0.15551 | 0.15551 | 0.0 | 4.48 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.03 Other | | 0.2919 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 240 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 : 206192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206192 -1970.6212 -1970.6212 -7937.6776 -2173.4575 1204.5384 -22844.114 -1970.6212 0 206200 -1970.7371 -1970.7371 -3750.2894 -563.30755 -5479.9132 -5207.6475 -1970.7371 0 206300 -1970.789 -1970.789 -256.35648 -557.89462 -59.499822 -151.675 -1970.789 0 206400 -1970.7915 -1970.7915 3.3075031 -1.4944814 2.0460299 9.3709608 -1970.7915 0 206500 -1970.7915 -1970.7915 -26.056426 -44.01194 -5.2783677 -28.87897 -1970.7915 0 206600 -1970.7915 -1970.7915 10.291588 5.1511303 10.810403 14.913231 -1970.7915 0 206700 -1970.7915 -1970.7915 -0.52334397 0.61759522 -0.96975568 -1.2178714 -1970.7915 0 206800 -1970.7915 -1970.7915 -0.0012704468 0.0015748577 -0.0075050442 0.002118846 -1970.7915 0 206900 -1970.7915 -1970.7915 0.00021622235 0.00033905575 0.00079822822 -0.00048861692 -1970.7915 0 206971 -1970.7915 -1970.7915 -4.8421627e-08 -5.3497623e-07 3.7221956e-07 1.7491788e-08 -1970.7915 0 Loop time of 2.76642 on 1 procs for 779 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 = -1970.62123434 -1970.7915486 -1970.7915486 Force two-norm initial, final = 20.9166 7.65039e-10 Force max component initial, final = 19.8252 4.63974e-10 Final line search alpha, max atom move = 1 4.63974e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9325 | 1.9325 | 1.9325 | 0.0 | 69.86 Neigh | 0.40531 | 0.40531 | 0.40531 | 0.0 | 14.65 Comm | 0.14409 | 0.14409 | 0.14409 | 0.0 | 5.21 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.03 Other | | 0.2835 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 228 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 : 206971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206971 -1971.9812 -1971.9812 -6886.2784 -3331.1751 2079.5898 -19407.25 -1971.9812 0 207000 -1972.0948 -1972.0948 -135.34471 2829.1225 -1862.8399 -1372.3167 -1972.0948 0 207100 -1972.1042 -1972.1042 -3.5809572 344.33509 -321.47105 -33.606908 -1972.1042 0 207200 -1972.1046 -1972.1046 5.9579544 10.8422 17.536004 -10.504341 -1972.1046 0 207300 -1972.1047 -1972.1047 2.4534535 12.782696 -3.0405517 -2.3817835 -1972.1047 0 207400 -1972.1047 -1972.1047 -3.0773361 -5.6399668 -1.6030497 -1.9889919 -1972.1047 0 207500 -1972.1047 -1972.1047 -2.3560833 -3.9147827 -4.5138358 1.3603687 -1972.1047 0 207600 -1972.1047 -1972.1047 -0.96406557 -3.2273012 -0.58400944 0.9191139 -1972.1047 0 207700 -1972.1047 -1972.1047 -0.30498552 0.098272491 -0.051435925 -0.96179311 -1972.1047 0 207776 -1972.1047 -1972.1047 0.21055902 0.41160596 0.03251202 0.18755908 -1972.1047 0 Loop time of 2.91855 on 1 procs for 805 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 = -1971.98120363 -1972.10466416 -1972.10466416 Force two-norm initial, final = 18.0206 0.00040303 Force max component initial, final = 16.8331 0.000356839 Final line search alpha, max atom move = 1 0.000356839 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0292 | 2.0292 | 2.0292 | 0.0 | 69.53 Neigh | 0.47517 | 0.47517 | 0.47517 | 0.0 | 16.28 Comm | 0.15943 | 0.15943 | 0.15943 | 0.0 | 5.46 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.03 Other | | 0.2537 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 242 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 : 207776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207776 -1972.9588 -1972.9588 -4962.3868 -4473.449 3215.7004 -13629.412 -1972.9588 0 207800 -1973.0123 -1973.0123 -3416.1703 -3992.3696 -323.3001 -5932.8413 -1973.0123 0 207900 -1973.0187 -1973.0187 85.820841 -115.01344 261.86976 110.60621 -1973.0187 0 208000 -1973.0191 -1973.0191 87.600846 167.18874 50.565596 45.0482 -1973.0191 0 208100 -1973.0191 -1973.0191 0.082897568 0.24159586 1.3544839 -1.347387 -1973.0191 0 208200 -1973.0191 -1973.0191 0.08642278 -0.14798338 0.33075767 0.076494051 -1973.0191 0 208300 -1973.0191 -1973.0191 0.15455752 0.15549198 0.12559121 0.18258938 -1973.0191 0 208400 -1973.0191 -1973.0191 0.10623705 0.13302922 0.1138615 0.071820432 -1973.0191 0 208500 -1973.0191 -1973.0191 -0.0049958386 -0.014356248 -0.00086423672 0.00023296934 -1973.0191 0 208600 -1973.0191 -1973.0191 -0.0011373428 -0.0018817229 -0.0023840014 0.00085369575 -1973.0191 0 208700 -1973.0191 -1973.0191 -8.437468e-07 -2.8489918e-06 -7.8065203e-07 1.0984034e-06 -1973.0191 0 208800 -1973.0191 -1973.0191 5.8795052e-08 -1.6171383e-07 5.0036376e-07 -1.6226477e-07 -1973.0191 0 208875 -1973.0191 -1973.0191 -2.5509388e-08 -3.9631546e-08 -3.1296873e-08 -5.5997461e-09 -1973.0191 0 Loop time of 3.62412 on 1 procs for 1099 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 = -1972.95875373 -1973.01907915 -1973.01907915 Force two-norm initial, final = 13.3195 4.9053e-11 Force max component initial, final = 11.8163 3.43511e-11 Final line search alpha, max atom move = 1 3.43511e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9115 | 2.9115 | 2.9115 | 0.0 | 80.34 Neigh | 0.3023 | 0.3023 | 0.3023 | 0.0 | 8.34 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 3.49 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.03 Other | | 0.2824 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 167 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 : 208875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208875 -1973.4025 -1973.4025 -2269.644 -5313.7519 4477.6281 -5972.8082 -1973.4025 0 208900 -1973.4131 -1973.4131 118.82671 171.30382 136.17583 49.000483 -1973.4131 0 209000 -1973.4142 -1973.4142 -51.442766 158.86222 -260.41043 -52.780086 -1973.4142 0 209100 -1973.4142 -1973.4142 0.6146216 -10.354629 13.838005 -1.6395114 -1973.4142 0 209200 -1973.4142 -1973.4142 3.588027 -0.029705173 4.7091313 6.0846549 -1973.4142 0 209300 -1973.4142 -1973.4142 -0.10219077 0.16891718 -1.0420513 0.56656184 -1973.4142 0 209400 -1973.4142 -1973.4142 -0.32830434 -0.11470863 -0.54918524 -0.32101915 -1973.4142 0 209500 -1973.4142 -1973.4142 0.00030703458 5.7004496e-05 0.00035740267 0.00050669656 -1973.4142 0 209600 -1973.4142 -1973.4142 1.4908226e-06 -4.3155859e-06 -8.1160101e-06 1.6904064e-05 -1973.4142 0 209674 -1973.4142 -1973.4142 -7.7316264e-08 -1.056343e-07 -2.7234162e-08 -9.908033e-08 -1973.4142 0 Loop time of 2.80166 on 1 procs for 799 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 = -1973.40245084 -1973.41421967 -1973.41421967 Force two-norm initial, final = 8.12166 1.36274e-10 Force max component initial, final = 5.17664 9.15578e-11 Final line search alpha, max atom move = 1 9.15578e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0238 | 2.0238 | 2.0238 | 0.0 | 72.24 Neigh | 0.37462 | 0.37462 | 0.37462 | 0.0 | 13.37 Comm | 0.11565 | 0.11565 | 0.11565 | 0.0 | 4.13 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.03 Other | | 0.2865 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 152 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 : 209674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209674 -1973.297 -1973.297 641.20204 -5419.1864 5389.2809 1953.5117 -1973.297 0 209700 -1973.2991 -1973.2991 -108.77471 -241.76782 68.39855 -152.95485 -1973.2991 0 209800 -1973.2992 -1973.2992 -33.535959 -3.1551806 -64.205946 -33.246751 -1973.2992 0 209900 -1973.2992 -1973.2992 2.9755151 -1.1945203 2.2391507 7.8819148 -1973.2992 0 210000 -1973.2992 -1973.2992 1.0302051 0.268366 1.2117989 1.6104505 -1973.2992 0 210100 -1973.2992 -1973.2992 0.1027414 -0.11645391 0.14307953 0.28159859 -1973.2992 0 210169 -1973.2992 -1973.2992 -0.022302851 -0.012007253 -0.057955566 0.0030542667 -1973.2992 0 Loop time of 1.70563 on 1 procs for 495 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 = -1973.29700792 -1973.29921456 -1973.29921456 Force two-norm initial, final = 6.85889 5.74772e-05 Force max component initial, final = 4.69621 5.02144e-05 Final line search alpha, max atom move = 1 5.02144e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.278 | 1.278 | 1.278 | 0.0 | 74.93 Neigh | 0.17547 | 0.17547 | 0.17547 | 0.0 | 10.29 Comm | 0.072431 | 0.072431 | 0.072431 | 0.0 | 4.25 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.03 Other | | 0.179 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 210169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210169 -1972.6831 -1972.6831 3619.4675 763.99335 387.53858 9706.8705 -1972.6831 0 210200 -1972.7075 -1972.7075 -2279.5032 -1669.9704 -2950.3745 -2218.1648 -1972.7075 0 210300 -1972.7095 -1972.7095 11.182884 108.75309 -67.267689 -7.9367516 -1972.7095 0 210400 -1972.7095 -1972.7095 -2.190494 -2.989715 1.9226385 -5.5044055 -1972.7095 0 210500 -1972.7095 -1972.7095 -1.8315399 -1.5932356 -0.28042345 -3.6209606 -1972.7095 0 210600 -1972.7095 -1972.7095 0.23663044 0.22203723 0.13969436 0.34815974 -1972.7095 0 210700 -1972.7095 -1972.7095 0.058315031 0.027440726 0.1028659 0.044638465 -1972.7095 0 210800 -1972.7095 -1972.7095 -0.011498894 -0.022212015 0.008937337 -0.021222002 -1972.7095 0 210900 -1972.7095 -1972.7095 -0.00030490719 0.000161466 -0.00086632826 -0.00020985932 -1972.7095 0 210953 -1972.7095 -1972.7095 1.4231748e-07 -1.0637746e-07 2.5876542e-07 2.7456449e-07 -1972.7095 0 Loop time of 2.72056 on 1 procs for 784 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 = -1972.68306577 -1972.70952011 -1972.70952011 Force two-norm initial, final = 8.88571 3.99134e-10 Force max component initial, final = 8.41216 2.3793e-10 Final line search alpha, max atom move = 1 2.3793e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9819 | 1.9819 | 1.9819 | 0.0 | 72.85 Neigh | 0.31605 | 0.31605 | 0.31605 | 0.0 | 11.62 Comm | 0.16988 | 0.16988 | 0.16988 | 0.0 | 6.24 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.03 Other | | 0.2517 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 210953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210953 -1972.083 -1972.083 3464.0803 -4668.5935 5151.8593 9908.9751 -1972.083 0 211000 -1972.1106 -1972.1106 -393.16694 143.21573 -358.97418 -963.74237 -1972.1106 0 211100 -1972.1118 -1972.1118 -65.49741 -13.171355 -181.09631 -2.2245637 -1972.1118 0 211200 -1972.1118 -1972.1118 0.49254171 -2.6642682 -1.4884253 5.6303186 -1972.1118 0 211300 -1972.1118 -1972.1118 13.105977 31.743444 23.746401 -16.171913 -1972.1118 0 211400 -1972.1118 -1972.1118 -0.25004567 -0.83203521 -0.6728416 0.75473981 -1972.1118 0 211500 -1972.1118 -1972.1118 0.048995121 0.060430464 0.017711913 0.068842987 -1972.1118 0 211600 -1972.1118 -1972.1118 -0.0080624477 -0.0020732434 -0.016055949 -0.0060581511 -1972.1118 0 211681 -1972.1118 -1972.1118 -1.3320924e-05 -0.0014459884 -0.00033417587 0.0017402015 -1972.1118 0 Loop time of 2.45385 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 = -1972.08303626 -1972.11181326 -1972.11181326 Force two-norm initial, final = 10.8753 2.462e-06 Force max component initial, final = 8.58901 1.5083e-06 Final line search alpha, max atom move = 1 1.5083e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8451 | 1.8451 | 1.8451 | 0.0 | 75.19 Neigh | 0.24532 | 0.24532 | 0.24532 | 0.0 | 10.00 Comm | 0.088465 | 0.088465 | 0.088465 | 0.0 | 3.61 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.03 Other | | 0.274 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 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 : 211681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211681 -1971.3096 -1971.3096 4655.8358 -4005.4522 4970.2325 13002.727 -1971.3096 0 211700 -1971.3491 -1971.3491 21.519141 556.95591 47.839005 -540.23749 -1971.3491 0 211800 -1971.3556 -1971.3556 55.062662 -102.92458 223.28654 44.826029 -1971.3556 0 211900 -1971.3556 -1971.3556 -6.6736765 1.3980896 -12.179279 -9.2398403 -1971.3556 0 212000 -1971.3556 -1971.3556 9.5255417 -7.1981646 48.84269 -13.067901 -1971.3556 0 212100 -1971.3556 -1971.3556 0.34398753 -3.815556 6.5294048 -1.6818861 -1971.3556 0 212200 -1971.3556 -1971.3556 -0.040090416 -0.22113182 -0.41733515 0.51819572 -1971.3556 0 212300 -1971.3556 -1971.3556 -0.028401658 -0.25687026 0.068089827 0.10357546 -1971.3556 0 212400 -1971.3556 -1971.3556 -0.00044738799 0.0007609799 4.4622624e-05 -0.0021477665 -1971.3556 0 212500 -1971.3556 -1971.3556 -9.9432221e-08 -1.6603915e-07 3.950365e-07 -5.2729401e-07 -1971.3556 0 212600 -1971.3556 -1971.3556 -1.1536048e-07 9.101189e-08 -1.497725e-07 -2.8732083e-07 -1971.3556 0 212623 -1971.3556 -1971.3556 -5.2966132e-08 -3.8527076e-08 -6.7662783e-08 -5.2708538e-08 -1971.3556 0 Loop time of 3.24907 on 1 procs for 942 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 = -1971.3095517 -1971.35563337 -1971.35563337 Force two-norm initial, final = 13.0811 8.8602e-11 Force max component initial, final = 11.2729 5.86697e-11 Final line search alpha, max atom move = 1 5.86697e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4749 | 2.4749 | 2.4749 | 0.0 | 76.17 Neigh | 0.41214 | 0.41214 | 0.41214 | 0.0 | 12.68 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 3.26 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.03 Other | | 0.2548 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60202 ave 60202 max 60202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60202 Ave neighs/atom = 518.983 Neighbor list builds = 196 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 : 212623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212623 -1970.5302 -1970.5302 4768.2046 -3449.909 4410.8713 13343.652 -1970.5302 0 212700 -1970.5778 -1970.5778 393.94784 390.14592 558.07679 233.62083 -1970.5778 0 212800 -1970.5787 -1970.5787 -3.0194845 -15.807937 4.6029374 2.1465463 -1970.5787 0 212900 -1970.5787 -1970.5787 -13.648506 12.74741 -20.890018 -32.80291 -1970.5787 0 213000 -1970.5787 -1970.5787 1.6921833 9.3997244 -3.4104193 -0.91275522 -1970.5787 0 213100 -1970.5787 -1970.5787 -0.40690645 -0.28620996 -0.45407843 -0.48043096 -1970.5787 0 213194 -1970.5787 -1970.5787 0.13249646 0.20430184 0.33176338 -0.13857584 -1970.5787 0 Loop time of 2.19193 on 1 procs for 571 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 = -1970.5302359 -1970.57874927 -1970.57874927 Force two-norm initial, final = 13.1047 0.000518071 Force max component initial, final = 11.5715 0.000287759 Final line search alpha, max atom move = 1 0.000287759 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5107 | 1.5107 | 1.5107 | 0.0 | 68.92 Neigh | 0.44574 | 0.44574 | 0.44574 | 0.0 | 20.34 Comm | 0.072527 | 0.072527 | 0.072527 | 0.0 | 3.31 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.03 Other | | 0.1621 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 212 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 : 213194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213194 -1969.8309 -1969.8309 4350.3708 -2827.291 3650.4068 12227.997 -1969.8309 0 213200 -1969.858 -1969.858 59.431981 -1464.9387 2811.5968 -1168.3622 -1969.858 0 213300 -1969.8708 -1969.8708 46.370075 -152.29688 86.810036 204.59707 -1969.8708 0 213400 -1969.871 -1969.871 -0.099141556 -2.8102253 -5.094107 7.6069076 -1969.871 0 213500 -1969.8711 -1969.8711 -2.9408415 10.079907 -6.1198107 -12.782621 -1969.8711 0 213600 -1969.8711 -1969.8711 -2.8796904 -2.7763154 -2.5579344 -3.3048215 -1969.8711 0 213700 -1969.8711 -1969.8711 0.1351182 0.097679441 0.53760828 -0.22993311 -1969.8711 0 213800 -1969.8711 -1969.8711 0.28968464 0.067520404 0.27440054 0.52713299 -1969.8711 0 213900 -1969.8711 -1969.8711 0.081330752 0.065436785 0.076398193 0.10215728 -1969.8711 0 214000 -1969.8711 -1969.8711 0.00018637654 0.00015489256 0.00020448325 0.00019975382 -1969.8711 0 214064 -1969.8711 -1969.8711 4.2457931e-06 1.1868519e-05 1.3137876e-05 -1.2269017e-05 -1969.8711 0 Loop time of 2.97711 on 1 procs for 870 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 = -1969.83092357 -1969.87105857 -1969.87105857 Force two-norm initial, final = 11.8462 1.97691e-08 Force max component initial, final = 10.607 1.13985e-08 Final line search alpha, max atom move = 1 1.13985e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2778 | 2.2778 | 2.2778 | 0.0 | 76.51 Neigh | 0.40583 | 0.40583 | 0.40583 | 0.0 | 13.63 Comm | 0.085867 | 0.085867 | 0.085867 | 0.0 | 2.88 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.03 Other | | 0.2064 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 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 : 214064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214064 -1969.2569 -1969.2569 3660.8609 -2122.685 2879.8495 10225.418 -1969.2569 0 214100 -1969.283 -1969.283 -67.687111 -568.90048 745.64848 -379.80934 -1969.283 0 214200 -1969.2846 -1969.2846 -253.02174 -342.51105 -194.72038 -221.8338 -1969.2846 0 214300 -1969.2846 -1969.2846 -26.97225 8.9800029 -57.23438 -32.662373 -1969.2846 0 214400 -1969.2846 -1969.2846 3.6683684 8.5286623 4.9985074 -2.5220644 -1969.2846 0 214500 -1969.2846 -1969.2846 0.067195335 0.00089713204 0.27001789 -0.069329012 -1969.2846 0 214600 -1969.2846 -1969.2846 -0.00052432589 0.0026989184 -0.0030148625 -0.0012570336 -1969.2846 0 214700 -1969.2846 -1969.2846 0.0012807138 0.0027674605 -0.0018596625 0.0029343432 -1969.2846 0 214800 -1969.2846 -1969.2846 3.204371e-06 8.750021e-06 -2.7821865e-06 3.6452786e-06 -1969.2846 0 214900 -1969.2846 -1969.2846 1.3391115e-08 1.9129095e-08 -1.8222304e-08 3.9266554e-08 -1969.2846 0 214902 -1969.2846 -1969.2846 -1.4854285e-07 -8.3162123e-08 -3.7386614e-07 1.1399716e-08 -1969.2846 0 Loop time of 2.77327 on 1 procs for 838 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 = -1969.25685226 -1969.28463923 -1969.28463923 Force two-norm initial, final = 9.81655 3.38931e-10 Force max component initial, final = 8.87212 3.24446e-10 Final line search alpha, max atom move = 1 3.24446e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1009 | 2.1009 | 2.1009 | 0.0 | 75.76 Neigh | 0.36966 | 0.36966 | 0.36966 | 0.0 | 13.33 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 3.66 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.03 Other | | 0.1999 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 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 : 214902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214902 -1968.8338 -1968.8338 2727.7825 -1466.786 2070.1312 7580.0023 -1968.8338 0 215000 -1968.8491 -1968.8491 -179.28656 -120.07045 -297.67244 -120.11678 -1968.8491 0 215100 -1968.8492 -1968.8492 -2.0435205 -6.8428908 8.5095464 -7.797217 -1968.8492 0 215200 -1968.8492 -1968.8492 5.1211693 -15.669734 22.146703 8.886539 -1968.8492 0 215300 -1968.8492 -1968.8492 0.057998853 0.114481 0.078249242 -0.018733682 -1968.8492 0 215400 -1968.8492 -1968.8492 -0.016911112 -0.0095012217 -0.023501922 -0.017730192 -1968.8492 0 215500 -1968.8492 -1968.8492 -0.0007572134 -0.0010609209 -0.00018776938 -0.0010229499 -1968.8492 0 215600 -1968.8492 -1968.8492 -0.00011362051 -1.3206317e-05 -0.00018606434 -0.00014159087 -1968.8492 0 215700 -1968.8492 -1968.8492 3.7832768e-08 1.8518901e-07 1.5619285e-07 -2.2788355e-07 -1968.8492 0 215800 -1968.8492 -1968.8492 -1.6075488e-08 1.7605815e-08 3.6877639e-08 -1.0270992e-07 -1968.8492 0 215807 -1968.8492 -1968.8492 -3.1103877e-07 -5.2788093e-07 -2.7927579e-07 -1.259596e-07 -1968.8492 0 Loop time of 3.06913 on 1 procs for 905 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 = -1968.83375239 -1968.8491862 -1968.8491862 Force two-norm initial, final = 7.24545 5.34615e-10 Force max component initial, final = 6.57826 4.58213e-10 Final line search alpha, max atom move = 1 4.58213e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2203 | 2.2203 | 2.2203 | 0.0 | 72.34 Neigh | 0.38867 | 0.38867 | 0.38867 | 0.0 | 12.66 Comm | 0.13285 | 0.13285 | 0.13285 | 0.0 | 4.33 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.03 Other | | 0.3261 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 184 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 : 215807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215807 -1968.5717 -1968.5717 1584.9214 -970.50243 1123.0559 4602.2105 -1968.5717 0 215900 -1968.5776 -1968.5776 -156.73834 -223.08655 -382.57595 135.44748 -1968.5776 0 216000 -1968.5776 -1968.5776 30.353466 -4.6289253 72.075735 23.613588 -1968.5776 0 216100 -1968.5776 -1968.5776 2.7311472 -0.23639714 4.348749 4.0810898 -1968.5776 0 216200 -1968.5776 -1968.5776 -0.14263529 0.23266988 0.034627853 -0.6952036 -1968.5776 0 216300 -1968.5776 -1968.5776 0.10270448 0.14903039 0.23673026 -0.077647219 -1968.5776 0 216400 -1968.5776 -1968.5776 0.00096391939 0.00019235492 0.00113345 0.0015659532 -1968.5776 0 216500 -1968.5776 -1968.5776 1.4207591e-08 -3.3472065e-07 -4.0234115e-07 7.7968458e-07 -1968.5776 0 216600 -1968.5776 -1968.5776 -3.6212934e-08 -8.7158983e-08 2.2918153e-07 -2.5066135e-07 -1968.5776 0 216620 -1968.5776 -1968.5776 -1.328745e-07 6.2181721e-08 4.9664446e-07 -9.5744967e-07 -1968.5776 0 Loop time of 2.70345 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 = -1968.57169525 -1968.5776407 -1968.5776407 Force two-norm initial, final = 4.39111 9.49894e-10 Force max component initial, final = 3.99467 8.31047e-10 Final line search alpha, max atom move = 1 8.31047e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0773 | 2.0773 | 2.0773 | 0.0 | 76.84 Neigh | 0.3058 | 0.3058 | 0.3058 | 0.0 | 11.31 Comm | 0.092594 | 0.092594 | 0.092594 | 0.0 | 3.43 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.03 Other | | 0.2266 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 216620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216620 -1968.4759 -1968.4759 563.42201 -347.35607 366.19628 1671.4258 -1968.4759 0 216700 -1968.4767 -1968.4767 -1.4626325 -2.4690674 13.584869 -15.503699 -1968.4767 0 216800 -1968.4767 -1968.4767 -0.21653821 0.44524623 0.51791775 -1.6127786 -1968.4767 0 216900 -1968.4767 -1968.4767 0.091886728 1.7757526 -1.4164067 -0.083685779 -1968.4767 0 217000 -1968.4767 -1968.4767 -0.12787535 -0.2957008 -0.37008455 0.28215929 -1968.4767 0 217100 -1968.4767 -1968.4767 -0.76772922 -1.5738692 -0.10945247 -0.61986604 -1968.4767 0 217200 -1968.4767 -1968.4767 -0.010445816 0.057002339 -0.027185939 -0.061153849 -1968.4767 0 217205 -1968.4767 -1968.4767 0.0049985612 0.0029768301 0.010988192 0.0010306618 -1968.4767 0 Loop time of 2.0186 on 1 procs for 585 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 = -1968.47589368 -1968.47672022 -1968.47672022 Force two-norm initial, final = 1.59037 1.25051e-05 Force max component initial, final = 1.45093 9.53896e-06 Final line search alpha, max atom move = 1 9.53896e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 72.76 Neigh | 0.23369 | 0.23369 | 0.23369 | 0.0 | 11.58 Comm | 0.05446 | 0.05446 | 0.05446 | 0.0 | 2.70 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.03 Other | | 0.2609 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 110 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 : 217205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217205 -1968.5465 -1968.5465 -371.78393 196.45107 -175.90304 -1135.8998 -1968.5465 0 217300 -1968.5469 -1968.5469 1.0746935 16.172526 -9.6292184 -3.3192268 -1968.5469 0 217400 -1968.5469 -1968.5469 -2.3635855 2.8772195 -0.40457676 -9.5633991 -1968.5469 0 217500 -1968.5469 -1968.5469 1.1795486 0.22555132 1.7423358 1.5707586 -1968.5469 0 217600 -1968.5469 -1968.5469 0.70940823 0.037751853 0.84578034 1.2446925 -1968.5469 0 217700 -1968.5469 -1968.5469 -0.047384465 -0.071230575 -0.067701105 -0.0032217146 -1968.5469 0 217800 -1968.5469 -1968.5469 -0.002203033 -0.0056808069 -0.0064433394 0.0055150474 -1968.5469 0 217825 -1968.5469 -1968.5469 -0.0014067443 -0.0023858448 -0.0024062142 0.00057182605 -1968.5469 0 Loop time of 2.03707 on 1 procs for 620 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 = -1968.54654315 -1968.54690639 -1968.54690639 Force two-norm initial, final = 1.05956 3.92758e-06 Force max component initial, final = 0.986088 2.08881e-06 Final line search alpha, max atom move = 1 2.08881e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5604 | 1.5604 | 1.5604 | 0.0 | 76.60 Neigh | 0.19526 | 0.19526 | 0.19526 | 0.0 | 9.59 Comm | 0.068562 | 0.068562 | 0.068562 | 0.0 | 3.37 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.03 Other | | 0.212 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 217825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217825 -1968.7844 -1968.7844 -1423.6868 761.48088 -1039.2418 -3993.2993 -1968.7844 0 217900 -1968.7888 -1968.7888 6.4559561 115.62832 -59.493722 -36.76673 -1968.7888 0 218000 -1968.7889 -1968.7889 2.9766867 13.249401 10.08666 -14.406001 -1968.7889 0 218100 -1968.7889 -1968.7889 0.27511856 -2.0499379 -0.96824904 3.8435426 -1968.7889 0 218200 -1968.7889 -1968.7889 1.0944412 2.5830453 0.55280906 0.14746939 -1968.7889 0 218300 -1968.7889 -1968.7889 -0.015680137 0.017190213 -0.02213874 -0.042091883 -1968.7889 0 218400 -1968.7889 -1968.7889 -0.00040964587 -0.0011714673 -0.00091470101 0.00085723068 -1968.7889 0 218500 -1968.7889 -1968.7889 -2.3169515e-06 -1.5802371e-05 1.1318997e-05 -2.4674799e-06 -1968.7889 0 218596 -1968.7889 -1968.7889 5.368944e-07 -6.1864661e-06 5.1258522e-06 2.671297e-06 -1968.7889 0 Loop time of 2.61442 on 1 procs for 771 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 = -1968.78441515 -1968.78891623 -1968.78891623 Force two-norm initial, final = 3.80128 7.41858e-09 Force max component initial, final = 3.46655 5.36981e-09 Final line search alpha, max atom move = 1 5.36981e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9827 | 1.9827 | 1.9827 | 0.0 | 75.84 Neigh | 0.34608 | 0.34608 | 0.34608 | 0.0 | 13.24 Comm | 0.065558 | 0.065558 | 0.065558 | 0.0 | 2.51 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.03 Other | | 0.2191 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 131 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 : 218596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218596 -1969.1846 -1969.1846 -2284.4367 1454.2413 -1731.0369 -6576.5146 -1969.1846 0 218600 -1969.1914 -1969.1914 197.78668 2399.3677 4184.911 -5990.9187 -1969.1914 0 218700 -1969.1971 -1969.1971 -30.332945 -29.004807 -64.625722 2.6316948 -1969.1971 0 218800 -1969.1972 -1969.1972 -22.692366 32.196651 -47.8916 -52.382149 -1969.1972 0 218900 -1969.1972 -1969.1972 0.67022403 -2.8855819 3.633262 1.2629921 -1969.1972 0 219000 -1969.1972 -1969.1972 3.7578736 7.1331136 0.036596049 4.103911 -1969.1972 0 219100 -1969.1972 -1969.1972 -2.6842819 -4.2215504 -2.8073758 -1.0239195 -1969.1972 0 219200 -1969.1972 -1969.1972 -0.055090645 -0.30028818 -0.31296115 0.4479774 -1969.1972 0 219300 -1969.1972 -1969.1972 -0.1405626 0.70797838 -0.61867376 -0.51099243 -1969.1972 0 219400 -1969.1972 -1969.1972 0.027426758 0.14861082 -0.039161675 -0.027168874 -1969.1972 0 219500 -1969.1972 -1969.1972 0.021005411 0.028883264 0.042563619 -0.008430651 -1969.1972 0 219600 -1969.1972 -1969.1972 0.0058641606 -0.0045796683 0.0083476534 0.013824497 -1969.1972 0 219700 -1969.1972 -1969.1972 0.004979834 0.01737024 0.0315321 -0.033962838 -1969.1972 0 219800 -1969.1972 -1969.1972 0.00070298255 0.00061758111 0.00079001564 0.00070135089 -1969.1972 0 219900 -1969.1972 -1969.1972 0.00018478617 0.0010562467 -2.6765327e-05 -0.0004751229 -1969.1972 0 220000 -1969.1972 -1969.1972 7.1264048e-05 7.3286751e-05 4.7346315e-05 9.3159077e-05 -1969.1972 0 220100 -1969.1972 -1969.1972 9.8716541e-08 2.6668055e-08 8.1948915e-08 1.8753265e-07 -1969.1972 0 220158 -1969.1972 -1969.1972 -2.3029098e-08 -6.1232761e-09 -4.0220189e-08 -2.2743828e-08 -1969.1972 0 Loop time of 5.16043 on 1 procs for 1562 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 = -1969.1845933 -1969.19718668 -1969.19718668 Force two-norm initial, final = 6.30211 5.9195e-11 Force max component initial, final = 5.70848 3.4907e-11 Final line search alpha, max atom move = 1 3.4907e-11 Iterations, force evaluations = 1562 3124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.166 | 4.166 | 4.166 | 0.0 | 80.73 Neigh | 0.31952 | 0.31952 | 0.31952 | 0.0 | 6.19 Comm | 0.21606 | 0.21606 | 0.21606 | 0.0 | 4.19 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.01 Modify | 0.0017235 | 0.0017235 | 0.0017235 | 0.0 | 0.03 Other | | 0.4568 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 220158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220158 -1969.7351 -1969.7351 -3170.0494 1860.2197 -2433.3203 -8937.0475 -1969.7351 0 220200 -1969.7577 -1969.7577 -875.12959 -780.53499 -1309.7978 -535.05595 -1969.7577 0 220300 -1969.7587 -1969.7587 -56.664358 -4.5998356 -141.46615 -23.927091 -1969.7587 0 220400 -1969.7588 -1969.7588 21.243285 55.011608 29.573082 -20.854835 -1969.7588 0 220500 -1969.7588 -1969.7588 -3.7493612 -12.692253 4.006167 -2.5619979 -1969.7588 0 220600 -1969.7588 -1969.7588 0.095439836 0.45768127 0.45634622 -0.62770798 -1969.7588 0 220700 -1969.7588 -1969.7588 0.45787419 -0.025765516 0.99466914 0.40471895 -1969.7588 0 220746 -1969.7588 -1969.7588 0.2081742 0.19489825 0.1340787 0.29554567 -1969.7588 0 Loop time of 2.15835 on 1 procs for 588 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 = -1969.73508059 -1969.75876106 -1969.75876106 Force two-norm initial, final = 8.56217 0.000364739 Force max component initial, final = 7.75628 0.000256505 Final line search alpha, max atom move = 1 0.000256505 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5049 | 1.5049 | 1.5049 | 0.0 | 69.72 Neigh | 0.27981 | 0.27981 | 0.27981 | 0.0 | 12.96 Comm | 0.13024 | 0.13024 | 0.13024 | 0.0 | 6.03 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.03 Other | | 0.2426 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 152 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 : 220746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220746 -1970.4138 -1970.4138 -3890.3933 2357.2479 -3151.6535 -10876.774 -1970.4138 0 220800 -1970.4479 -1970.4479 217.6944 -541.11007 381.93809 812.25518 -1970.4479 0 220900 -1970.4493 -1970.4493 -19.089728 -29.498163 24.239065 -52.010087 -1970.4493 0 221000 -1970.4493 -1970.4493 -20.860534 69.672479 -46.727795 -85.526285 -1970.4493 0 221100 -1970.4494 -1970.4494 -3.3597321 1.0889483 -0.028876678 -11.139268 -1970.4494 0 221200 -1970.4494 -1970.4494 0.40255572 -0.00079419169 0.38260825 0.82585309 -1970.4494 0 221300 -1970.4494 -1970.4494 -0.16843034 -0.25576884 -0.16877291 -0.080749267 -1970.4494 0 221400 -1970.4494 -1970.4494 -0.043521452 -0.03061762 -0.010863816 -0.08908292 -1970.4494 0 221429 -1970.4494 -1970.4494 -0.099218177 -0.064757855 0.056206972 -0.28910365 -1970.4494 0 Loop time of 2.47641 on 1 procs for 683 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 = -1970.41384327 -1970.44935148 -1970.44935148 Force two-norm initial, final = 10.476 0.000271236 Force max component initial, final = 9.43777 0.000250864 Final line search alpha, max atom move = 1 0.000250864 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8329 | 1.8329 | 1.8329 | 0.0 | 74.01 Neigh | 0.36446 | 0.36446 | 0.36446 | 0.0 | 14.72 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 4.52 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.03 Other | | 0.1661 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 221429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221429 -1971.1787 -1971.1787 -4322.7369 2898.5925 -3779.9467 -12086.856 -1971.1787 0 221500 -1971.2221 -1971.2221 -64.854343 144.87825 -232.61706 -106.82422 -1971.2221 0 221600 -1971.2229 -1971.2229 115.51887 58.448552 14.526422 273.58165 -1971.2229 0 221700 -1971.2229 -1971.2229 5.1551037 6.5906566 3.595447 5.2792075 -1971.2229 0 221800 -1971.2229 -1971.2229 -4.5313698 -5.4762881 -7.313648 -0.80417341 -1971.2229 0 221900 -1971.2229 -1971.2229 -1.0223494 -1.8924572 -2.3451985 1.1706074 -1971.2229 0 222000 -1971.2229 -1971.2229 -1.1985603 -0.20130077 -1.6399857 -1.7543944 -1971.2229 0 222100 -1971.2229 -1971.2229 -0.1886364 -0.23522183 -0.11080765 -0.21987972 -1971.2229 0 222200 -1971.2229 -1971.2229 -0.00044267711 -0.00055610219 -0.00046797346 -0.00030395568 -1971.2229 0 222300 -1971.2229 -1971.2229 -2.352349e-06 -2.7932706e-06 -1.3274828e-06 -2.9362937e-06 -1971.2229 0 222395 -1971.2229 -1971.2229 1.5739445e-07 7.1901465e-08 6.123145e-08 3.3905045e-07 -1971.2229 0 Loop time of 3.33989 on 1 procs for 966 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 = -1971.17870997 -1971.22289394 -1971.22289394 Force two-norm initial, final = 11.753 3.12687e-10 Force max component initial, final = 10.4851 2.94135e-10 Final line search alpha, max atom move = 1 2.94135e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4933 | 2.4933 | 2.4933 | 0.0 | 74.65 Neigh | 0.48581 | 0.48581 | 0.48581 | 0.0 | 14.55 Comm | 0.071881 | 0.071881 | 0.071881 | 0.0 | 2.15 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.03 Other | | 0.2876 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 222395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222395 -1971.9531 -1971.9531 -4188.7242 3563.1513 -4329.4106 -11799.913 -1971.9531 0 222400 -1971.9823 -1971.9823 527.59567 5197.9225 -2759.6402 -855.49535 -1971.9823 0 222500 -1971.9968 -1971.9968 -35.758307 -43.540538 -35.869333 -27.865051 -1971.9968 0 222600 -1971.9971 -1971.9971 -97.84402 -110.20455 -45.192855 -138.13465 -1971.9971 0 222700 -1971.9971 -1971.9971 -19.811527 -24.392688 7.2163165 -42.258209 -1971.9971 0 222800 -1971.9971 -1971.9971 -0.12546224 -0.34128758 -0.063798172 0.028699021 -1971.9971 0 222900 -1971.9971 -1971.9971 0.5091455 0.66633752 0.54660268 0.31449631 -1971.9971 0 223000 -1971.9971 -1971.9971 0.009005736 0.010469904 0.0067493878 0.0097979165 -1971.9971 0 223100 -1971.9971 -1971.9971 8.904683e-07 -3.3369945e-06 1.656124e-05 -1.0552841e-05 -1971.9971 0 223200 -1971.9971 -1971.9971 5.5589341e-07 -8.956004e-07 2.6001893e-06 -3.6908659e-08 -1971.9971 0 223202 -1971.9971 -1971.9971 2.9559581e-07 5.2232388e-07 -8.7841744e-08 4.5230531e-07 -1971.9971 0 Loop time of 2.91242 on 1 procs for 807 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 = -1971.95306237 -1971.99711972 -1971.99711972 Force two-norm initial, final = 11.8087 9.40983e-10 Force max component initial, final = 10.2334 4.52781e-10 Final line search alpha, max atom move = 1 4.52781e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0366 | 2.0366 | 2.0366 | 0.0 | 69.93 Neigh | 0.54534 | 0.54534 | 0.54534 | 0.0 | 18.72 Comm | 0.14833 | 0.14833 | 0.14833 | 0.0 | 5.09 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.03 Other | | 0.1811 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 223202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223202 -1972.6125 -1972.6125 -3501.7446 4092.57 -4720.2358 -9877.5681 -1972.6125 0 223300 -1972.6434 -1972.6434 15.407298 -212.28842 52.255131 206.25519 -1972.6434 0 223400 -1972.6437 -1972.6437 43.118287 19.137414 29.83607 80.381376 -1972.6437 0 223500 -1972.6437 -1972.6437 0.86493002 33.953216 -8.3990721 -22.959354 -1972.6437 0 223600 -1972.6437 -1972.6437 6.4495673 -0.25226851 10.837353 8.7636171 -1972.6437 0 223700 -1972.6437 -1972.6437 -0.72060432 3.5201578 -5.9571001 0.27512931 -1972.6437 0 223800 -1972.6437 -1972.6437 0.79238471 0.7152471 1.4063359 0.25557114 -1972.6437 0 223900 -1972.6437 -1972.6437 -0.22469333 -0.47518705 -0.29625728 0.097364349 -1972.6437 0 224000 -1972.6437 -1972.6437 -0.059445067 -0.1470929 -0.059256832 0.028014534 -1972.6437 0 224017 -1972.6437 -1972.6437 0.027306378 -0.04776689 0.026088558 0.10359747 -1972.6437 0 Loop time of 2.90638 on 1 procs for 815 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 = -1972.61249217 -1972.64373259 -1972.64373259 Force two-norm initial, final = 10.5151 0.000117158 Force max component initial, final = 8.56394 8.98255e-05 Final line search alpha, max atom move = 1 8.98255e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1144 | 2.1144 | 2.1144 | 0.0 | 72.75 Neigh | 0.43212 | 0.43212 | 0.43212 | 0.0 | 14.87 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 3.61 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.03 Other | | 0.2539 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 219 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 : 224017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224017 -1972.9839 -1972.9839 -1791.502 4654.431 -4723.0049 -5305.9321 -1972.9839 0 224100 -1972.9939 -1972.9939 61.35211 66.196787 -82.640456 200.5 -1972.9939 0 224200 -1972.994 -1972.994 -4.6323116 2.220106 -2.0833164 -14.033724 -1972.994 0 224300 -1972.994 -1972.994 -2.1739572 -1.0479863 -4.0540373 -1.4198479 -1972.994 0 224400 -1972.994 -1972.994 -0.30237265 -0.02880408 -0.29611316 -0.58220072 -1972.994 0 224500 -1972.994 -1972.994 0.058672038 0.097283652 0.041951475 0.036780986 -1972.994 0 224600 -1972.994 -1972.994 0.0021622851 0.0024394351 0.0031471435 0.00090027662 -1972.994 0 224635 -1972.994 -1972.994 3.4135375e-05 2.3377667e-05 2.4427831e-05 5.4600627e-05 -1972.994 0 Loop time of 2.29837 on 1 procs for 618 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 = -1972.98390016 -1972.99395925 -1972.99395925 Force two-norm initial, final = 7.52659 7.74113e-08 Force max component initial, final = 4.59929 4.7331e-08 Final line search alpha, max atom move = 1 4.7331e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7099 | 1.7099 | 1.7099 | 0.0 | 74.40 Neigh | 0.27051 | 0.27051 | 0.27051 | 0.0 | 11.77 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 4.44 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.03 Other | | 0.215 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 224635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224635 -1972.8836 -1972.8836 821.55101 4895.8229 -4364.0578 1932.8879 -1972.8836 0 224700 -1972.8852 -1972.8852 79.059596 14.377678 38.409655 184.39146 -1972.8852 0 224800 -1972.8852 -1972.8852 -5.3617506 -2.6541957 -7.8320631 -5.5989932 -1972.8852 0 224900 -1972.8852 -1972.8852 0.11955031 0.22363509 0.135062 -4.615622e-05 -1972.8852 0 225000 -1972.8852 -1972.8852 0.0030613221 -0.013688152 -0.0087127551 0.031584873 -1972.8852 0 225100 -1972.8852 -1972.8852 8.1921002e-05 0.00067707658 0.00014891713 -0.0005802307 -1972.8852 0 225200 -1972.8852 -1972.8852 1.9902844e-06 1.9659808e-06 1.4536941e-06 2.5511783e-06 -1972.8852 0 225204 -1972.8852 -1972.8852 3.3636825e-07 -7.3629185e-07 1.4281244e-06 3.1727223e-07 -1972.8852 0 Loop time of 1.86877 on 1 procs for 569 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 = -1972.88358663 -1972.88516582 -1972.88516582 Force two-norm initial, final = 5.9439 1.42603e-09 Force max component initial, final = 4.24333 1.23809e-09 Final line search alpha, max atom move = 1 1.23809e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5256 | 1.5256 | 1.5256 | 0.0 | 81.64 Neigh | 0.13332 | 0.13332 | 0.13332 | 0.0 | 7.13 Comm | 0.051255 | 0.051255 | 0.051255 | 0.0 | 2.74 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.03 Other | | 0.1579 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 86 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 : 225204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225204 -1972.2129 -1972.2129 3835.9623 4683.5928 -3633.9091 10458.203 -1972.2129 0 225300 -1972.2439 -1972.2439 226.00321 298.10385 -31.659235 411.56503 -1972.2439 0 225400 -1972.2441 -1972.2441 -15.782839 -32.954794 21.558096 -35.951818 -1972.2441 0 225500 -1972.2441 -1972.2441 3.5199902 2.6867636 2.5027153 5.3704917 -1972.2441 0 225600 -1972.2441 -1972.2441 2.7468369 1.5393121 3.3943811 3.3068177 -1972.2441 0 225700 -1972.2441 -1972.2441 0.019380356 0.0098178064 0.01495523 0.033368031 -1972.2441 0 225800 -1972.2441 -1972.2441 -0.0047333453 -0.0026686187 -0.01310581 0.0015743931 -1972.2441 0 225900 -1972.2441 -1972.2441 -1.7282751e-05 2.5114961e-05 -0.00016291362 8.5950411e-05 -1972.2441 0 225987 -1972.2441 -1972.2441 -8.1205255e-08 -1.0601123e-07 -6.2934378e-08 -7.4670155e-08 -1972.2441 0 Loop time of 2.80028 on 1 procs for 783 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 = -1972.21285425 -1972.24414005 -1972.24414005 Force two-norm initial, final = 10.8436 1.77098e-10 Force max component initial, final = 9.0648 9.1897e-11 Final line search alpha, max atom move = 1 9.1897e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1512 | 2.1512 | 2.1512 | 0.0 | 76.82 Neigh | 0.36487 | 0.36487 | 0.36487 | 0.0 | 13.03 Comm | 0.070385 | 0.070385 | 0.070385 | 0.0 | 2.51 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.03 Other | | 0.2128 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 225987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225987 -1971.0394 -1971.0394 6839.5738 3960.2033 -2598.186 19156.704 -1971.0394 0 226000 -1971.1185 -1971.1185 1957.6325 2512.5074 2640.9037 719.48632 -1971.1185 0 226100 -1971.1362 -1971.1362 401.70596 9.2487171 88.22019 1107.649 -1971.1362 0 226200 -1971.137 -1971.137 7.8275531 112.96801 41.860123 -131.34547 -1971.137 0 226300 -1971.137 -1971.137 16.609196 90.100904 -22.800062 -17.473254 -1971.137 0 226400 -1971.137 -1971.137 1.1278708 1.2921866 0.97895204 1.1124736 -1971.137 0 226500 -1971.137 -1971.137 9.5890901 7.42124 9.0391993 12.306831 -1971.137 0 226600 -1971.137 -1971.137 -0.092707061 -0.11328096 -0.063588401 -0.10125182 -1971.137 0 226700 -1971.137 -1971.137 0.0020659756 0.0087603398 -0.0034835678 0.00092115483 -1971.137 0 226800 -1971.137 -1971.137 2.9371127e-07 1.5737093e-06 5.855432e-06 -6.5480075e-06 -1971.137 0 226900 -1971.137 -1971.137 4.0011741e-07 1.776691e-07 -9.545953e-07 1.9772784e-06 -1971.137 0 226926 -1971.137 -1971.137 -1.5397336e-07 -1.4198477e-07 -1.2696428e-07 -1.9297102e-07 -1971.137 0 Loop time of 3.40727 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 = -1971.03937472 -1971.13700137 -1971.13700137 Force two-norm initial, final = 17.9588 2.89865e-10 Force max component initial, final = 16.6078 1.6728e-10 Final line search alpha, max atom move = 1 1.6728e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4704 | 2.4704 | 2.4704 | 0.0 | 72.50 Neigh | 0.50008 | 0.50008 | 0.50008 | 0.0 | 14.68 Comm | 0.15893 | 0.15893 | 0.15893 | 0.0 | 4.66 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.03 Other | | 0.2765 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 253 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 : 226926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226926 -1969.5675 -1969.5675 9036.1102 2915.7831 -1574.7624 25767.31 -1969.5675 0 227000 -1969.7301 -1969.7301 -323.14354 -348.43943 -601.82997 -19.161221 -1969.7301 0 227100 -1969.7331 -1969.7331 -13.680957 -10.556388 -10.6896 -19.796884 -1969.7331 0 227200 -1969.7331 -1969.7331 -29.502163 -32.992339 -24.776718 -30.737431 -1969.7331 0 227300 -1969.7331 -1969.7331 -0.94603484 -0.60808241 -1.0481509 -1.1818712 -1969.7331 0 227400 -1969.7331 -1969.7331 0.46422153 0.42577114 -0.15626676 1.1231602 -1969.7331 0 227500 -1969.7331 -1969.7331 0.013435864 0.70446802 -0.040598046 -0.62356238 -1969.7331 0 227600 -1969.7331 -1969.7331 -0.0078980968 -0.14980199 0.013763532 0.11234417 -1969.7331 0 227700 -1969.7331 -1969.7331 5.1971403e-06 0.0001429161 -0.00011592182 -1.1402865e-05 -1969.7331 0 227800 -1969.7331 -1969.7331 1.8618665e-09 -4.420542e-08 2.2910951e-08 2.6880069e-08 -1969.7331 0 227900 -1969.7331 -1969.7331 2.5148657e-08 3.0971293e-08 1.7349162e-08 2.7125516e-08 -1969.7331 0 227931 -1969.7331 -1969.7331 -5.0526632e-08 -1.1138521e-07 -8.2807587e-08 4.2612906e-08 -1969.7331 0 Loop time of 3.53976 on 1 procs for 1005 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 = -1969.56745838 -1969.73314565 -1969.73314565 Force two-norm initial, final = 23.6595 1.2743e-10 Force max component initial, final = 22.3473 9.66578e-11 Final line search alpha, max atom move = 1 9.66578e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7186 | 2.7186 | 2.7186 | 0.0 | 76.80 Neigh | 0.40783 | 0.40783 | 0.40783 | 0.0 | 11.52 Comm | 0.1314 | 0.1314 | 0.1314 | 0.0 | 3.71 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.03 Other | | 0.2806 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 189 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 : 227931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227931 -1968.0122 -1968.0122 9890.0115 1586.6275 -815.98212 28899.389 -1968.0122 0 228000 -1968.2097 -1968.2097 -226.07811 -448.42972 161.35188 -391.15649 -1968.2097 0 228100 -1968.2134 -1968.2134 -303.44645 -640.91489 75.863681 -345.28816 -1968.2134 0 228200 -1968.2135 -1968.2135 9.8777495 -2.2106895 6.2447594 25.599179 -1968.2135 0 228300 -1968.2135 -1968.2135 3.1029655 11.360466 -1.0603978 -0.99117172 -1968.2135 0 228400 -1968.2135 -1968.2135 0.34076386 0.26955809 0.91898052 -0.16624704 -1968.2135 0 228500 -1968.2135 -1968.2135 0.72817865 0.96045055 0.80942952 0.41465589 -1968.2135 0 228600 -1968.2135 -1968.2135 -0.51097821 -0.42672288 -0.8003154 -0.30589636 -1968.2135 0 228700 -1968.2135 -1968.2135 0.014037826 -0.14675784 0.13863701 0.050234306 -1968.2135 0 228800 -1968.2135 -1968.2135 0.0018055248 0.0019874415 0.0018453971 0.0015837358 -1968.2135 0 228900 -1968.2135 -1968.2135 1.2268286e-06 2.7768549e-06 4.6362732e-07 4.4000375e-07 -1968.2135 0 229000 -1968.2135 -1968.2135 1.458531e-07 2.5306514e-07 1.8309116e-07 1.4030046e-09 -1968.2135 0 229054 -1968.2135 -1968.2135 -4.5373905e-08 9.3395609e-08 -6.3968546e-08 -1.6554878e-07 -1968.2135 0 Loop time of 4.07677 on 1 procs for 1123 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 = -1968.01217124 -1968.21353407 -1968.21353407 Force two-norm initial, final = 26.3752 3.16171e-10 Force max component initial, final = 25.0763 1.43636e-10 Final line search alpha, max atom move = 1 1.43636e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9122 | 2.9122 | 2.9122 | 0.0 | 71.43 Neigh | 0.61344 | 0.61344 | 0.61344 | 0.0 | 15.05 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 3.33 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.03 Other | | 0.4139 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 229054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229054 -1966.514 -1966.514 9879.6026 466.28988 -267.66056 29440.178 -1966.514 0 229100 -1966.7102 -1966.7102 -762.89611 1685.6709 -2879.4008 -1094.9585 -1966.7102 0 229200 -1966.7174 -1966.7174 -72.155225 101.03474 -302.38483 -15.115585 -1966.7174 0 229300 -1966.7175 -1966.7175 -13.372908 -15.323212 -5.3056395 -19.489873 -1966.7175 0 229400 -1966.7175 -1966.7175 -11.039419 1.6796908 1.7668715 -36.56482 -1966.7175 0 229500 -1966.7175 -1966.7175 2.027672 2.2008589 1.9484717 1.9336854 -1966.7175 0 229600 -1966.7175 -1966.7175 -0.71970845 0.45267425 -0.29807186 -2.3137277 -1966.7175 0 229700 -1966.7175 -1966.7175 -0.14545321 -0.11759716 -0.26581962 -0.052942835 -1966.7175 0 229800 -1966.7175 -1966.7175 -0.0047288077 0.0052818827 0.0012243642 -0.02069267 -1966.7175 0 229900 -1966.7175 -1966.7175 -4.2978814e-06 -7.6311785e-06 3.2620551e-06 -8.5245208e-06 -1966.7175 0 230000 -1966.7175 -1966.7175 5.9222419e-08 4.3714011e-08 8.3105537e-08 5.0847709e-08 -1966.7175 0 230044 -1966.7175 -1966.7175 -2.2768782e-08 -8.6351017e-08 -2.4503678e-08 4.2548347e-08 -1966.7175 0 Loop time of 3.57894 on 1 procs for 990 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 = -1966.5140144 -1966.71749086 -1966.71749086 Force two-norm initial, final = 26.8012 9.46348e-11 Force max component initial, final = 25.56 7.50231e-11 Final line search alpha, max atom move = 1 7.50231e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4885 | 2.4885 | 2.4885 | 0.0 | 69.53 Neigh | 0.64215 | 0.64215 | 0.64215 | 0.0 | 17.94 Comm | 0.098449 | 0.098449 | 0.098449 | 0.0 | 2.75 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.03 Other | | 0.3485 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 248 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 : 230044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230044 -1965.1468 -1965.1468 9267.5317 -328.79364 -13.998562 28145.387 -1965.1468 0 230100 -1965.3236 -1965.3236 -161.6083 -302.89803 316.90859 -498.83545 -1965.3236 0 230200 -1965.3295 -1965.3295 -183.46997 -120.59457 -113.31486 -316.50048 -1965.3295 0 230300 -1965.3297 -1965.3297 -17.440633 5.4071713 -7.4626149 -50.266457 -1965.3297 0 230400 -1965.3297 -1965.3297 1.6806667 1.4429415 1.1990318 2.4000269 -1965.3297 0 230500 -1965.3297 -1965.3297 -0.8617857 -1.3136578 0.033778295 -1.3054776 -1965.3297 0 230600 -1965.3297 -1965.3297 0.087137612 0.49801034 0.018925759 -0.25552327 -1965.3297 0 230700 -1965.3297 -1965.3297 0.02872659 0.076712283 0.065150808 -0.055683319 -1965.3297 0 230800 -1965.3297 -1965.3297 0.022365074 0.040127908 0.09217656 -0.065209245 -1965.3297 0 230900 -1965.3297 -1965.3297 0.00040290917 0.00011171615 0.00054709981 0.00054991155 -1965.3297 0 231000 -1965.3297 -1965.3297 -6.4634829e-06 -3.9337459e-05 4.5700321e-06 1.5376978e-05 -1965.3297 0 231100 -1965.3297 -1965.3297 -8.3797115e-09 9.3933625e-08 -1.0853309e-07 -1.0539669e-08 -1965.3297 0 231134 -1965.3297 -1965.3297 3.7215328e-08 -5.8315081e-08 5.7918527e-08 1.1204254e-07 -1965.3297 0 Loop time of 3.90949 on 1 procs for 1090 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 = -1965.14680301 -1965.329681 -1965.329681 Force two-norm initial, final = 25.5905 1.32487e-10 Force max component initial, final = 24.4502 9.73285e-11 Final line search alpha, max atom move = 1 9.73285e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8149 | 2.8149 | 2.8149 | 0.0 | 72.00 Neigh | 0.7161 | 0.7161 | 0.7161 | 0.0 | 18.32 Comm | 0.092063 | 0.092063 | 0.092063 | 0.0 | 2.35 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.03 Other | | 0.2849 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 279 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231134 -1963.9409 -1963.9409 8249.4995 -848.48772 92.282825 25504.703 -1963.9409 0 231200 -1964.0883 -1964.0883 -21.123425 -801.16853 1275.6226 -537.82435 -1964.0883 0 231300 -1964.0915 -1964.0915 -22.253848 -19.188232 -31.483951 -16.089361 -1964.0915 0 231400 -1964.0915 -1964.0915 -12.051671 29.50297 -34.116164 -31.541817 -1964.0915 0 231500 -1964.0915 -1964.0915 -1.6232805 -3.3776451 0.88823406 -2.3804304 -1964.0915 0 231600 -1964.0915 -1964.0915 1.0598252 1.0613453 -0.69710608 2.8152363 -1964.0915 0 231700 -1964.0915 -1964.0915 0.042905027 0.3322084 -0.64314334 0.43965003 -1964.0915 0 231800 -1964.0915 -1964.0915 0.17627281 0.16944498 0.34095863 0.018414816 -1964.0915 0 231900 -1964.0915 -1964.0915 0.042293368 0.025392643 0.051468771 0.050018689 -1964.0915 0 232000 -1964.0915 -1964.0915 9.0126005e-06 0.00066265456 0.00038003958 -0.0010156563 -1964.0915 0 232100 -1964.0915 -1964.0915 -2.767662e-05 -3.9823352e-05 -3.4139784e-05 -9.0667249e-06 -1964.0915 0 232154 -1964.0915 -1964.0915 -2.8498156e-07 -7.6509758e-07 -4.1595817e-07 3.2611108e-07 -1964.0915 0 Loop time of 3.55618 on 1 procs for 1020 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 = -1963.94086841 -1964.09151507 -1964.09151507 Force two-norm initial, final = 23.1903 1.12374e-09 Force max component initial, final = 22.1691 6.65449e-10 Final line search alpha, max atom move = 1 6.65449e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7054 | 2.7054 | 2.7054 | 0.0 | 76.08 Neigh | 0.43844 | 0.43844 | 0.43844 | 0.0 | 12.33 Comm | 0.079936 | 0.079936 | 0.079936 | 0.0 | 2.25 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.03 Other | | 0.331 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 232154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232154 -1962.9047 -1962.9047 7271.6813 -953.33723 242.46392 22525.917 -1962.9047 0 232200 -1963.017 -1963.017 -949.35266 -1263.3666 213.9129 -1798.6043 -1963.017 0 232300 -1963.0214 -1963.0214 -29.782886 -167.66621 25.046335 53.271217 -1963.0214 0 232400 -1963.0215 -1963.0215 -48.826084 -161.57471 42.925967 -27.829511 -1963.0215 0 232500 -1963.0215 -1963.0215 -1.8842672 -9.1965619 9.0555867 -5.5118264 -1963.0215 0 232600 -1963.0215 -1963.0215 -2.1815965 -2.865806 -2.7869531 -0.89203042 -1963.0215 0 232700 -1963.0215 -1963.0215 1.1069401 1.8763475 0.4917888 0.95268386 -1963.0215 0 232800 -1963.0215 -1963.0215 0.029475523 0.051464523 -0.19955993 0.23652198 -1963.0215 0 232900 -1963.0215 -1963.0215 0.0014219552 -0.0062769088 -0.0018079528 0.012350727 -1963.0215 0 233000 -1963.0215 -1963.0215 5.946412e-06 5.9261635e-06 4.5752539e-05 -3.3839467e-05 -1963.0215 0 233100 -1963.0215 -1963.0215 2.2522669e-07 1.8792215e-07 1.6163605e-07 3.2612189e-07 -1963.0215 0 233159 -1963.0215 -1963.0215 -5.149874e-08 -1.6064589e-07 1.7522908e-08 -1.1373236e-08 -1963.0215 0 Loop time of 3.57178 on 1 procs for 1005 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 = -1962.90474273 -1963.0215048 -1963.0215048 Force two-norm initial, final = 20.4688 1.52453e-10 Force max component initial, final = 19.5904 1.39788e-10 Final line search alpha, max atom move = 1 1.39788e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5001 | 2.5001 | 2.5001 | 0.0 | 70.00 Neigh | 0.62827 | 0.62827 | 0.62827 | 0.0 | 17.59 Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 3.17 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.03 Other | | 0.329 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 263 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233159 -1962.0345 -1962.0345 6009.2543 -1272.4268 232.97509 19067.215 -1962.0345 0 233200 -1962.1158 -1962.1158 -193.91902 -144.6197 -216.37857 -220.75878 -1962.1158 0 233300 -1962.1194 -1962.1194 14.110315 -66.736637 6.7984171 102.26916 -1962.1194 0 233400 -1962.1194 -1962.1194 -0.087618968 4.7974892 -6.4649585 1.4046124 -1962.1194 0 233500 -1962.1194 -1962.1194 0.087331188 -5.6541426 -7.5718171 13.487953 -1962.1194 0 233600 -1962.1194 -1962.1194 0.74682222 0.40140637 1.0390536 0.80000663 -1962.1194 0 233700 -1962.1194 -1962.1194 0.98759908 1.4503006 0.47332035 1.0391763 -1962.1194 0 233800 -1962.1194 -1962.1194 0.63964166 0.084512743 0.78808179 1.0463305 -1962.1194 0 233900 -1962.1194 -1962.1194 -0.18626298 0.11501379 -0.25037704 -0.42342568 -1962.1194 0 234000 -1962.1194 -1962.1194 0.0010260088 0.0035237028 0.003709235 -0.0041549115 -1962.1194 0 234100 -1962.1194 -1962.1194 0.00028037383 0.00050217617 0.00018944911 0.00014949622 -1962.1194 0 234200 -1962.1194 -1962.1194 2.9860491e-05 3.7498097e-06 3.1535638e-05 5.4296025e-05 -1962.1194 0 234300 -1962.1194 -1962.1194 -2.6266168e-07 -2.1565817e-07 -3.7833296e-07 -1.939939e-07 -1962.1194 0 234342 -1962.1194 -1962.1194 -2.2156633e-07 -5.4921306e-07 -1.1518506e-07 -3.0085283e-10 -1962.1194 0 Loop time of 4.02698 on 1 procs for 1183 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 = -1962.03453284 -1962.11939778 -1962.11939778 Force two-norm initial, final = 17.3454 5.43118e-10 Force max component initial, final = 16.5906 4.78102e-10 Final line search alpha, max atom move = 1 4.78102e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0822 | 3.0822 | 3.0822 | 0.0 | 76.54 Neigh | 0.44078 | 0.44078 | 0.44078 | 0.0 | 10.95 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 4.01 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.016918 | 0.016918 | 0.016918 | 0.0 | 0.42 Other | | 0.3254 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 234342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234342 -1961.3226 -1961.3226 4955.5166 -1121.5764 249.34022 15738.786 -1961.3226 0 234400 -1961.3793 -1961.3793 -100.64844 -133.37793 -174.08993 5.5225396 -1961.3793 0 234500 -1961.3811 -1961.3811 -133.74516 -26.930202 -41.154539 -333.15073 -1961.3811 0 234600 -1961.3811 -1961.3811 -0.38951293 -4.8150722 1.224681 2.4218524 -1961.3811 0 234700 -1961.3811 -1961.3811 -1.532635 -0.070964079 -3.9251361 -0.60180479 -1961.3811 0 234800 -1961.3811 -1961.3811 0.027443043 1.0772532 -1.1152725 0.12034842 -1961.3811 0 234900 -1961.3811 -1961.3811 0.24326036 0.19115618 -0.062103753 0.60072864 -1961.3811 0 235000 -1961.3811 -1961.3811 -0.12684657 0.28432371 -0.36618118 -0.29868224 -1961.3811 0 235100 -1961.3811 -1961.3811 -0.020178799 -0.0028840764 0.031554296 -0.089206617 -1961.3811 0 235200 -1961.3811 -1961.3811 0.018952125 0.03074381 0.015720892 0.010391674 -1961.3811 0 235300 -1961.3811 -1961.3811 0.012675914 0.0095195676 0.039746431 -0.011238257 -1961.3811 0 235400 -1961.3811 -1961.3811 -0.00099066525 -0.0017502332 -0.00041828376 -0.00080347875 -1961.3811 0 235450 -1961.3811 -1961.3811 -8.0577402e-05 -0.00043217996 -0.0013075845 0.0014980322 -1961.3811 0 Loop time of 3.84868 on 1 procs for 1108 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 = -1961.32261961 -1961.38107761 -1961.38107761 Force two-norm initial, final = 14.3151 2.10631e-06 Force max component initial, final = 13.7003 1.30401e-06 Final line search alpha, max atom move = 1 1.30401e-06 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.884 | 2.884 | 2.884 | 0.0 | 74.94 Neigh | 0.49865 | 0.49865 | 0.49865 | 0.0 | 12.96 Comm | 0.14504 | 0.14504 | 0.14504 | 0.0 | 3.77 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.03 Other | | 0.3194 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 235450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235450 -1960.762 -1960.762 3763.2546 -1151.0802 121.25013 12319.594 -1960.762 0 235500 -1960.7975 -1960.7975 -481.29427 -154.54428 -1143.1411 -146.19746 -1960.7975 0 235600 -1960.7986 -1960.7986 59.210532 111.82777 99.938797 -34.134968 -1960.7986 0 235700 -1960.7986 -1960.7986 18.558202 15.098193 2.4634202 38.112991 -1960.7986 0 235800 -1960.7986 -1960.7986 -3.6469137 -5.6851754 -2.0739493 -3.1816165 -1960.7986 0 235900 -1960.7986 -1960.7986 -2.2984759 -2.4908496 -2.1909162 -2.2136619 -1960.7986 0 236000 -1960.7986 -1960.7986 -0.16364136 0.13978412 0.042852369 -0.67356056 -1960.7986 0 236100 -1960.7986 -1960.7986 0.10695256 0.065449765 -0.030734039 0.28614196 -1960.7986 0 236200 -1960.7986 -1960.7986 0.007504075 -0.029263997 0.010513334 0.041262888 -1960.7986 0 236300 -1960.7986 -1960.7986 -0.031396101 -0.046367959 -0.041000061 -0.0068202834 -1960.7986 0 236400 -1960.7986 -1960.7986 0.015576609 0.022930157 0.026350425 -0.0025507549 -1960.7986 0 236471 -1960.7986 -1960.7986 0.0096018353 0.0015502748 0.00042873134 0.0268265 -1960.7986 0 Loop time of 3.49694 on 1 procs for 1021 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 = -1960.76196368 -1960.7986213 -1960.7986213 Force two-norm initial, final = 11.2259 2.35915e-05 Force max component initial, final = 10.7278 2.33604e-05 Final line search alpha, max atom move = 1 2.33604e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6914 | 2.6914 | 2.6914 | 0.0 | 76.97 Neigh | 0.32707 | 0.32707 | 0.32707 | 0.0 | 9.35 Comm | 0.14236 | 0.14236 | 0.14236 | 0.0 | 4.07 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.03 Other | | 0.3347 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 Neighbor list builds = 194 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 : 236471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236471 -1960.346 -1960.346 2730.7167 -937.67929 35.710114 9094.1192 -1960.346 0 236500 -1960.3646 -1960.3646 270.74104 163.3525 -184.94794 833.81857 -1960.3646 0 236600 -1960.3663 -1960.3663 0.85798158 -6.6072889 12.388802 -3.2075679 -1960.3663 0 236700 -1960.3664 -1960.3664 1.4045196 1.3877768 0.50775096 2.318031 -1960.3664 0 236800 -1960.3664 -1960.3664 -13.986551 -11.31729 -0.56414349 -30.078219 -1960.3664 0 236900 -1960.3664 -1960.3664 -0.23231531 -0.74245145 3.2560933 -3.2105878 -1960.3664 0 237000 -1960.3664 -1960.3664 0.16304902 -0.25288191 0.46976272 0.27226624 -1960.3664 0 237100 -1960.3664 -1960.3664 -0.077841352 -0.027924114 -0.10218548 -0.10341446 -1960.3664 0 237200 -1960.3664 -1960.3664 -0.0083020563 0.025909205 -0.056016224 0.00520085 -1960.3664 0 237300 -1960.3664 -1960.3664 1.6619521e-05 2.04602e-05 2.023227e-05 9.1660938e-06 -1960.3664 0 237400 -1960.3664 -1960.3664 -1.5514643e-07 -1.4217818e-07 -1.6291185e-07 -1.6034925e-07 -1960.3664 0 237474 -1960.3664 -1960.3664 4.0243463e-09 -1.6231864e-08 1.0779296e-08 1.7525607e-08 -1960.3664 0 Loop time of 3.4216 on 1 procs for 1003 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 = -1960.34602393 -1960.3663854 -1960.3663854 Force two-norm initial, final = 8.29473 4.99942e-11 Force max component initial, final = 7.92138 1.52656e-11 Final line search alpha, max atom move = 1 1.52656e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5502 | 2.5502 | 2.5502 | 0.0 | 74.53 Neigh | 0.3847 | 0.3847 | 0.3847 | 0.0 | 11.24 Comm | 0.13429 | 0.13429 | 0.13429 | 0.0 | 3.92 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.03 Other | | 0.3511 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 237474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237474 -1960.0679 -1960.0679 1879.1218 -604.72174 99.822538 6142.2647 -1960.0679 0 237500 -1960.0763 -1960.0763 -479.55572 -72.177566 487.78113 -1854.2707 -1960.0763 0 237600 -1960.0771 -1960.0771 -146.22025 -26.856683 -262.62395 -149.18012 -1960.0771 0 237700 -1960.0772 -1960.0772 -0.59612276 0.37921969 -2.3934769 0.2258889 -1960.0772 0 237800 -1960.0772 -1960.0772 0.64504692 1.7452654 -0.74687967 0.93675507 -1960.0772 0 237900 -1960.0772 -1960.0772 0.68697442 0.25277074 0.49722993 1.3109226 -1960.0772 0 238000 -1960.0772 -1960.0772 0.089280193 0.10118361 0.16343916 0.0032178092 -1960.0772 0 238100 -1960.0772 -1960.0772 0.0029217694 0.01765676 0.0065932035 -0.015484655 -1960.0772 0 238151 -1960.0772 -1960.0772 -0.00069226679 -0.0010570045 0.00033092609 -0.001350722 -1960.0772 0 Loop time of 2.30644 on 1 procs for 677 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 = -1960.06793106 -1960.07720857 -1960.07720857 Force two-norm initial, final = 5.59431 1.57995e-06 Force max component initial, final = 5.35132 1.17679e-06 Final line search alpha, max atom move = 1 1.17679e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.745 | 1.745 | 1.745 | 0.0 | 75.66 Neigh | 0.26945 | 0.26945 | 0.26945 | 0.0 | 11.68 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 4.66 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.03 Other | | 0.1836 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 238151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238151 -1959.9243 -1959.9243 994.48951 -218.92899 84.986097 3117.4114 -1959.9243 0 238200 -1959.9267 -1959.9267 20.501847 91.62944 -19.939841 -10.184059 -1959.9267 0 238300 -1959.9267 -1959.9267 20.351982 1.7669476 -14.506268 73.795265 -1959.9267 0 238400 -1959.9267 -1959.9267 2.8886803 2.7908997 4.7112422 1.1638991 -1959.9267 0 238500 -1959.9267 -1959.9267 -0.19355574 -0.14741367 -0.1991226 -0.23413095 -1959.9267 0 238600 -1959.9267 -1959.9267 0.081089895 0.1279888 0.086031389 0.029249499 -1959.9267 0 238700 -1959.9267 -1959.9267 0.050100295 -0.05893671 0.048365808 0.16087179 -1959.9267 0 238800 -1959.9267 -1959.9267 0.0028102483 0.00074162608 -0.001350474 0.0090395927 -1959.9267 0 238900 -1959.9267 -1959.9267 3.0008264e-07 6.0760241e-07 4.4995154e-07 -1.5730603e-07 -1959.9267 0 238938 -1959.9267 -1959.9267 -6.1966846e-08 -7.4355604e-08 -6.0973122e-08 -5.0571814e-08 -1959.9267 0 Loop time of 2.77193 on 1 procs for 787 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 = -1959.924255 -1959.92674684 -1959.92674684 Force two-norm initial, final = 2.83708 1.49187e-10 Force max component initial, final = 2.71638 6.47956e-11 Final line search alpha, max atom move = 1 6.47956e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1949 | 2.1949 | 2.1949 | 0.0 | 79.18 Neigh | 0.23669 | 0.23669 | 0.23669 | 0.0 | 8.54 Comm | 0.095879 | 0.095879 | 0.095879 | 0.0 | 3.46 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.03 Other | | 0.2433 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 238938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238938 -1959.9139 -1959.9139 176.61862 103.24667 39.3804 387.2288 -1959.9139 0 239000 -1959.914 -1959.914 3.6111978 -8.2075014 -9.7816356 28.82273 -1959.914 0 239100 -1959.914 -1959.914 0.32677178 0.085867724 0.64046827 0.25397933 -1959.914 0 239200 -1959.914 -1959.914 0.030476163 0.012859378 0.091085088 -0.012515977 -1959.914 0 239299 -1959.914 -1959.914 0.00084645041 -0.024226002 0.018603897 0.0081614555 -1959.914 0 Loop time of 1.18576 on 1 procs for 361 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 = -1959.91393175 -1959.91395923 -1959.91395923 Force two-norm initial, final = 0.358732 2.90989e-05 Force max component initial, final = 0.337441 2.11114e-05 Final line search alpha, max atom move = 1 2.11114e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92724 | 0.92724 | 0.92724 | 0.0 | 78.20 Neigh | 0.10503 | 0.10503 | 0.10503 | 0.0 | 8.86 Comm | 0.079209 | 0.079209 | 0.079209 | 0.0 | 6.68 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.04 Other | | 0.07379 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239299 -1960.0363 -1960.0363 -817.26089 167.07749 -82.988194 -2535.8719 -1960.0363 0 239300 -1960.0364 -1960.0364 382.21031 590.25608 498.42961 57.945228 -1960.0364 0 239400 -1960.038 -1960.038 -52.050125 26.93002 -73.250562 -109.82983 -1960.038 0 239500 -1960.038 -1960.038 -3.334553 -7.0936949 0.7202989 -3.6302631 -1960.038 0 239600 -1960.038 -1960.038 -0.38323444 -0.39577641 -0.45329703 -0.30062987 -1960.038 0 239700 -1960.038 -1960.038 0.00080525865 0.0037647184 -0.0030320615 0.001683119 -1960.038 0 239800 -1960.038 -1960.038 4.7972991e-05 -9.7409886e-06 -0.00015220586 0.00030586582 -1960.038 0 239885 -1960.038 -1960.038 -1.7241488e-06 6.3732713e-06 -1.2990902e-05 1.4451839e-06 -1960.038 0 Loop time of 1.97725 on 1 procs for 586 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 = -1960.03630474 -1960.03796896 -1960.03796896 Force two-norm initial, final = 2.30418 2.10098e-08 Force max component initial, final = 2.20985 1.13201e-08 Final line search alpha, max atom move = 1 1.13201e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5715 | 1.5715 | 1.5715 | 0.0 | 79.48 Neigh | 0.16308 | 0.16308 | 0.16308 | 0.0 | 8.25 Comm | 0.077879 | 0.077879 | 0.077879 | 0.0 | 3.94 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.03 Other | | 0.164 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 239885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239885 -1960.2923 -1960.2923 -1610.4718 516.07875 -83.216761 -5264.2774 -1960.2923 0 239900 -1960.2985 -1960.2985 138.45383 561.90467 -278.83954 132.29635 -1960.2985 0 240000 -1960.2996 -1960.2996 -110.39219 -170.5033 -7.1575527 -153.5157 -1960.2996 0 240100 -1960.2996 -1960.2996 3.6917769 -9.802746 18.558942 2.3191347 -1960.2996 0 240200 -1960.2996 -1960.2996 2.0133477 2.4559227 3.0986811 0.48543948 -1960.2996 0 240300 -1960.2996 -1960.2996 0.91092567 0.020134044 0.89741011 1.8152328 -1960.2996 0 240400 -1960.2996 -1960.2996 -0.038839994 -0.047505595 0.0010950552 -0.070109441 -1960.2996 0 240500 -1960.2996 -1960.2996 -5.9970889e-05 0.00026049757 -0.00020029093 -0.0002401193 -1960.2996 0 240600 -1960.2996 -1960.2996 -1.4701198e-05 -1.5645697e-05 -1.5869694e-05 -1.2588203e-05 -1960.2996 0 240700 -1960.2996 -1960.2996 -8.7589462e-07 -2.8085847e-07 -1.2682117e-06 -1.0786137e-06 -1960.2996 0 240709 -1960.2996 -1960.2996 7.5912654e-08 3.8258303e-08 6.667033e-08 1.2280933e-07 -1960.2996 0 Loop time of 2.77693 on 1 procs for 824 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 = -1960.29229611 -1960.29961739 -1960.29961739 Force two-norm initial, final = 4.79372 1.88843e-10 Force max component initial, final = 4.58718 1.07013e-10 Final line search alpha, max atom move = 1 1.07013e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1361 | 2.1361 | 2.1361 | 0.0 | 76.92 Neigh | 0.29075 | 0.29075 | 0.29075 | 0.0 | 10.47 Comm | 0.096977 | 0.096977 | 0.096977 | 0.0 | 3.49 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.03 Other | | 0.252 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 134 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 : 240709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240709 -1960.6859 -1960.6859 -2451.4349 673.23932 -92.218177 -7935.3259 -1960.6859 0 240800 -1960.7028 -1960.7028 75.008767 -9.8823044 -537.72942 772.63803 -1960.7028 0 240900 -1960.7029 -1960.7029 6.9414928 -11.094132 -5.2394471 37.158057 -1960.7029 0 241000 -1960.7029 -1960.7029 8.1202149 2.7558778 15.592951 6.0118164 -1960.7029 0 241100 -1960.703 -1960.703 -0.22373223 -0.34689274 -0.5746079 0.25030394 -1960.703 0 241200 -1960.703 -1960.703 0.20533272 0.12904395 -0.052301324 0.53925552 -1960.703 0 241300 -1960.703 -1960.703 0.023255471 0.016144279 0.036086393 0.017535741 -1960.703 0 241400 -1960.703 -1960.703 -0.002130737 -0.0036915465 0.0030942232 -0.0057948877 -1960.703 0 241500 -1960.703 -1960.703 -9.3932392e-08 1.2715398e-08 -3.5372255e-07 5.9209976e-08 -1960.703 0 241572 -1960.703 -1960.703 -3.6032715e-08 -3.8194363e-08 5.6403036e-08 -1.2630682e-07 -1960.703 0 Loop time of 2.92735 on 1 procs for 863 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 = -1960.68592439 -1960.70295074 -1960.70295074 Force two-norm initial, final = 7.21991 1.26865e-10 Force max component initial, final = 6.91375 1.10046e-10 Final line search alpha, max atom move = 1 1.10046e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1833 | 2.1833 | 2.1833 | 0.0 | 74.58 Neigh | 0.32313 | 0.32313 | 0.32313 | 0.0 | 11.04 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 4.48 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.04 Other | | 0.2885 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59877 ave 59877 max 59877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59877 Ave neighs/atom = 516.181 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 : 241572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241572 -1961.2232 -1961.2232 -3328.2137 810.82115 -169.94709 -10625.515 -1961.2232 0 241600 -1961.2518 -1961.2518 20.443697 -511.33478 24.467778 548.1981 -1961.2518 0 241700 -1961.2542 -1961.2542 36.792276 31.39105 57.907386 21.078392 -1961.2542 0 241800 -1961.2542 -1961.2542 -1.858394 -3.4315733 -0.039274149 -2.1043345 -1961.2542 0 241900 -1961.2542 -1961.2542 -1.4771577 1.7437897 -5.2867432 -0.88851949 -1961.2542 0 242000 -1961.2542 -1961.2542 -0.85604946 5.1778689 -3.1508333 -4.595184 -1961.2542 0 242100 -1961.2542 -1961.2542 -0.028309754 -0.017548294 -0.0046796037 -0.062701364 -1961.2542 0 242163 -1961.2542 -1961.2542 0.025660913 0.021400772 0.03634778 0.019234186 -1961.2542 0 Loop time of 2.07048 on 1 procs for 591 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 = -1961.22320526 -1961.25421482 -1961.25421482 Force two-norm initial, final = 9.66065 5.53095e-05 Force max component initial, final = 9.25573 3.16542e-05 Final line search alpha, max atom move = 1 3.16542e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4846 | 1.4846 | 1.4846 | 0.0 | 71.70 Neigh | 0.34764 | 0.34764 | 0.34764 | 0.0 | 16.79 Comm | 0.057315 | 0.057315 | 0.057315 | 0.0 | 2.77 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.03 Other | | 0.1802 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 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 : 242163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242163 -1961.9114 -1961.9114 -4096.8395 1001.4043 -167.87415 -13124.049 -1961.9114 0 242200 -1961.957 -1961.957 -210.57728 -332.76053 -170.46361 -128.50769 -1961.957 0 242300 -1961.9601 -1961.9601 -117.11011 -50.202578 -21.162927 -279.96484 -1961.9601 0 242400 -1961.9602 -1961.9602 -3.3894283 -7.5942704 -6.7152806 4.141266 -1961.9602 0 242500 -1961.9602 -1961.9602 -35.131339 -59.607907 7.0382245 -52.824335 -1961.9602 0 242600 -1961.9602 -1961.9602 -0.22463032 -0.21697886 0.25126736 -0.70817948 -1961.9602 0 242700 -1961.9602 -1961.9602 -0.070238378 0.096320086 -0.031022796 -0.27601243 -1961.9602 0 242800 -1961.9602 -1961.9602 -0.038850982 0.019850138 -0.22340243 0.086999342 -1961.9602 0 242900 -1961.9602 -1961.9602 0.018067319 0.052246176 -0.032423186 0.034378966 -1961.9602 0 243000 -1961.9602 -1961.9602 0.00015625054 0.0001876713 0.0001216783 0.00015940203 -1961.9602 0 243100 -1961.9602 -1961.9602 4.6908616e-06 4.4711967e-06 1.2625141e-05 -3.023753e-06 -1961.9602 0 243164 -1961.9602 -1961.9602 -1.6931485e-08 -3.6655069e-08 5.932594e-09 -2.007198e-08 -1961.9602 0 Loop time of 3.39651 on 1 procs for 1001 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 = -1961.91135672 -1961.96017557 -1961.96017557 Force two-norm initial, final = 11.9413 5.60288e-11 Force max component initial, final = 11.429 3.19089e-11 Final line search alpha, max atom move = 1 3.19089e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5089 | 2.5089 | 2.5089 | 0.0 | 73.87 Neigh | 0.38178 | 0.38178 | 0.38178 | 0.0 | 11.24 Comm | 0.17491 | 0.17491 | 0.17491 | 0.0 | 5.15 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.03 Other | | 0.3296 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 243164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243164 -1962.757 -1962.757 -5008.8541 947.12616 -236.39176 -15737.297 -1962.757 0 243200 -1962.8237 -1962.8237 -707.05281 -3273.9443 -263.76626 1416.5521 -1962.8237 0 243300 -1962.828 -1962.828 77.790737 150.02273 21.464298 61.885185 -1962.828 0 243400 -1962.8282 -1962.8282 -75.311536 -156.43784 -7.4836081 -62.013162 -1962.8282 0 243500 -1962.8282 -1962.8282 -2.6702727 -1.5489569 -3.5130884 -2.9487728 -1962.8282 0 243600 -1962.8282 -1962.8282 0.082105057 1.2097344 0.88958799 -1.8530072 -1962.8282 0 243700 -1962.8282 -1962.8282 1.508663 1.1494926 3.2427717 0.13372465 -1962.8282 0 243800 -1962.8282 -1962.8282 -0.31238252 -0.45919519 0.044450088 -0.52240245 -1962.8282 0 243849 -1962.8282 -1962.8282 -0.0017638174 -0.24300317 0.041441054 0.19627067 -1962.8282 0 Loop time of 2.52813 on 1 procs for 685 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 = -1962.75698832 -1962.82821997 -1962.82821997 Force two-norm initial, final = 14.3034 0.000332199 Force max component initial, final = 13.7001 0.000211449 Final line search alpha, max atom move = 1 0.000211449 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6982 | 1.6982 | 1.6982 | 0.0 | 67.17 Neigh | 0.45454 | 0.45454 | 0.45454 | 0.0 | 17.98 Comm | 0.079974 | 0.079974 | 0.079974 | 0.0 | 3.16 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.03 Other | | 0.2945 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 243849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243849 -1963.7661 -1963.7661 -5815.3755 899.39714 -201.26426 -18144.259 -1963.7661 0 243900 -1963.8588 -1963.8588 -412.80454 -1583.5746 -37.261589 382.42256 -1963.8588 0 244000 -1963.863 -1963.863 105.08046 80.919317 -102.47031 336.79238 -1963.863 0 244100 -1963.8631 -1963.8631 -14.078699 63.743463 -72.738339 -33.241222 -1963.8631 0 244200 -1963.8631 -1963.8631 2.5963709 4.0354478 1.183042 2.5706231 -1963.8631 0 244300 -1963.8631 -1963.8631 0.46099472 3.6277178 -0.47577367 -1.76896 -1963.8631 0 244400 -1963.8631 -1963.8631 -0.32487519 -0.29388355 -0.27536138 -0.40538065 -1963.8631 0 244500 -1963.8631 -1963.8631 -0.16313817 -0.1343335 -0.23307829 -0.12200272 -1963.8631 0 244600 -1963.8631 -1963.8631 0.041108525 -0.14109723 0.10163804 0.16278476 -1963.8631 0 244700 -1963.8631 -1963.8631 0.0033204897 -0.0023372174 0.010426404 0.0018722824 -1963.8631 0 244800 -1963.8631 -1963.8631 -0.00033807987 -0.00023573785 -0.00025016189 -0.00052833986 -1963.8631 0 244900 -1963.8631 -1963.8631 7.0109219e-07 9.8746096e-06 -8.9482319e-06 1.1768989e-06 -1963.8631 0 245000 -1963.8631 -1963.8631 -1.9243737e-08 4.6686995e-08 -1.2250666e-07 1.8088455e-08 -1963.8631 0 245011 -1963.8631 -1963.8631 -5.3932011e-08 3.2802317e-08 -6.0355235e-08 -1.3424312e-07 -1963.8631 0 Loop time of 3.81804 on 1 procs for 1162 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 = -1963.76614248 -1963.86306272 -1963.86306272 Force two-norm initial, final = 16.4883 2.89306e-10 Force max component initial, final = 15.7889 1.16818e-10 Final line search alpha, max atom move = 1 1.16818e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9304 | 2.9304 | 2.9304 | 0.0 | 76.75 Neigh | 0.38942 | 0.38942 | 0.38942 | 0.0 | 10.20 Comm | 0.14568 | 0.14568 | 0.14568 | 0.0 | 3.82 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.03 Other | | 0.3511 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 245011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245011 -1964.9403 -1964.9403 -6636.5356 642.14375 -187.48574 -20364.265 -1964.9403 0 245100 -1965.0643 -1965.0643 277.1458 313.916 326.79288 190.72852 -1965.0643 0 245200 -1965.0657 -1965.0657 -19.264951 16.264745 -33.773506 -40.286093 -1965.0657 0 245300 -1965.0657 -1965.0657 -26.557479 -72.226448 -27.287643 19.841653 -1965.0657 0 245400 -1965.0657 -1965.0657 -0.048130433 -0.28901866 0.34561908 -0.20099172 -1965.0657 0 245500 -1965.0657 -1965.0657 0.075533965 0.007778257 0.13144386 0.087379775 -1965.0657 0 245600 -1965.0657 -1965.0657 0.054551342 -0.0032265853 0.1248332 0.042047407 -1965.0657 0 245700 -1965.0657 -1965.0657 0.092056662 0.017412977 0.15373542 0.10502159 -1965.0657 0 245800 -1965.0657 -1965.0657 0.00040478487 -0.0009216103 0.0012677394 0.00086822555 -1965.0657 0 245861 -1965.0657 -1965.0657 2.7397915e-05 8.8819391e-05 -7.7166712e-05 7.0541064e-05 -1965.0657 0 Loop time of 2.93414 on 1 procs for 850 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 = -1964.94029097 -1965.06571542 -1965.06571542 Force two-norm initial, final = 18.5009 1.2502e-07 Force max component initial, final = 17.7123 7.72057e-08 Final line search alpha, max atom move = 1 7.72057e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0706 | 2.0706 | 2.0706 | 0.0 | 70.57 Neigh | 0.38602 | 0.38602 | 0.38602 | 0.0 | 13.16 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 4.06 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.03 Other | | 0.3572 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 245861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245861 -1966.2719 -1966.2719 -7236.5059 405.3407 13.490751 -22128.349 -1966.2719 0 245900 -1966.4103 -1966.4103 -803.94559 -1493.4751 -777.22805 -141.13367 -1966.4103 0 246000 -1966.4228 -1966.4228 339.12286 1293.8002 -573.05553 296.62389 -1966.4228 0 246100 -1966.4235 -1966.4235 -15.346496 36.507686 -9.8400677 -72.707105 -1966.4235 0 246200 -1966.4235 -1966.4235 -0.22449548 -1.6344913 -1.8978085 2.8588134 -1966.4235 0 246300 -1966.4235 -1966.4235 1.4230475 1.8403774 2.0028469 0.42591831 -1966.4235 0 246400 -1966.4235 -1966.4235 -0.2555188 -1.2782136 0.2863867 0.22527044 -1966.4235 0 246500 -1966.4235 -1966.4235 -0.94943022 -1.5872207 -4.0529322 2.7918623 -1966.4235 0 246600 -1966.4235 -1966.4235 1.336076 1.1849981 -0.4444114 3.2676414 -1966.4235 0 246700 -1966.4235 -1966.4235 0.026791256 -0.083417565 0.17399924 -0.010207907 -1966.4235 0 246771 -1966.4235 -1966.4235 0.025218366 0.041073127 0.002890858 0.031691112 -1966.4235 0 Loop time of 3.1807 on 1 procs for 910 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 = -1966.27193274 -1966.42352462 -1966.42352462 Force two-norm initial, final = 20.1116 5.203e-05 Force max component initial, final = 19.2364 3.56812e-05 Final line search alpha, max atom move = 1 3.56812e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2926 | 2.2926 | 2.2926 | 0.0 | 72.08 Neigh | 0.51406 | 0.51406 | 0.51406 | 0.0 | 16.16 Comm | 0.13228 | 0.13228 | 0.13228 | 0.0 | 4.16 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.03 Other | | 0.2406 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 246771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246771 -1967.7291 -1967.7291 -7749.0587 -225.15699 238.1667 -23260.186 -1967.7291 0 246800 -1967.8874 -1967.8874 -345.91459 212.262 -287.58243 -962.42334 -1967.8874 0 246900 -1967.8998 -1967.8998 -79.799116 -263.45583 45.19142 -21.132936 -1967.8998 0 247000 -1967.9 -1967.9 1.0258579 6.32968 0.13245092 -3.3845572 -1967.9 0 247100 -1967.9001 -1967.9001 6.3503244 0.60454792 8.667833 9.7785923 -1967.9001 0 247200 -1967.9001 -1967.9001 -2.7255066 -0.74140826 -4.7496137 -2.6854978 -1967.9001 0 247300 -1967.9001 -1967.9001 -0.33131053 -0.63365134 0.12660628 -0.48688653 -1967.9001 0 247320 -1967.9001 -1967.9001 0.51236017 0.4982527 0.40614998 0.63267783 -1967.9001 0 Loop time of 2.06868 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 = -1967.72905891 -1967.90005231 -1967.90005231 Force two-norm initial, final = 21.1544 0.000923128 Force max component initial, final = 20.2087 0.000549711 Final line search alpha, max atom move = 1 0.000549711 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5583 | 1.5583 | 1.5583 | 0.0 | 75.33 Neigh | 0.30761 | 0.30761 | 0.30761 | 0.0 | 14.87 Comm | 0.058424 | 0.058424 | 0.058424 | 0.0 | 2.82 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.03 Other | | 0.1436 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 196 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 : 247320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247320 -1969.2444 -1969.2444 -7879.2884 -1009.5585 611.09531 -23239.402 -1969.2444 0 247400 -1969.4157 -1969.4157 788.21572 953.53857 367.42236 1043.6862 -1969.4157 0 247500 -1969.4184 -1969.4184 44.051548 -10.624522 144.74435 -1.9651899 -1969.4184 0 247600 -1969.4185 -1969.4185 24.171226 33.164112 25.692879 13.656688 -1969.4185 0 247700 -1969.4185 -1969.4185 0.019818025 -0.049854837 0.00039250706 0.10891641 -1969.4185 0 247800 -1969.4185 -1969.4185 -0.14312631 0.31498901 0.047512859 -0.7918808 -1969.4185 0 247900 -1969.4185 -1969.4185 0.15818569 0.11500212 -0.10507941 0.46463434 -1969.4185 0 248000 -1969.4185 -1969.4185 0.057176716 0.15460022 0.085396982 -0.06846706 -1969.4185 0 248100 -1969.4185 -1969.4185 0.18805944 0.17647579 -0.040919104 0.42862164 -1969.4185 0 248200 -1969.4185 -1969.4185 0.00053949026 -0.00013305774 0.002056282 -0.00030475344 -1969.4185 0 248300 -1969.4185 -1969.4185 2.9451845e-05 -0.0002789501 0.00083065624 -0.0004633506 -1969.4185 0 248383 -1969.4185 -1969.4185 -2.1671368e-06 5.1461967e-06 5.8229438e-06 -1.7470551e-05 -1969.4185 0 Loop time of 3.52676 on 1 procs for 1063 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 = -1969.2444009 -1969.41845964 -1969.41845964 Force two-norm initial, final = 21.177 1.70397e-08 Force max component initial, final = 20.1788 1.51709e-08 Final line search alpha, max atom move = 1 1.51709e-08 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7645 | 2.7645 | 2.7645 | 0.0 | 78.39 Neigh | 0.29435 | 0.29435 | 0.29435 | 0.0 | 8.35 Comm | 0.12378 | 0.12378 | 0.12378 | 0.0 | 3.51 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.03 Other | | 0.3427 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 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 : 248383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248383 -1970.7018 -1970.7018 -7487.3663 -2041.4205 1161.1287 -21581.807 -1970.7018 0 248400 -1970.8259 -1970.8259 990.73377 4781.2958 -3567.5338 1758.4393 -1970.8259 0 248500 -1970.8512 -1970.8512 -4.9224007 103.73319 246.18642 -364.68681 -1970.8512 0 248600 -1970.8531 -1970.8531 59.874902 42.530997 37.68651 99.4072 -1970.8531 0 248700 -1970.8532 -1970.8532 -12.756545 -52.367061 -6.6393554 20.736782 -1970.8532 0 248800 -1970.8532 -1970.8532 -6.3676011 -13.814247 -2.4851775 -2.8033791 -1970.8532 0 248900 -1970.8532 -1970.8532 0.080159752 -0.36449118 2.1083184 -1.503348 -1970.8532 0 249000 -1970.8532 -1970.8532 0.018548632 0.017360236 0.026135969 0.012149691 -1970.8532 0 249038 -1970.8532 -1970.8532 -0.003811028 -0.002972452 -0.023650445 0.015189813 -1970.8532 0 Loop time of 2.47047 on 1 procs for 655 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 = -1970.70177456 -1970.85315797 -1970.85315797 Force two-norm initial, final = 19.7619 2.46095e-05 Force max component initial, final = 18.7287 2.05131e-05 Final line search alpha, max atom move = 1 2.05131e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6251 | 1.6251 | 1.6251 | 0.0 | 65.78 Neigh | 0.5469 | 0.5469 | 0.5469 | 0.0 | 22.14 Comm | 0.098879 | 0.098879 | 0.098879 | 0.0 | 4.00 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.03 Other | | 0.1987 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 248 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 : 249038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249038 -1971.9285 -1971.9285 -6185.756 -3122.5627 2056.8552 -17491.561 -1971.9285 0 249100 -1972.0245 -1972.0245 -523.50781 -943.8921 -727.12583 100.49452 -1972.0245 0 249200 -1972.0279 -1972.0279 -29.898951 -5.2784059 -11.58515 -72.833296 -1972.0279 0 249300 -1972.0279 -1972.0279 2.4230933 2.0703525 1.0557299 4.1431975 -1972.0279 0 249400 -1972.0279 -1972.0279 13.213278 4.8086757 21.611539 13.219618 -1972.0279 0 249500 -1972.0279 -1972.0279 0.091328636 0.082143224 0.42130966 -0.22946698 -1972.0279 0 249600 -1972.0279 -1972.0279 0.020649158 0.044023549 0.010504866 0.0074190602 -1972.0279 0 249700 -1972.0279 -1972.0279 0.00029821504 0.00032985185 0.00069055607 -0.00012576281 -1972.0279 0 249800 -1972.0279 -1972.0279 6.6698427e-05 -9.2563191e-05 -0.00010088046 0.00039353894 -1972.0279 0 249900 -1972.0279 -1972.0279 4.9277484e-08 3.4744951e-08 3.2423213e-08 8.0664288e-08 -1972.0279 0 249926 -1972.0279 -1972.0279 -4.3425513e-08 -4.8170873e-08 -3.7766747e-08 -4.4338918e-08 -1972.0279 0 Loop time of 3.23181 on 1 procs for 888 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 = -1971.92849614 -1972.02791152 -1972.02791152 Force two-norm initial, final = 16.2777 7.03324e-11 Force max component initial, final = 15.1713 4.17633e-11 Final line search alpha, max atom move = 1 4.17633e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.326 | 2.326 | 2.326 | 0.0 | 71.97 Neigh | 0.58974 | 0.58974 | 0.58974 | 0.0 | 18.25 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 4.42 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.03 Other | | 0.1719 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 238 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 : 249926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249926 -1972.7256 -1972.7256 -4075.9721 -4164.9024 3076.1671 -11139.181 -1972.7256 0 250000 -1972.7644 -1972.7644 -498.66169 -1570.6758 -241.14834 315.83904 -1972.7644 0 250100 -1972.7651 -1972.7651 -11.98964 -18.248216 -0.68221738 -17.038487 -1972.7651 0 250200 -1972.7651 -1972.7651 -81.051375 -91.238479 -26.954724 -124.96092 -1972.7651 0 250300 -1972.7651 -1972.7651 7.4605525 3.4279683 19.273376 -0.31968718 -1972.7651 0 250400 -1972.7651 -1972.7651 -1.7293192 -2.6606125 -0.93127313 -1.5960719 -1972.7651 0 250500 -1972.7651 -1972.7651 -0.012392258 -0.0094829365 -0.015497476 -0.012196362 -1972.7651 0 250600 -1972.7651 -1972.7651 -0.00016059874 0.00019851651 -0.00053034925 -0.00014996347 -1972.7651 0 250700 -1972.7651 -1972.7651 -2.1397504e-08 8.5602591e-06 -4.3301206e-06 -4.294331e-06 -1972.7651 0 250706 -1972.7651 -1972.7651 5.6282241e-07 4.5279977e-06 -2.2460355e-06 -5.9349494e-07 -1972.7651 0 Loop time of 2.67407 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 = -1972.72564115 -1972.76513042 -1972.76513042 Force two-norm initial, final = 11.108 4.42368e-09 Force max component initial, final = 9.6577 3.92513e-09 Final line search alpha, max atom move = 1 3.92513e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9405 | 1.9405 | 1.9405 | 0.0 | 72.57 Neigh | 0.37656 | 0.37656 | 0.37656 | 0.0 | 14.08 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 3.96 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.2501 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60258 ave 60258 max 60258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60258 Ave neighs/atom = 519.466 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 : 250706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250706 -1972.971 -1972.971 -1350.9286 -4884.6961 4198.8382 -3366.9278 -1972.971 0 250800 -1972.9748 -1972.9748 -27.909901 -40.405562 115.52447 -158.84861 -1972.9748 0 250900 -1972.9748 -1972.9748 -1.6196308 3.8895689 -18.770172 10.021711 -1972.9748 0 251000 -1972.9748 -1972.9748 -1.6311995 -1.0489923 -2.257985 -1.5866211 -1972.9748 0 251100 -1972.9748 -1972.9748 0.061919533 0.073982317 1.0870556 -0.97527936 -1972.9748 0 251200 -1972.9748 -1972.9748 0.0061210889 0.015679345 0.0037076285 -0.0010237067 -1972.9748 0 251300 -1972.9748 -1972.9748 -0.00030048161 -0.0004566496 -0.00041952065 -2.5274575e-05 -1972.9748 0 251400 -1972.9748 -1972.9748 0.00011640903 8.551598e-05 0.00035118295 -8.7471838e-05 -1972.9748 0 251421 -1972.9748 -1972.9748 -3.4716791e-06 -3.9812359e-06 -3.4111032e-06 -3.0226981e-06 -1972.9748 0 Loop time of 2.39275 on 1 procs for 715 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 = -1972.97096353 -1972.97480048 -1972.97480048 Force two-norm initial, final = 6.36421 9.36526e-09 Force max component initial, final = 4.23399 3.45123e-09 Final line search alpha, max atom move = 1 3.45123e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8336 | 1.8336 | 1.8336 | 0.0 | 76.63 Neigh | 0.2868 | 0.2868 | 0.2868 | 0.0 | 11.99 Comm | 0.062544 | 0.062544 | 0.062544 | 0.0 | 2.61 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.013463 | 0.013463 | 0.013463 | 0.0 | 0.56 Other | | 0.1962 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251421 -1972.6977 -1972.6977 1518.4163 -4889.5172 4968.3843 4476.3819 -1972.6977 0 251500 -1972.7044 -1972.7044 -78.256153 -46.632277 -110.12307 -78.013115 -1972.7044 0 251600 -1972.7045 -1972.7045 17.090445 20.214826 12.051627 19.004882 -1972.7045 0 251700 -1972.7045 -1972.7045 -7.2624816 -6.028687 -4.9547967 -10.803961 -1972.7045 0 251800 -1972.7045 -1972.7045 0.83390479 1.9772599 2.769643 -2.2451885 -1972.7045 0 251900 -1972.7045 -1972.7045 -0.069413147 -0.48703414 0.56686357 -0.28806886 -1972.7045 0 252000 -1972.7045 -1972.7045 -0.17000503 -0.42967222 -0.043955215 -0.036387657 -1972.7045 0 252100 -1972.7045 -1972.7045 -0.21454967 -0.10484421 -0.1007315 -0.43807331 -1972.7045 0 252200 -1972.7045 -1972.7045 0.049953468 0.094475332 0.065538097 -0.010153026 -1972.7045 0 252300 -1972.7045 -1972.7045 0.0071293716 -0.0038909954 0.030346606 -0.0050674956 -1972.7045 0 252322 -1972.7045 -1972.7045 -0.001798919 -0.0046150973 0.0029367311 -0.0037183908 -1972.7045 0 Loop time of 2.9463 on 1 procs for 901 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 = -1972.69767741 -1972.70448623 -1972.70448623 Force two-norm initial, final = 7.29575 5.83983e-06 Force max component initial, final = 4.30619 4.00123e-06 Final line search alpha, max atom move = 1 4.00123e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1827 | 2.1827 | 2.1827 | 0.0 | 74.08 Neigh | 0.38044 | 0.38044 | 0.38044 | 0.0 | 12.91 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 3.54 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.03 Other | | 0.2776 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 154 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 : 252322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252322 -1972.0164 -1972.0164 4005.2228 788.07549 235.23986 10992.353 -1972.0164 0 252400 -1972.049 -1972.049 -239.23636 -271.31661 -90.742936 -355.64954 -1972.049 0 252500 -1972.0496 -1972.0496 -7.7066124 0.063775067 -6.7903185 -16.393294 -1972.0496 0 252600 -1972.0496 -1972.0496 -4.2699139 -6.1227699 0.62362058 -7.3105922 -1972.0496 0 252700 -1972.0496 -1972.0496 3.9145556 1.0954038 6.1805462 4.4677169 -1972.0496 0 252800 -1972.0496 -1972.0496 1.6352907 2.2898683 1.4896987 1.126305 -1972.0496 0 252900 -1972.0496 -1972.0496 0.011898372 0.010955614 0.011930972 0.01280853 -1972.0496 0 252906 -1972.0496 -1972.0496 0.0023399856 0.00036516186 9.789915e-05 0.0065568957 -1972.0496 0 Loop time of 2.14398 on 1 procs for 584 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 = -1972.01640594 -1972.04956345 -1972.04956345 Force two-norm initial, final = 10.0472 5.77048e-06 Force max component initial, final = 9.52809 5.68314e-06 Final line search alpha, max atom move = 1 5.68314e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 67.99 Neigh | 0.3125 | 0.3125 | 0.3125 | 0.0 | 14.58 Comm | 0.071119 | 0.071119 | 0.071119 | 0.0 | 3.32 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.03 Other | | 0.3018 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 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 : 252906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252906 -1971.3072 -1971.3072 4216.4356 -4088.9371 4678.7343 12059.509 -1971.3072 0 253000 -1971.3472 -1971.3472 -136.26178 -58.04389 -469.95643 119.21497 -1971.3472 0 253100 -1971.3475 -1971.3475 -3.6174677 15.821979 8.6858177 -35.3602 -1971.3475 0 253200 -1971.3475 -1971.3475 -3.1402231 5.0070709 -4.7508939 -9.6768461 -1971.3475 0 253300 -1971.3475 -1971.3475 -0.64854116 -0.44772664 -0.8981237 -0.59977314 -1971.3475 0 253400 -1971.3475 -1971.3475 0.049888106 -0.11927338 0.13619008 0.13274762 -1971.3475 0 253500 -1971.3475 -1971.3475 0.0077027571 0.038592845 -0.0068601289 -0.0086244451 -1971.3475 0 253600 -1971.3475 -1971.3475 0.00073516155 0.0014713821 -0.00087661196 0.0016107145 -1971.3475 0 253700 -1971.3475 -1971.3475 -4.0931108e-08 -1.015477e-07 -1.5707973e-08 -5.537651e-09 -1971.3475 0 253738 -1971.3475 -1971.3475 1.6766428e-08 1.071308e-07 7.4527238e-09 -6.4284244e-08 -1971.3475 0 Loop time of 2.96573 on 1 procs for 832 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 = -1971.30722331 -1971.34751451 -1971.34751451 Force two-norm initial, final = 12.2473 1.13344e-10 Force max component initial, final = 10.4554 9.29219e-11 Final line search alpha, max atom move = 1 9.29219e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1549 | 2.1549 | 2.1549 | 0.0 | 72.66 Neigh | 0.40134 | 0.40134 | 0.40134 | 0.0 | 13.53 Comm | 0.10425 | 0.10425 | 0.10425 | 0.0 | 3.52 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.03 Other | | 0.3041 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 185 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 : 253738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253738 -1970.4798 -1970.4798 4892.2939 -3731.4674 4361.9189 14046.43 -1970.4798 0 253800 -1970.5318 -1970.5318 -72.368691 -42.010574 -65.843506 -109.25199 -1970.5318 0 253900 -1970.5335 -1970.5335 9.0550831 2.8613768 1.6818213 22.622051 -1970.5335 0 254000 -1970.5336 -1970.5336 -10.62854 -39.397123 1.5563306 5.9551716 -1970.5336 0 254100 -1970.5336 -1970.5336 2.5574313 4.5775617 1.754389 1.3403432 -1970.5336 0 254200 -1970.5336 -1970.5336 -1.0939173 -1.7671642 -0.010408064 -1.5041795 -1970.5336 0 254300 -1970.5336 -1970.5336 -0.10549688 -0.12040088 -0.26923386 0.073144087 -1970.5336 0 254400 -1970.5336 -1970.5336 -0.0022189604 -0.019036028 -0.024947922 0.037327069 -1970.5336 0 254500 -1970.5336 -1970.5336 8.0120355e-06 0.00010212442 -0.00012623781 4.8149499e-05 -1970.5336 0 254600 -1970.5336 -1970.5336 -3.2689122e-08 -8.9052165e-08 -1.2204575e-07 1.1303055e-07 -1970.5336 0 254694 -1970.5336 -1970.5336 3.5958302e-08 2.0907951e-08 4.3934161e-08 4.3032796e-08 -1970.5336 0 Loop time of 3.31525 on 1 procs for 956 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 = -1970.47983802 -1970.53360219 -1970.53360219 Force two-norm initial, final = 13.7507 1.27671e-10 Force max component initial, final = 12.181 3.81065e-11 Final line search alpha, max atom move = 1 3.81065e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4415 | 2.4415 | 2.4415 | 0.0 | 73.64 Neigh | 0.4738 | 0.4738 | 0.4738 | 0.0 | 14.29 Comm | 0.16824 | 0.16824 | 0.16824 | 0.0 | 5.07 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.03 Other | | 0.2305 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 201 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 : 254694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254694 -1969.6779 -1969.6779 4955.4781 -3147.4733 3816.4091 14197.498 -1969.6779 0 254700 -1969.7137 -1969.7137 100.51065 -1493.8209 2959.8546 -1164.5017 -1969.7137 0 254800 -1969.7305 -1969.7305 -32.620294 34.164607 -65.708525 -66.316964 -1969.7305 0 254900 -1969.7307 -1969.7307 0.079119929 -0.64611462 5.3125247 -4.4290503 -1969.7307 0 255000 -1969.7307 -1969.7307 7.1357477 1.5488736 12.839707 7.0186621 -1969.7307 0 255100 -1969.7307 -1969.7307 0.42458033 -0.72984362 1.2298844 0.77370023 -1969.7307 0 255200 -1969.7307 -1969.7307 -0.22452532 -0.15448248 -0.0052914212 -0.51380205 -1969.7307 0 255300 -1969.7307 -1969.7307 0.0057599271 0.011350836 0.012529477 -0.0066005314 -1969.7307 0 255400 -1969.7307 -1969.7307 0.031332894 0.029108417 0.028788615 0.036101651 -1969.7307 0 255500 -1969.7307 -1969.7307 0.00014747008 6.9762605e-05 0.00022054565 0.00015210197 -1969.7307 0 255588 -1969.7307 -1969.7307 1.4082943e-07 1.4230315e-07 2.6536848e-07 1.4816642e-08 -1969.7307 0 Loop time of 3.05848 on 1 procs for 894 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 = -1969.6779292 -1969.73072919 -1969.73072919 Force two-norm initial, final = 13.6278 2.66093e-10 Force max component initial, final = 12.3155 2.30243e-10 Final line search alpha, max atom move = 1 2.30243e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3195 | 2.3195 | 2.3195 | 0.0 | 75.84 Neigh | 0.37392 | 0.37392 | 0.37392 | 0.0 | 12.23 Comm | 0.087707 | 0.087707 | 0.087707 | 0.0 | 2.87 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.03 Other | | 0.2762 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255588 -1968.9732 -1968.9732 4436.9033 -2525.2367 3197.3338 12638.613 -1968.9732 0 255600 -1969.0072 -1969.0072 494.62101 240.03435 692.82744 551.00122 -1969.0072 0 255700 -1969.0152 -1969.0152 150.84076 180.2176 135.25994 137.04474 -1969.0152 0 255800 -1969.0153 -1969.0153 -10.790974 20.88354 -42.990668 -10.265794 -1969.0153 0 255900 -1969.0153 -1969.0153 -22.666241 2.5776283 -24.750777 -45.825574 -1969.0153 0 256000 -1969.0153 -1969.0153 0.014130913 3.2253784 -1.0238461 -2.1591396 -1969.0153 0 256100 -1969.0153 -1969.0153 0.19455161 0.2914963 -0.76995701 1.0621155 -1969.0153 0 256200 -1969.0153 -1969.0153 0.08845214 -0.10286499 0.15676989 0.21145152 -1969.0153 0 256300 -1969.0153 -1969.0153 0.048900151 -0.11178752 0.16590991 0.09257807 -1969.0153 0 256400 -1969.0153 -1969.0153 0.0095496831 0.011751709 0.0036335441 0.013263797 -1969.0153 0 256500 -1969.0153 -1969.0153 -0.00012099525 -0.0010746815 0.00051198222 0.00019971353 -1969.0153 0 256600 -1969.0153 -1969.0153 -1.1311666e-06 3.5196064e-07 -1.6699045e-06 -2.075556e-06 -1969.0153 0 256641 -1969.0153 -1969.0153 4.0155002e-07 2.8960727e-07 2.4329077e-07 6.7175201e-07 -1969.0153 0 Loop time of 3.57741 on 1 procs for 1053 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 = -1968.9732001 -1969.01528223 -1969.01528223 Force two-norm initial, final = 12.0467 1.3879e-09 Force max component initial, final = 10.9665 5.82855e-10 Final line search alpha, max atom move = 1 5.82855e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7198 | 2.7198 | 2.7198 | 0.0 | 76.03 Neigh | 0.39924 | 0.39924 | 0.39924 | 0.0 | 11.16 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 3.26 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.03 Other | | 0.3402 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 256641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256641 -1968.4019 -1968.4019 3703.243 -1859.8448 2521.9507 10447.623 -1968.4019 0 256700 -1968.4295 -1968.4295 -29.111889 -55.380732 -205.84386 173.88893 -1968.4295 0 256800 -1968.4303 -1968.4303 0.31461099 58.061312 -43.413434 -13.704046 -1968.4303 0 256900 -1968.4303 -1968.4303 -7.0936264 -7.8370523 -11.302841 -2.1409855 -1968.4303 0 257000 -1968.4303 -1968.4303 0.63973336 -0.086721042 0.35742668 1.6484944 -1968.4303 0 257100 -1968.4303 -1968.4303 0.061568029 -0.062272623 1.1603608 -0.91338406 -1968.4303 0 257125 -1968.4303 -1968.4303 -0.025842735 -0.052967253 -0.062462411 0.03790146 -1968.4303 0 Loop time of 1.84229 on 1 procs for 484 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 = -1968.40185542 -1968.43032587 -1968.43032587 Force two-norm initial, final = 9.88984 0.000162002 Force max component initial, final = 9.06776 5.42234e-05 Final line search alpha, max atom move = 1 5.42234e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2196 | 1.2196 | 1.2196 | 0.0 | 66.20 Neigh | 0.43797 | 0.43797 | 0.43797 | 0.0 | 23.77 Comm | 0.070175 | 0.070175 | 0.070175 | 0.0 | 3.81 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.03 Other | | 0.1139 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 257125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257125 -1967.9839 -1967.9839 2671.4873 -1416.382 1793.3648 7637.4793 -1967.9839 0 257200 -1967.9992 -1967.9992 -54.994642 -80.112855 -35.176932 -49.69414 -1967.9992 0 257300 -1967.9993 -1967.9993 42.628937 9.8648352 46.531908 71.490069 -1967.9993 0 257400 -1967.9993 -1967.9993 -1.61253 -5.7755101 -3.9324584 4.8703783 -1967.9993 0 257500 -1967.9993 -1967.9993 1.9935735 3.3176673 1.3673677 1.2956855 -1967.9993 0 257600 -1967.9993 -1967.9993 -0.94831933 -0.94948495 0.2531445 -2.1486176 -1967.9993 0 257700 -1967.9993 -1967.9993 0.73790947 -0.19284888 1.4657088 0.94086851 -1967.9993 0 257800 -1967.9993 -1967.9993 -0.23650213 -0.27443964 -0.29456438 -0.14050236 -1967.9993 0 257900 -1967.9993 -1967.9993 0.03003277 0.032184927 0.023990003 0.033923382 -1967.9993 0 258000 -1967.9993 -1967.9993 7.6391086e-05 0.00070872663 -0.00072532029 0.00024576692 -1967.9993 0 258100 -1967.9993 -1967.9993 6.7502468e-06 -1.4117204e-06 1.3116158e-05 8.5463025e-06 -1967.9993 0 258200 -1967.9993 -1967.9993 -2.9067846e-07 2.3205784e-07 -7.797075e-07 -3.2438572e-07 -1967.9993 0 258282 -1967.9993 -1967.9993 -6.1730432e-08 -2.0010923e-08 -8.2342139e-08 -8.2838234e-08 -1967.9993 0 Loop time of 3.79383 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 = -1967.98385314 -1967.99933049 -1967.99933049 Force two-norm initial, final = 7.23021 1.05801e-10 Force max component initial, final = 6.63028 7.19127e-11 Final line search alpha, max atom move = 1 7.19127e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9553 | 2.9553 | 2.9553 | 0.0 | 77.90 Neigh | 0.35207 | 0.35207 | 0.35207 | 0.0 | 9.28 Comm | 0.15608 | 0.15608 | 0.15608 | 0.0 | 4.11 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.03 Other | | 0.3288 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 258282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258282 -1967.7266 -1967.7266 1616.3848 -890.0206 1041.5309 4697.644 -1967.7266 0 258300 -1967.7315 -1967.7315 -270.86916 -804.88215 -117.84186 110.11653 -1967.7315 0 258400 -1967.7325 -1967.7325 -14.145569 -70.136827 14.084388 13.615733 -1967.7325 0 258500 -1967.7325 -1967.7325 -8.5953915 -8.7662009 -19.642617 2.6226436 -1967.7325 0 258600 -1967.7325 -1967.7325 -1.8818018 -6.074456 -2.2791939 2.7082446 -1967.7325 0 258700 -1967.7325 -1967.7325 -0.70340216 0.65396054 -0.35042885 -2.4137382 -1967.7325 0 258800 -1967.7325 -1967.7325 -0.022634492 0.11658929 -0.15637753 -0.028115237 -1967.7325 0 258900 -1967.7325 -1967.7325 -0.0067255166 0.023339016 -0.019912358 -0.023603209 -1967.7325 0 259000 -1967.7325 -1967.7325 7.56692e-07 1.106535e-05 9.1113806e-06 -1.7906655e-05 -1967.7325 0 259100 -1967.7325 -1967.7325 1.2040888e-08 -5.4442202e-08 -1.9382695e-08 1.0994756e-07 -1967.7325 0 259127 -1967.7325 -1967.7325 -1.2815694e-08 -1.2892589e-08 -2.1245766e-08 -4.3087272e-09 -1967.7325 0 Loop time of 2.86296 on 1 procs for 845 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 = -1967.72656765 -1967.73251385 -1967.73251385 Force two-norm initial, final = 4.43899 3.53656e-11 Force max component initial, final = 4.07883 1.84488e-11 Final line search alpha, max atom move = 1 1.84488e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.084 | 2.084 | 2.084 | 0.0 | 72.79 Neigh | 0.38995 | 0.38995 | 0.38995 | 0.0 | 13.62 Comm | 0.15909 | 0.15909 | 0.15909 | 0.0 | 5.56 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.03 Other | | 0.2288 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 259127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259127 -1967.6336 -1967.6336 602.13535 -312.42136 384.7387 1734.0887 -1967.6336 0 259200 -1967.6344 -1967.6344 -6.8248717 -4.5429558 10.965791 -26.89745 -1967.6344 0 259300 -1967.6345 -1967.6345 -3.400056 -1.1442171 -2.726698 -6.3292529 -1967.6345 0 259400 -1967.6345 -1967.6345 0.28210701 1.2604996 -0.72015901 0.30598047 -1967.6345 0 259500 -1967.6345 -1967.6345 -0.12929548 0.23215197 -0.18812416 -0.43191427 -1967.6345 0 259600 -1967.6345 -1967.6345 0.038392218 0.31768548 -0.22287259 0.020363769 -1967.6345 0 259668 -1967.6345 -1967.6345 -0.012771525 -0.006287808 -0.018446523 -0.013580244 -1967.6345 0 Loop time of 1.71728 on 1 procs for 541 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 = -1967.63363357 -1967.63445988 -1967.63445988 Force two-norm initial, final = 1.63666 2.58754e-05 Force max component initial, final = 1.50582 1.60188e-05 Final line search alpha, max atom move = 1 1.60188e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2679 | 1.2679 | 1.2679 | 0.0 | 73.83 Neigh | 0.21632 | 0.21632 | 0.21632 | 0.0 | 12.60 Comm | 0.062833 | 0.062833 | 0.062833 | 0.0 | 3.66 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.03 Other | | 0.1696 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 259668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259668 -1967.7048 -1967.7048 -469.43928 149.12313 -283.14904 -1274.2919 -1967.7048 0 259700 -1967.7052 -1967.7052 -12.597269 -24.625824 58.600416 -71.766401 -1967.7052 0 259800 -1967.7052 -1967.7052 3.321673 2.2570314 9.7032228 -1.9952353 -1967.7052 0 259900 -1967.7052 -1967.7052 -0.25974244 0.02001139 -0.39718481 -0.40205389 -1967.7052 0 260000 -1967.7052 -1967.7052 -0.16815751 -0.38295096 -0.10874365 -0.012777923 -1967.7052 0 260100 -1967.7052 -1967.7052 0.2538153 0.38682649 0.11797141 0.25664801 -1967.7052 0 260200 -1967.7052 -1967.7052 0.09553127 0.079486831 0.089349808 0.11775717 -1967.7052 0 260300 -1967.7052 -1967.7052 0.16321139 0.19060264 0.29421585 0.0048156888 -1967.7052 0 260400 -1967.7052 -1967.7052 -0.20092739 -0.18141169 0.035452031 -0.4568225 -1967.7052 0 260500 -1967.7052 -1967.7052 -0.0092590585 -0.0049156533 -0.010648218 -0.012213304 -1967.7052 0 260600 -1967.7052 -1967.7052 9.8240619e-05 0.00012420693 0.000150326 2.0188922e-05 -1967.7052 0 260700 -1967.7052 -1967.7052 -1.9371934e-08 -4.1179994e-07 -1.9979498e-07 5.5347912e-07 -1967.7052 0 260800 -1967.7052 -1967.7052 -2.3847689e-07 2.9796895e-07 -4.1836654e-07 -5.9503308e-07 -1967.7052 0 260824 -1967.7052 -1967.7052 9.5619775e-08 1.5687014e-07 2.9362077e-07 -1.6363158e-07 -1967.7052 0 Loop time of 3.79482 on 1 procs for 1156 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 = -1967.70481278 -1967.70522276 -1967.70522276 Force two-norm initial, final = 1.18627 3.31735e-10 Force max component initial, final = 1.10659 2.54972e-10 Final line search alpha, max atom move = 1 2.54972e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0832 | 3.0832 | 3.0832 | 0.0 | 81.25 Neigh | 0.15668 | 0.15668 | 0.15668 | 0.0 | 4.13 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 3.21 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.04 Other | | 0.4316 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 260824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260824 -1967.9406 -1967.9406 -1290.5081 808.97766 -751.20386 -3929.298 -1967.9406 0 260900 -1967.945 -1967.945 303.40807 417.12357 18.474078 474.62656 -1967.945 0 261000 -1967.9451 -1967.9451 1.8369829 11.163248 1.2791714 -6.9314708 -1967.9451 0 261100 -1967.9451 -1967.9451 -0.027147864 2.2942619 0.44101618 -2.8167217 -1967.9451 0 261200 -1967.9451 -1967.9451 0.089185635 0.14907618 -0.2284375 0.34691823 -1967.9451 0 261240 -1967.9451 -1967.9451 -0.014769172 0.12854187 -0.3441064 0.17125701 -1967.9451 0 Loop time of 1.47743 on 1 procs for 416 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 = -1967.94062646 -1967.94509375 -1967.94509375 Force two-norm initial, final = 3.70778 0.00035501 Force max component initial, final = 3.41208 0.000298787 Final line search alpha, max atom move = 1 0.000298787 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0757 | 1.0757 | 1.0757 | 0.0 | 72.81 Neigh | 0.23242 | 0.23242 | 0.23242 | 0.0 | 15.73 Comm | 0.044194 | 0.044194 | 0.044194 | 0.0 | 2.99 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.03 Other | | 0.1245 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 261240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261240 -1968.3386 -1968.3386 -2371.5191 1284.6596 -1618.9827 -6780.2343 -1968.3386 0 261300 -1968.3512 -1968.3512 -403.86292 -47.642931 -241.03595 -922.90987 -1968.3512 0 261400 -1968.3516 -1968.3516 -50.231159 26.278057 -99.590322 -77.381211 -1968.3516 0 261500 -1968.3516 -1968.3516 -9.7510536 -15.551148 4.8409681 -18.542981 -1968.3516 0 261600 -1968.3516 -1968.3516 0.85812409 0.80198459 1.3104251 0.46196257 -1968.3516 0 261700 -1968.3516 -1968.3516 -0.30917163 0.13135228 -0.89640707 -0.16246009 -1968.3516 0 261800 -1968.3516 -1968.3516 -1.9797203 -2.5574416 -0.86316246 -2.5185569 -1968.3516 0 261900 -1968.3516 -1968.3516 -0.35085104 0.14606961 -0.82602269 -0.37260005 -1968.3516 0 262000 -1968.3516 -1968.3516 -0.4587184 -0.72966605 -0.22378451 -0.42270466 -1968.3516 0 262100 -1968.3516 -1968.3516 0.00090745319 -0.0045360087 0.0090446897 -0.0017863215 -1968.3516 0 262200 -1968.3516 -1968.3516 7.1657558e-06 7.0466606e-06 3.9319354e-06 1.0518671e-05 -1968.3516 0 262279 -1968.3516 -1968.3516 -1.4809778e-07 1.0663654e-06 -2.4107071e-06 9.0004837e-07 -1968.3516 0 Loop time of 3.61936 on 1 procs for 1039 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 = -1968.33861452 -1968.35159718 -1968.35159718 Force two-norm initial, final = 6.42009 2.50067e-09 Force max component initial, final = 5.88723 2.09291e-09 Final line search alpha, max atom move = 1 2.09291e-09 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7565 | 2.7565 | 2.7565 | 0.0 | 76.16 Neigh | 0.35125 | 0.35125 | 0.35125 | 0.0 | 9.70 Comm | 0.1435 | 0.1435 | 0.1435 | 0.0 | 3.96 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.03 Other | | 0.3667 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 262279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262279 -1968.8893 -1968.8893 -3179.1662 1706.7871 -2125.4854 -9118.8003 -1968.8893 0 262300 -1968.9108 -1968.9108 -829.33102 -1319.1854 -118.7435 -1050.0642 -1968.9108 0 262400 -1968.9135 -1968.9135 21.219188 -6.2880198 -0.60777092 70.553356 -1968.9135 0 262500 -1968.9136 -1968.9136 -15.003197 20.245165 10.339592 -75.594348 -1968.9136 0 262600 -1968.9136 -1968.9136 -1.7952493 4.7791803 -10.76297 0.59804227 -1968.9136 0 262700 -1968.9136 -1968.9136 -3.5393908 2.5877748 -1.9945395 -11.211408 -1968.9136 0 262800 -1968.9136 -1968.9136 0.23667906 0.36874372 0.26209869 0.079194781 -1968.9136 0 262900 -1968.9136 -1968.9136 -0.10723685 0.26526952 -0.29428953 -0.29269052 -1968.9136 0 263000 -1968.9136 -1968.9136 0.091030547 0.16080157 0.16515386 -0.052863782 -1968.9136 0 263100 -1968.9136 -1968.9136 -6.7610107e-06 -0.00016025859 0.00012204382 1.7931738e-05 -1968.9136 0 263200 -1968.9136 -1968.9136 1.4156698e-06 5.8117391e-06 -1.9152343e-06 3.5050478e-07 -1968.9136 0 263259 -1968.9136 -1968.9136 4.8764234e-08 2.6583768e-07 5.5135154e-08 -1.7468013e-07 -1968.9136 0 Loop time of 3.39563 on 1 procs for 980 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 = -1968.88926581 -1968.91360772 -1968.91360772 Force two-norm initial, final = 8.63106 2.95799e-10 Force max component initial, final = 7.91653 2.30727e-10 Final line search alpha, max atom move = 1 2.30727e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4492 | 2.4492 | 2.4492 | 0.0 | 72.13 Neigh | 0.44564 | 0.44564 | 0.44564 | 0.0 | 13.12 Comm | 0.18722 | 0.18722 | 0.18722 | 0.0 | 5.51 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.03 Other | | 0.3122 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 206 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 : 263259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263259 -1969.5741 -1969.5741 -3881.4094 2197.0585 -2725.4401 -11115.847 -1969.5741 0 263300 -1969.609 -1969.609 -101.29374 216.59376 -3.8229886 -516.652 -1969.609 0 263400 -1969.6111 -1969.6111 -37.386576 -79.966565 -4.7731833 -27.419979 -1969.6111 0 263500 -1969.6111 -1969.6111 5.1545314 22.76562 18.621765 -25.923791 -1969.6111 0 263600 -1969.6111 -1969.6111 -3.8675429 -10.15745 -8.2956194 6.8504405 -1969.6111 0 263700 -1969.6111 -1969.6111 -2.1010178 -4.1026853 0.24721897 -2.447587 -1969.6111 0 263800 -1969.6111 -1969.6111 0.0084278641 -0.013736485 -0.0059969758 0.045017053 -1969.6111 0 263821 -1969.6111 -1969.6111 -0.0051096739 -0.026953532 0.012423604 -0.00079909351 -1969.6111 0 Loop time of 2.03954 on 1 procs for 562 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 = -1969.57409449 -1969.61111465 -1969.61111465 Force two-norm initial, final = 10.5682 2.77142e-05 Force max component initial, final = 9.64821 2.33869e-05 Final line search alpha, max atom move = 1 2.33869e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4298 | 1.4298 | 1.4298 | 0.0 | 70.10 Neigh | 0.39176 | 0.39176 | 0.39176 | 0.0 | 19.21 Comm | 0.063242 | 0.063242 | 0.063242 | 0.0 | 3.10 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.03 Other | | 0.154 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 263821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263821 -1970.3593 -1970.3593 -4373.2606 2640.7371 -3306.5832 -12453.936 -1970.3593 0 263900 -1970.4064 -1970.4064 -32.449947 9.5812958 -45.037656 -61.893479 -1970.4064 0 264000 -1970.407 -1970.407 -11.62279 -3.7505285 -20.147561 -10.97028 -1970.407 0 264100 -1970.407 -1970.407 4.781763 0.35117508 5.1589141 8.8352 -1970.407 0 264200 -1970.407 -1970.407 -1.4107033 -8.913266 -0.56254157 5.2436976 -1970.407 0 264300 -1970.407 -1970.407 0.38697782 -0.11265625 0.97703454 0.29655516 -1970.407 0 264400 -1970.407 -1970.407 0.14780954 0.5076168 0.010403733 -0.07459193 -1970.407 0 264500 -1970.407 -1970.407 0.27744952 -0.32493145 0.50252559 0.65475442 -1970.407 0 264600 -1970.407 -1970.407 0.018150492 -0.14822125 0.082347026 0.1203257 -1970.407 0 264616 -1970.407 -1970.407 0.0085505025 0.010324455 0.0041562903 0.011170762 -1970.407 0 Loop time of 2.81348 on 1 procs for 795 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 = -1970.35931467 -1970.40701311 -1970.40701311 Force two-norm initial, final = 11.9249 1.52716e-05 Force max component initial, final = 10.8068 9.69379e-06 Final line search alpha, max atom move = 1 9.69379e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.042 | 2.042 | 2.042 | 0.0 | 72.58 Neigh | 0.38794 | 0.38794 | 0.38794 | 0.0 | 13.79 Comm | 0.098027 | 0.098027 | 0.098027 | 0.0 | 3.48 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.03 Other | | 0.2845 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 192 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 : 264616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264616 -1971.1801 -1971.1801 -4449.6313 3174.0192 -3801.4575 -12721.456 -1971.1801 0 264700 -1971.2297 -1971.2297 -65.423443 -37.576851 -60.918289 -97.775189 -1971.2297 0 264800 -1971.2304 -1971.2304 -33.943345 -29.297252 1.2887917 -73.821573 -1971.2304 0 264900 -1971.2304 -1971.2304 6.7423374 6.1602258 4.2144042 9.8523823 -1971.2304 0 265000 -1971.2304 -1971.2304 1.4559479 0.96627211 1.8566024 1.5449692 -1971.2304 0 265100 -1971.2304 -1971.2304 0.0048017079 1.115415 0.035900877 -1.1369107 -1971.2304 0 265200 -1971.2304 -1971.2304 -0.045385498 -0.031381361 -0.04273059 -0.062044544 -1971.2304 0 265300 -1971.2304 -1971.2304 0.00073442456 0.00058291247 0.0009704421 0.0006499191 -1971.2304 0 265400 -1971.2304 -1971.2304 2.3115032e-06 3.5526543e-06 1.2376534e-06 2.1442019e-06 -1971.2304 0 265486 -1971.2304 -1971.2304 -1.0900634e-07 5.2883216e-08 -2.5574295e-07 -1.241593e-07 -1971.2304 0 Loop time of 3.10465 on 1 procs for 870 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 = -1971.18007175 -1971.23042062 -1971.23042062 Force two-norm initial, final = 12.3654 2.9853e-10 Force max component initial, final = 11.0357 2.21811e-10 Final line search alpha, max atom move = 1 2.21811e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2399 | 2.2399 | 2.2399 | 0.0 | 72.15 Neigh | 0.45755 | 0.45755 | 0.45755 | 0.0 | 14.74 Comm | 0.13263 | 0.13263 | 0.13263 | 0.0 | 4.27 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.03 Other | | 0.2734 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 265486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265486 -1971.9262 -1971.9262 -3935.3584 3660.4965 -4125.3094 -11341.262 -1971.9262 0 265500 -1971.9597 -1971.9597 -768.13092 -874.67857 -1869.9671 440.25289 -1971.9597 0 265600 -1971.9669 -1971.9669 -48.207231 -48.603584 -27.937091 -68.081019 -1971.9669 0 265700 -1971.9671 -1971.9671 1.4126876 -1.0939606 25.989096 -20.657072 -1971.9671 0 265800 -1971.9671 -1971.9671 0.23315977 4.5389826 2.411204 -6.2507073 -1971.9671 0 265900 -1971.9671 -1971.9671 0.12524329 0.07396361 0.057801788 0.24396449 -1971.9671 0 266000 -1971.9671 -1971.9671 0.068847736 0.034751342 0.22600166 -0.054209792 -1971.9671 0 266100 -1971.9671 -1971.9671 0.013178767 -0.058235415 0.2747568 -0.17698509 -1971.9671 0 266200 -1971.9671 -1971.9671 4.123021e-05 0.0012003792 0.0014520467 -0.0025287353 -1971.9671 0 266300 -1971.9671 -1971.9671 0.00096437166 0.0011804448 0.0012443381 0.00046833212 -1971.9671 0 266400 -1971.9671 -1971.9671 1.5350923e-05 -1.574281e-05 4.6602557e-05 1.5193022e-05 -1971.9671 0 266500 -1971.9671 -1971.9671 -3.0767323e-07 -1.9980082e-06 1.4059805e-06 -3.3099197e-07 -1971.9671 0 266514 -1971.9671 -1971.9671 -5.2789247e-07 -4.0531661e-07 -4.0210305e-07 -7.7625776e-07 -1971.9671 0 Loop time of 3.57525 on 1 procs for 1028 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 = -1971.92622238 -1971.96706677 -1971.96706677 Force two-norm initial, final = 11.3953 9.11928e-10 Force max component initial, final = 9.83557 6.73246e-10 Final line search alpha, max atom move = 1 6.73246e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7047 | 2.7047 | 2.7047 | 0.0 | 75.65 Neigh | 0.44569 | 0.44569 | 0.44569 | 0.0 | 12.47 Comm | 0.1128 | 0.1128 | 0.1128 | 0.0 | 3.15 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.03 Other | | 0.3107 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266514 -1972.4391 -1972.4391 -2578.6711 4017.0933 -4252.0945 -7501.012 -1972.4391 0 266600 -1972.4576 -1972.4576 -20.597866 -99.659877 -118.35854 156.22481 -1972.4576 0 266700 -1972.4578 -1972.4578 4.4078566 17.037398 -6.1284075 2.3145793 -1972.4578 0 266800 -1972.4578 -1972.4578 -2.1059078 -1.8886736 -0.70146513 -3.7275847 -1972.4578 0 266900 -1972.4578 -1972.4578 -9.4360171 -6.0225378 -8.0049135 -14.2806 -1972.4578 0 267000 -1972.4578 -1972.4578 -0.35335586 -0.33299601 0.47191469 -1.1989863 -1972.4578 0 267100 -1972.4578 -1972.4578 -0.074559907 -0.076079992 0.076951768 -0.2245515 -1972.4578 0 267200 -1972.4578 -1972.4578 0.048572122 0.030599364 0.090821077 0.024295924 -1972.4578 0 267248 -1972.4578 -1972.4578 1.9442238e-06 0.0011808019 0.00048774609 -0.0016627153 -1972.4578 0 Loop time of 2.67686 on 1 procs for 734 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 = -1972.43907586 -1972.45782092 -1972.45782092 Force two-norm initial, final = 8.53064 3.78924e-06 Force max component initial, final = 6.50353 1.44168e-06 Final line search alpha, max atom move = 1 1.44168e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9008 | 1.9008 | 1.9008 | 0.0 | 71.01 Neigh | 0.49533 | 0.49533 | 0.49533 | 0.0 | 18.50 Comm | 0.081182 | 0.081182 | 0.081182 | 0.0 | 3.03 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.03 Other | | 0.1985 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 267248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267248 -1972.5307 -1972.5307 -353.7557 4247.828 -3988.4559 -1320.6392 -1972.5307 0 267300 -1972.5318 -1972.5318 6.5933126 53.148602 -46.337157 12.968493 -1972.5318 0 267400 -1972.5319 -1972.5319 -1.5823729 -3.2988808 -6.3090531 4.8608151 -1972.5319 0 267500 -1972.5319 -1972.5319 3.5130177 4.362307 7.0626627 -0.88591652 -1972.5319 0 267600 -1972.5319 -1972.5319 0.18901727 -0.11868722 0.83309824 -0.14735922 -1972.5319 0 267700 -1972.5319 -1972.5319 -0.17272182 -0.22899423 -0.081820383 -0.20735084 -1972.5319 0 267800 -1972.5319 -1972.5319 -0.020164896 -0.0094903658 -0.010135104 -0.040869218 -1972.5319 0 267900 -1972.5319 -1972.5319 -0.017319728 -0.019410247 -0.024164862 -0.0083840742 -1972.5319 0 268000 -1972.5319 -1972.5319 -0.0077459584 -0.0059165376 -0.027418795 0.010097457 -1972.5319 0 268100 -1972.5319 -1972.5319 0.0007910739 0.00016504034 0.00045236296 0.0017558184 -1972.5319 0 268200 -1972.5319 -1972.5319 -1.9301889e-06 -6.7888072e-06 4.4769527e-06 -3.4787122e-06 -1972.5319 0 268273 -1972.5319 -1972.5319 -7.8727753e-08 -4.6252334e-08 -5.7556174e-08 -1.3237475e-07 -1972.5319 0 Loop time of 3.30003 on 1 procs for 1025 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 = -1972.53067352 -1972.53185755 -1972.53185755 Force two-norm initial, final = 5.19308 1.73611e-10 Force max component initial, final = 3.68238 1.14756e-10 Final line search alpha, max atom move = 1 1.14756e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7234 | 2.7234 | 2.7234 | 0.0 | 82.53 Neigh | 0.12913 | 0.12913 | 0.12913 | 0.0 | 3.91 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 3.05 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.017243 | 0.017243 | 0.017243 | 0.0 | 0.52 Other | | 0.3295 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 268273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268273 -1972.0689 -1972.0689 2665.5455 4114.301 -3309.5022 7191.8376 -1972.0689 0 268300 -1972.0827 -1972.0827 381.62226 224.61274 362.01431 558.23972 -1972.0827 0 268400 -1972.084 -1972.084 -86.309221 4.6785085 -41.620495 -221.98568 -1972.084 0 268500 -1972.084 -1972.084 2.5930586 -4.4024588 8.3844431 3.7971913 -1972.084 0 268600 -1972.084 -1972.084 -0.066605271 -0.36869221 -0.20164011 0.37051651 -1972.084 0 268700 -1972.084 -1972.084 0.13767464 0.30780387 0.67351595 -0.56829589 -1972.084 0 268800 -1972.084 -1972.084 -0.44520001 -0.71364157 -0.036923835 -0.58503463 -1972.084 0 268900 -1972.084 -1972.084 -0.15888571 -0.29036654 -0.10434085 -0.081949745 -1972.084 0 268978 -1972.084 -1972.084 -0.00013021122 -0.0037265633 0.0024680272 0.00086790239 -1972.084 0 Loop time of 2.46723 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 = -1972.06888257 -1972.08402407 -1972.08402407 Force two-norm initial, final = 8.00287 2.8114e-05 Force max component initial, final = 6.23436 5.83085e-06 Final line search alpha, max atom move = 1 5.83085e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9019 | 1.9019 | 1.9019 | 0.0 | 77.09 Neigh | 0.27017 | 0.27017 | 0.27017 | 0.0 | 10.95 Comm | 0.0467 | 0.0467 | 0.0467 | 0.0 | 1.89 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.03 Other | | 0.2474 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 268978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268978 -1971.073 -1971.073 5750.7201 3515.705 -2360.7196 16097.175 -1971.073 0 269000 -1971.1351 -1971.1351 -1806.9226 1117.3099 -832.04409 -5706.0337 -1971.1351 0 269100 -1971.1429 -1971.1429 -15.769245 -69.349331 44.835258 -22.793661 -1971.1429 0 269200 -1971.143 -1971.143 -30.565316 -44.722259 -26.481439 -20.492249 -1971.143 0 269300 -1971.143 -1971.143 -7.3994801 4.4414967 -18.560761 -8.0791754 -1971.143 0 269400 -1971.143 -1971.143 -2.0850877 -6.4955256 5.2603827 -5.02012 -1971.143 0 269500 -1971.143 -1971.143 -0.70691548 -1.4963544 -0.63664347 0.012251382 -1971.143 0 269600 -1971.143 -1971.143 -0.14683623 -0.30007862 -0.40360797 0.26317791 -1971.143 0 269700 -1971.143 -1971.143 0.26298559 0.37445276 0.19327662 0.22122739 -1971.143 0 269800 -1971.143 -1971.143 0.0086117623 0.0049127479 0.030767776 -0.0098452368 -1971.143 0 269900 -1971.143 -1971.143 -0.00013728014 -0.00019890733 -0.00039807675 0.00018514365 -1971.143 0 270000 -1971.143 -1971.143 9.4354132e-06 8.177878e-06 2.2683052e-05 -2.5546908e-06 -1971.143 0 270100 -1971.143 -1971.143 -1.8120305e-06 -2.8484289e-06 -2.701856e-06 1.1419343e-07 -1971.143 0 270125 -1971.143 -1971.143 -2.7145072e-07 -2.0380394e-07 -8.2981984e-07 2.1927162e-07 -1971.143 0 Loop time of 3.91622 on 1 procs for 1147 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 = -1971.07299557 -1971.14298422 -1971.14298422 Force two-norm initial, final = 15.141 7.6876e-10 Force max component initial, final = 13.9562 7.19739e-10 Final line search alpha, max atom move = 1 7.19739e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9773 | 2.9773 | 2.9773 | 0.0 | 76.03 Neigh | 0.4107 | 0.4107 | 0.4107 | 0.0 | 10.49 Comm | 0.17481 | 0.17481 | 0.17481 | 0.0 | 4.46 Output | 0.016938 | 0.016938 | 0.016938 | 0.0 | 0.43 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.03 Other | | 0.3352 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 270125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270125 -1969.7197 -1969.7197 8181.8922 2634.1716 -1372.4769 23283.982 -1969.7197 0 270200 -1969.8558 -1969.8558 -2015.7171 -2628.0198 -1472.9262 -1946.2052 -1969.8558 0 270300 -1969.8576 -1969.8576 -9.6781918 -29.449571 0.8941809 -0.47918533 -1969.8576 0 270400 -1969.8576 -1969.8576 -1.4484013 -4.9473214 -4.9087103 5.5108279 -1969.8576 0 270500 -1969.8576 -1969.8576 -0.96221579 -1.5094631 -0.68371572 -0.69346856 -1969.8576 0 270600 -1969.8576 -1969.8576 0.1612532 0.12250092 0.080699369 0.28055932 -1969.8576 0 270608 -1969.8576 -1969.8576 0.14823113 0.084262063 0.28563211 0.074799217 -1969.8576 0 Loop time of 1.904 on 1 procs for 483 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 = -1969.71970501 -1969.85762325 -1969.85762325 Force two-norm initial, final = 21.3834 0.000283477 Force max component initial, final = 20.1935 0.00024784 Final line search alpha, max atom move = 1 0.00024784 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2539 | 1.2539 | 1.2539 | 0.0 | 65.86 Neigh | 0.44984 | 0.44984 | 0.44984 | 0.0 | 23.63 Comm | 0.05108 | 0.05108 | 0.05108 | 0.0 | 2.68 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.03 Other | | 0.1485 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 270608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270608 -1968.2296 -1968.2296 9304.3159 1369.3393 -706.59606 27250.204 -1968.2296 0 270700 -1968.4097 -1968.4097 -351.12314 -830.7905 -393.64922 171.07029 -1968.4097 0 270800 -1968.411 -1968.411 -4.9941043 -28.898965 11.426268 2.4903838 -1968.411 0 270900 -1968.411 -1968.411 -22.073057 -9.2063614 -33.291327 -23.721483 -1968.411 0 271000 -1968.411 -1968.411 -0.20168371 -0.69028382 0.31193168 -0.22669899 -1968.411 0 271100 -1968.411 -1968.411 -1.0215294 -1.2475169 -1.0580447 -0.7590266 -1968.411 0 271200 -1968.411 -1968.411 0.022257118 -0.00026910859 0.039219489 0.027820973 -1968.411 0 271300 -1968.411 -1968.411 0.016593465 0.00028180619 0.040958337 0.0085402505 -1968.411 0 271400 -1968.411 -1968.411 -3.4840463e-05 -8.8709097e-05 2.1417239e-05 -3.722953e-05 -1968.411 0 271500 -1968.411 -1968.411 -3.5566947e-06 -1.5643673e-07 -7.3438111e-06 -3.1698363e-06 -1968.411 0 271535 -1968.411 -1968.411 2.1067855e-07 -6.3365719e-07 1.413429e-07 1.1243499e-06 -1968.411 0 Loop time of 3.25706 on 1 procs for 927 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.22963645 -1968.41099802 -1968.41099802 Force two-norm initial, final = 24.8668 1.987e-09 Force max component initial, final = 23.6442 9.75481e-10 Final line search alpha, max atom move = 1 9.75481e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4613 | 2.4613 | 2.4613 | 0.0 | 75.57 Neigh | 0.44991 | 0.44991 | 0.44991 | 0.0 | 13.81 Comm | 0.13874 | 0.13874 | 0.13874 | 0.0 | 4.26 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.03 Other | | 0.2059 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 209 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 : 271535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271535 -1966.7633 -1966.7633 9502.3957 296.27308 -205.51722 28416.431 -1966.7633 0 271600 -1966.9508 -1966.9508 -882.70105 -115.55131 -1478.3584 -1054.1934 -1966.9508 0 271700 -1966.9546 -1966.9546 45.011016 54.567091 26.768553 53.697405 -1966.9546 0 271800 -1966.9547 -1966.9547 27.005726 56.194806 9.818236 15.004135 -1966.9547 0 271900 -1966.9547 -1966.9547 0.81384759 -1.3222183 0.025132619 3.7386284 -1966.9547 0 272000 -1966.9547 -1966.9547 2.1800403 3.4467082 0.45130091 2.6421117 -1966.9547 0 272054 -1966.9547 -1966.9547 -0.72390912 0.099188655 -0.75412954 -1.5167865 -1966.9547 0 Loop time of 2.03319 on 1 procs for 519 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 = -1966.76332012 -1966.95467007 -1966.95467007 Force two-norm initial, final = 25.8719 0.00160901 Force max component initial, final = 24.6693 0.00131669 Final line search alpha, max atom move = 1 0.00131669 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4129 | 1.4129 | 1.4129 | 0.0 | 69.49 Neigh | 0.375 | 0.375 | 0.375 | 0.0 | 18.44 Comm | 0.057103 | 0.057103 | 0.057103 | 0.0 | 2.81 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.03 Other | | 0.1875 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 272054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272054 -1965.4087 -1965.4087 9078.8533 -408.5715 154.23553 27490.896 -1965.4087 0 272100 -1965.5782 -1965.5782 -180.07122 784.91519 341.11536 -1666.2442 -1965.5782 0 272200 -1965.5843 -1965.5843 98.76931 -10.596032 152.83679 154.06717 -1965.5843 0 272300 -1965.5849 -1965.5849 24.558956 9.2174747 -26.727372 91.186765 -1965.5849 0 272400 -1965.585 -1965.585 -1.5953232 -1.3413599 -1.222728 -2.2218815 -1965.585 0 272500 -1965.585 -1965.585 0.40530879 -0.94277279 1.3009147 0.85778444 -1965.585 0 272600 -1965.585 -1965.585 -0.19195899 -1.7143755 1.131671 0.0068275771 -1965.585 0 272700 -1965.585 -1965.585 0.0069686268 0.0069270589 0.013922568 5.6253727e-05 -1965.585 0 272800 -1965.585 -1965.585 0.00043710891 0.00010265497 6.4715266e-05 0.0011439565 -1965.585 0 272843 -1965.585 -1965.585 -5.8249397e-05 -4.8655143e-05 -5.5902829e-05 -7.0190218e-05 -1965.585 0 Loop time of 2.93578 on 1 procs for 789 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 = -1965.40868119 -1965.58496223 -1965.58496223 Force two-norm initial, final = 25.0074 9.02821e-08 Force max component initial, final = 23.8793 6.09664e-08 Final line search alpha, max atom move = 1 6.09664e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.081 | 2.081 | 2.081 | 0.0 | 70.88 Neigh | 0.53186 | 0.53186 | 0.53186 | 0.0 | 18.12 Comm | 0.086219 | 0.086219 | 0.086219 | 0.0 | 2.94 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.03 Other | | 0.2356 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 241 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 : 272843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272843 -1964.2054 -1964.2054 8206.3641 -903.17141 295.52413 25226.74 -1964.2054 0 272900 -1964.3489 -1964.3489 -101.73993 -112.99159 -142.1603 -50.067893 -1964.3489 0 273000 -1964.3532 -1964.3532 29.763618 51.084018 -143.18377 181.39061 -1964.3532 0 273100 -1964.3532 -1964.3532 -64.905818 -86.067237 -73.836079 -34.814139 -1964.3532 0 273200 -1964.3532 -1964.3532 -0.43419427 -2.6526374 3.9672555 -2.617201 -1964.3532 0 273300 -1964.3532 -1964.3532 -0.55836711 -1.1115918 -0.3477313 -0.21577824 -1964.3532 0 273400 -1964.3532 -1964.3532 -0.031035845 0.020865059 -0.072133748 -0.041838845 -1964.3532 0 273500 -1964.3532 -1964.3532 0.0089725115 0.015784466 0.0048429241 0.0062901444 -1964.3532 0 273600 -1964.3532 -1964.3532 1.9498403e-05 -0.00038484657 -1.9365818e-05 0.0004627076 -1964.3532 0 273700 -1964.3532 -1964.3532 2.8298361e-07 3.0779156e-07 5.5105074e-07 -9.8914646e-09 -1964.3532 0 273713 -1964.3532 -1964.3532 -7.5294159e-08 -1.2752197e-07 1.8259116e-08 -1.1661962e-07 -1964.3532 0 Loop time of 3.05623 on 1 procs for 870 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 = -1964.20537764 -1964.35324194 -1964.35324194 Force two-norm initial, final = 22.9425 1.82847e-10 Force max component initial, final = 21.925 1.10901e-10 Final line search alpha, max atom move = 1 1.10901e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1973 | 2.1973 | 2.1973 | 0.0 | 71.90 Neigh | 0.39612 | 0.39612 | 0.39612 | 0.0 | 12.96 Comm | 0.090859 | 0.090859 | 0.090859 | 0.0 | 2.97 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.03 Other | | 0.3707 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 273713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273713 -1963.1675 -1963.1675 7241.062 -1007.5411 358.25531 22372.472 -1963.1675 0 273800 -1963.2822 -1963.2822 -335.92051 -14.123195 -558.48071 -435.15761 -1963.2822 0 273900 -1963.2831 -1963.2831 -47.939251 -90.265951 -52.003273 -1.54853 -1963.2831 0 274000 -1963.2831 -1963.2831 -4.7618399 7.9764855 -15.899643 -6.3623619 -1963.2831 0 274100 -1963.2831 -1963.2831 -1.6663536 -1.1454435 -1.8218158 -2.0318014 -1963.2831 0 274200 -1963.2831 -1963.2831 -0.0076067505 -0.0001257951 -0.019446412 -0.0032480449 -1963.2831 0 274300 -1963.2831 -1963.2831 0.0014099603 0.00091430521 -0.00078680342 0.0041023792 -1963.2831 0 274400 -1963.2831 -1963.2831 -0.0021904834 -0.0040019166 -0.002128355 -0.00044117869 -1963.2831 0 274500 -1963.2831 -1963.2831 -5.9208027e-08 5.9078462e-07 -4.1063262e-07 -3.5777608e-07 -1963.2831 0 274600 -1963.2831 -1963.2831 -1.7033212e-08 -2.070309e-08 2.0479267e-08 -5.0875812e-08 -1963.2831 0 274643 -1963.2831 -1963.2831 8.1880685e-09 -4.974126e-09 -1.1070936e-10 2.9649041e-08 -1963.2831 0 Loop time of 3.24094 on 1 procs for 930 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 = -1963.16751216 -1963.28312459 -1963.28312459 Force two-norm initial, final = 20.3355 3.49692e-11 Force max component initial, final = 19.4547 2.57821e-11 Final line search alpha, max atom move = 1 2.57821e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4231 | 2.4231 | 2.4231 | 0.0 | 74.76 Neigh | 0.45874 | 0.45874 | 0.45874 | 0.0 | 14.15 Comm | 0.080795 | 0.080795 | 0.080795 | 0.0 | 2.49 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.03 Other | | 0.277 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 183 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274643 -1962.2944 -1962.2944 6038.0498 -1298.2235 365.92633 19046.447 -1962.2944 0 274700 -1962.3764 -1962.3764 -205.56043 -280.87425 -451.31668 115.50964 -1962.3764 0 274800 -1962.3789 -1962.3789 -29.154855 -37.696526 -52.495044 2.7270039 -1962.3789 0 274900 -1962.379 -1962.379 1.2297991 16.193558 -6.6134692 -5.8906919 -1962.379 0 275000 -1962.379 -1962.379 7.4865335 3.3375878 12.70956 6.4124526 -1962.379 0 275100 -1962.379 -1962.379 -0.085349735 -0.025377437 -0.52815038 0.29747861 -1962.379 0 275135 -1962.379 -1962.379 -0.36046243 0.31058509 -0.58584536 -0.80612701 -1962.379 0 Loop time of 1.96936 on 1 procs for 492 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 = -1962.29438075 -1962.37902473 -1962.37902473 Force two-norm initial, final = 17.3287 0.000916706 Force max component initial, final = 16.5705 0.000701332 Final line search alpha, max atom move = 1 0.000701332 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1979 | 1.1979 | 1.1979 | 0.0 | 60.83 Neigh | 0.56476 | 0.56476 | 0.56476 | 0.0 | 28.68 Comm | 0.052546 | 0.052546 | 0.052546 | 0.0 | 2.67 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.03 Other | | 0.1534 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 210 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 : 275135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275135 -1961.5793 -1961.5793 4939.2399 -1177.4806 296.97672 15698.224 -1961.5793 0 275200 -1961.6363 -1961.6363 -940.1811 -683.90755 -696.27914 -1440.3566 -1961.6363 0 275300 -1961.6375 -1961.6375 51.502721 94.06164 172.89636 -112.44983 -1961.6375 0 275400 -1961.6375 -1961.6375 19.943067 -8.6327194 24.38219 44.079732 -1961.6375 0 275500 -1961.6375 -1961.6375 -1.2136682 -3.8673573 -4.7748786 5.0012312 -1961.6375 0 275504 -1961.6375 -1961.6375 0.6361028 0.65638912 0.80540304 0.44651624 -1961.6375 0 Loop time of 1.53452 on 1 procs for 369 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 = -1961.57929488 -1961.63751385 -1961.63751385 Force two-norm initial, final = 14.2843 0.00160884 Force max component initial, final = 13.6633 0.000701225 Final line search alpha, max atom move = 1 0.000701225 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0062 | 1.0062 | 1.0062 | 0.0 | 65.57 Neigh | 0.39437 | 0.39437 | 0.39437 | 0.0 | 25.70 Comm | 0.032679 | 0.032679 | 0.032679 | 0.0 | 2.13 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.03 Other | | 0.1008 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 275504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275504 -1961.0156 -1961.0156 3788.4533 -1135.3825 191.44364 12309.299 -1961.0156 0 275600 -1961.052 -1961.052 -77.99715 -118.56736 -39.487875 -75.936211 -1961.052 0 275700 -1961.0522 -1961.0522 -5.2925524 49.984507 -8.4342298 -57.427935 -1961.0522 0 275800 -1961.0523 -1961.0523 6.0729037 -13.162705 11.735357 19.646059 -1961.0523 0 275900 -1961.0523 -1961.0523 -1.6665348 -1.2170649 -2.8024239 -0.98011564 -1961.0523 0 276000 -1961.0523 -1961.0523 -0.077605829 -0.1467193 0.44795706 -0.53405525 -1961.0523 0 276100 -1961.0523 -1961.0523 0.0070623782 0.011549572 0.010190637 -0.00055307411 -1961.0523 0 276200 -1961.0523 -1961.0523 5.6179527e-05 -0.0057157712 0.00093943296 0.0049448768 -1961.0523 0 276300 -1961.0523 -1961.0523 -1.2011663e-07 -1.2429061e-07 -4.0496569e-07 1.689064e-07 -1961.0523 0 276346 -1961.0523 -1961.0523 -8.2591389e-07 -5.222597e-07 -1.9122072e-06 -4.3274791e-08 -1961.0523 0 Loop time of 3.01772 on 1 procs for 842 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 = -1961.01560816 -1961.05225138 -1961.05225138 Force two-norm initial, final = 11.2175 1.76011e-09 Force max component initial, final = 10.7175 1.66535e-09 Final line search alpha, max atom move = 1 1.66535e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2945 | 2.2945 | 2.2945 | 0.0 | 76.04 Neigh | 0.4185 | 0.4185 | 0.4185 | 0.0 | 13.87 Comm | 0.08676 | 0.08676 | 0.08676 | 0.0 | 2.88 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.03 Other | | 0.2168 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 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 : 276346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276346 -1960.5972 -1960.5972 2847.0115 -840.84643 182.4248 9199.4562 -1960.5972 0 276400 -1960.6171 -1960.6171 -106.54089 117.68555 -386.83832 -50.469891 -1960.6171 0 276500 -1960.6178 -1960.6178 -33.777491 -37.378293 -60.126074 -3.8281046 -1960.6178 0 276600 -1960.6178 -1960.6178 1.427663 -0.077091637 1.8481725 2.5119082 -1960.6178 0 276700 -1960.6178 -1960.6178 -1.4416885 0.21456016 -0.83572636 -3.7038993 -1960.6178 0 276800 -1960.6178 -1960.6178 0.32114734 0.083118216 0.801037 0.079286815 -1960.6178 0 276900 -1960.6178 -1960.6178 -0.142407 0.053217934 -0.25532217 -0.22511676 -1960.6178 0 277000 -1960.6178 -1960.6178 -0.13853232 -0.037508623 -0.29378896 -0.084299363 -1960.6178 0 277100 -1960.6178 -1960.6178 0.039800819 0.017642849 0.051505964 0.050253645 -1960.6178 0 277200 -1960.6178 -1960.6178 0.00013153797 0.0013832433 -0.0009718824 -1.6746962e-05 -1960.6178 0 277300 -1960.6178 -1960.6178 2.1259876e-06 4.2206865e-06 3.2130345e-07 1.8359728e-06 -1960.6178 0 277400 -1960.6178 -1960.6178 1.1928744e-08 -1.0143345e-08 -1.4128059e-08 6.0057635e-08 -1960.6178 0 277423 -1960.6178 -1960.6178 -5.018764e-08 -5.4216513e-08 -2.6194871e-08 -7.0151534e-08 -1960.6178 0 Loop time of 3.60101 on 1 procs for 1077 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 = -1960.59722256 -1960.61780732 -1960.61780732 Force two-norm initial, final = 8.37796 9.97429e-11 Force max component initial, final = 8.01207 6.10972e-11 Final line search alpha, max atom move = 1 6.10972e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8889 | 2.8889 | 2.8889 | 0.0 | 80.23 Neigh | 0.33588 | 0.33588 | 0.33588 | 0.0 | 9.33 Comm | 0.11986 | 0.11986 | 0.11986 | 0.0 | 3.33 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.03 Other | | 0.2549 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 277423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277423 -1960.3181 -1960.3181 1899.1051 -602.99948 167.75928 6132.5554 -1960.3181 0 277500 -1960.3272 -1960.3272 -43.535465 -490.50526 50.195723 309.70315 -1960.3272 0 277600 -1960.3274 -1960.3274 -15.343348 -7.499082 -29.43453 -9.0964309 -1960.3274 0 277700 -1960.3274 -1960.3274 -0.35257495 -0.57981095 -0.18873007 -0.28918383 -1960.3274 0 277800 -1960.3274 -1960.3274 -0.0020064796 -0.06564117 0.0063167998 0.053304932 -1960.3274 0 277900 -1960.3274 -1960.3274 -0.00021482894 0.00012765305 -0.0001224337 -0.00064970617 -1960.3274 0 278000 -1960.3274 -1960.3274 -3.890093e-05 -3.0714914e-05 -0.00016103471 7.5046831e-05 -1960.3274 0 278100 -1960.3274 -1960.3274 1.0516435e-06 1.50451e-06 2.5531515e-07 1.3951055e-06 -1960.3274 0 278142 -1960.3274 -1960.3274 5.1582576e-07 4.0284076e-07 7.4816709e-07 3.9646942e-07 -1960.3274 0 Loop time of 2.43265 on 1 procs for 719 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 = -1960.3180958 -1960.32736204 -1960.32736204 Force two-norm initial, final = 5.58723 9.89696e-10 Force max component initial, final = 5.34218 6.51827e-10 Final line search alpha, max atom move = 1 6.51827e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.889 | 1.889 | 1.889 | 0.0 | 77.65 Neigh | 0.25516 | 0.25516 | 0.25516 | 0.0 | 10.49 Comm | 0.090665 | 0.090665 | 0.090665 | 0.0 | 3.73 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.1969 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 Neighbor list builds = 131 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 : 278142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278142 -1960.1744 -1960.1744 954.60633 -261.41843 35.348462 3089.889 -1960.1744 0 278200 -1960.1767 -1960.1767 -20.72805 -10.495768 -30.978397 -20.709986 -1960.1767 0 278300 -1960.1768 -1960.1768 -3.5354812 4.8798744 -4.7951416 -10.691176 -1960.1768 0 278400 -1960.1768 -1960.1768 2.724941 1.0113886 -0.68469815 7.8481325 -1960.1768 0 278500 -1960.1768 -1960.1768 0.47976978 0.23882264 0.57147262 0.62901407 -1960.1768 0 278600 -1960.1768 -1960.1768 1.0022908 3.0767694 -0.28833472 0.21843764 -1960.1768 0 278700 -1960.1768 -1960.1768 -0.57277959 -0.17508497 -1.0968316 -0.44642217 -1960.1768 0 278800 -1960.1768 -1960.1768 0.038384378 0.12081981 -0.13532089 0.12965422 -1960.1768 0 278900 -1960.1768 -1960.1768 -0.00042000646 -0.00087443851 -0.00055383834 0.00016825748 -1960.1768 0 279000 -1960.1768 -1960.1768 -1.5407154e-05 -2.6285556e-05 -5.7322374e-06 -1.4203669e-05 -1960.1768 0 279099 -1960.1768 -1960.1768 3.530279e-07 2.411505e-07 3.6375491e-08 7.8155771e-07 -1960.1768 0 Loop time of 3.11215 on 1 procs for 957 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 = -1960.17438933 -1960.17684843 -1960.17684843 Force two-norm initial, final = 2.81443 7.27996e-10 Force max component initial, final = 2.69205 6.80931e-10 Final line search alpha, max atom move = 1 6.80931e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4548 | 2.4548 | 2.4548 | 0.0 | 78.88 Neigh | 0.1928 | 0.1928 | 0.1928 | 0.0 | 6.20 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 3.71 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.016985 | 0.016985 | 0.016985 | 0.0 | 0.55 Other | | 0.3319 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 112 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 : 279099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279099 -1960.1656 -1960.1656 149.08232 83.162122 34.935713 329.14912 -1960.1656 0 279100 -1960.1656 -1960.1656 -59.177304 -69.999789 -89.733948 -17.798174 -1960.1656 0 279200 -1960.1656 -1960.1656 -1.5547072 -1.4577915 -1.2047208 -2.0016093 -1960.1656 0 279300 -1960.1656 -1960.1656 -0.19276268 0.21994186 -0.71482439 -0.083405526 -1960.1656 0 279400 -1960.1656 -1960.1656 -0.10649066 -0.3207905 -0.10942528 0.1107438 -1960.1656 0 279500 -1960.1656 -1960.1656 -0.29269614 -0.29085435 -0.15792173 -0.42931233 -1960.1656 0 279600 -1960.1656 -1960.1656 0.0025633988 0.0093757121 0.0023786788 -0.0040641945 -1960.1656 0 279700 -1960.1656 -1960.1656 0.015875246 0.012205945 0.021815152 0.013604642 -1960.1656 0 279800 -1960.1656 -1960.1656 0.0026438437 0.001445215 0.0027797238 0.0037065923 -1960.1656 0 279892 -1960.1656 -1960.1656 1.9524778e-07 1.0832537e-07 -1.619848e-08 4.9361644e-07 -1960.1656 0 Loop time of 2.41588 on 1 procs for 793 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 = -1960.16559772 -1960.16561874 -1960.16561874 Force two-norm initial, final = 0.304892 5.9968e-10 Force max component initial, final = 0.286792 4.30096e-10 Final line search alpha, max atom move = 1 4.30096e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9821 | 1.9821 | 1.9821 | 0.0 | 82.05 Neigh | 0.090759 | 0.090759 | 0.090759 | 0.0 | 3.76 Comm | 0.091464 | 0.091464 | 0.091464 | 0.0 | 3.79 Output | 0.016313 | 0.016313 | 0.016313 | 0.0 | 0.68 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.04 Other | | 0.2343 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279892 -1960.2905 -1960.2905 -794.55595 214.28789 -31.737971 -2566.2178 -1960.2905 0 279900 -1960.2917 -1960.2917 -56.401806 -89.961234 140.68309 -219.92727 -1960.2917 0 280000 -1960.2922 -1960.2922 -16.949498 -6.5861778 -70.303142 26.040826 -1960.2922 0 280100 -1960.2923 -1960.2923 -2.6411547 3.119771 0.0058057176 -11.049041 -1960.2923 0 280200 -1960.2923 -1960.2923 0.063470093 -0.3538808 0.2750713 0.26921978 -1960.2923 0 280300 -1960.2923 -1960.2923 0.00051182672 -0.012056432 0.0018194733 0.011772439 -1960.2923 0 280346 -1960.2923 -1960.2923 0.0035548584 0.0061310229 -0.0098148581 0.01434841 -1960.2923 0 Loop time of 1.62839 on 1 procs for 454 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 = -1960.2905444 -1960.29225129 -1960.29225129 Force two-norm initial, final = 2.33382 2.80359e-05 Force max component initial, final = 2.236 1.25021e-05 Final line search alpha, max atom move = 1 1.25021e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1782 | 1.1782 | 1.1782 | 0.0 | 72.36 Neigh | 0.2119 | 0.2119 | 0.2119 | 0.0 | 13.01 Comm | 0.07613 | 0.07613 | 0.07613 | 0.0 | 4.68 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.03 Other | | 0.1615 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 280346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280346 -1960.5504 -1960.5504 -1647.6029 517.78884 -147.35516 -5313.2423 -1960.5504 0 280400 -1960.5576 -1960.5576 180.5433 434.23596 -73.788084 181.18201 -1960.5576 0 280500 -1960.5579 -1960.5579 -10.18133 -37.249933 9.2535608 -2.5476169 -1960.5579 0 280600 -1960.5579 -1960.5579 7.2604003 21.832992 -8.1387187 8.0869272 -1960.5579 0 280700 -1960.5579 -1960.5579 3.843345 5.2934704 3.1429884 3.0935761 -1960.5579 0 280800 -1960.5579 -1960.5579 -0.72623643 -1.4427449 -0.39267085 -0.34329354 -1960.5579 0 280900 -1960.5579 -1960.5579 -0.23718019 0.072829459 -0.38967976 -0.39469028 -1960.5579 0 281000 -1960.5579 -1960.5579 -0.14281806 -0.072321467 0.10260019 -0.45873291 -1960.5579 0 281100 -1960.5579 -1960.5579 -0.022754023 0.015418595 0.028524181 -0.11220484 -1960.5579 0 281200 -1960.5579 -1960.5579 -0.0059772148 -0.0033938266 -0.0012669327 -0.013270885 -1960.5579 0 281300 -1960.5579 -1960.5579 -3.0393948e-05 2.4614434e-06 -0.00011983867 2.6195379e-05 -1960.5579 0 281400 -1960.5579 -1960.5579 -7.6008869e-06 -1.2337574e-05 -2.2595151e-06 -8.2055717e-06 -1960.5579 0 281489 -1960.5579 -1960.5579 -5.0860055e-08 2.4735458e-07 -1.4787667e-07 -2.5205808e-07 -1960.5579 0 Loop time of 3.68363 on 1 procs for 1143 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 = -1960.55041458 -1960.55788603 -1960.55788603 Force two-norm initial, final = 4.8397 3.59557e-10 Force max component initial, final = 4.62925 2.19609e-10 Final line search alpha, max atom move = 1 2.19609e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.892 | 2.892 | 2.892 | 0.0 | 78.51 Neigh | 0.25958 | 0.25958 | 0.25958 | 0.0 | 7.05 Comm | 0.19616 | 0.19616 | 0.19616 | 0.0 | 5.33 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.03 Other | | 0.3343 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 281489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281489 -1960.9495 -1960.9495 -2475.0184 691.19245 -130.11248 -7986.1351 -1960.9495 0 281500 -1960.9632 -1960.9632 -140.97619 -1396.4251 -807.70735 1781.2039 -1960.9632 0 281600 -1960.9667 -1960.9667 -66.927721 -122.75216 -19.928869 -58.102136 -1960.9667 0 281700 -1960.9668 -1960.9668 6.4016154 45.145704 -59.085857 33.144999 -1960.9668 0 281800 -1960.9668 -1960.9668 -1.7228755 -1.6175188 2.9573157 -6.5084233 -1960.9668 0 281900 -1960.9668 -1960.9668 6.0937884 0.87871479 2.6644763 14.738174 -1960.9668 0 282000 -1960.9668 -1960.9668 0.0038842862 -0.012901989 0.10993166 -0.085376808 -1960.9668 0 282100 -1960.9668 -1960.9668 0.0069223854 0.0041348295 0.010157853 0.0064744732 -1960.9668 0 282200 -1960.9668 -1960.9668 5.7456579e-06 5.440137e-06 5.7397005e-06 6.0571361e-06 -1960.9668 0 282300 -1960.9668 -1960.9668 -1.0358372e-07 -1.8875614e-07 -1.5229517e-07 3.0300141e-08 -1960.9668 0 282302 -1960.9668 -1960.9668 -2.6264907e-09 3.110464e-08 1.117966e-08 -5.0163771e-08 -1960.9668 0 Loop time of 2.81989 on 1 procs for 813 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 = -1960.94950613 -1960.96677979 -1960.96677979 Force two-norm initial, final = 7.26828 8.00657e-11 Force max component initial, final = 6.95711 4.37e-11 Final line search alpha, max atom move = 1 4.37e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9894 | 1.9894 | 1.9894 | 0.0 | 70.55 Neigh | 0.44522 | 0.44522 | 0.44522 | 0.0 | 15.79 Comm | 0.16277 | 0.16277 | 0.16277 | 0.0 | 5.77 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.03 Other | | 0.2214 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 282302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282302 -1961.4928 -1961.4928 -3334.5867 859.6208 -210.56457 -10652.816 -1961.4928 0 282400 -1961.5239 -1961.5239 295.42466 258.911 153.27973 474.08326 -1961.5239 0 282500 -1961.5241 -1961.5241 -7.1884714 -13.929667 -5.5415625 -2.0941853 -1961.5241 0 282600 -1961.5241 -1961.5241 -42.733778 -28.472464 -43.355031 -56.373839 -1961.5241 0 282700 -1961.5241 -1961.5241 -2.4640122 -4.6492195 4.8912727 -7.6340897 -1961.5241 0 282800 -1961.5241 -1961.5241 -0.16298386 -0.50834391 -0.10245639 0.12184872 -1961.5241 0 282900 -1961.5241 -1961.5241 0.00069930975 -0.00046051302 2.4006896e-05 0.0025344354 -1961.5241 0 283000 -1961.5241 -1961.5241 5.2732262e-05 9.3307108e-05 8.6456995e-05 -2.1567315e-05 -1961.5241 0 283100 -1961.5241 -1961.5241 -3.0192266e-08 -4.7665937e-08 1.040216e-07 -1.4693246e-07 -1961.5241 0 283105 -1961.5241 -1961.5241 -3.9514692e-08 -4.4636686e-08 -6.1466534e-08 -1.2440857e-08 -1961.5241 0 Loop time of 2.71542 on 1 procs for 803 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 = -1961.49277881 -1961.5240749 -1961.5240749 Force two-norm initial, final = 9.69153 7.99204e-11 Force max component initial, final = 9.27829 5.35223e-11 Final line search alpha, max atom move = 1 5.35223e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0495 | 2.0495 | 2.0495 | 0.0 | 75.48 Neigh | 0.24912 | 0.24912 | 0.24912 | 0.0 | 9.17 Comm | 0.083936 | 0.083936 | 0.083936 | 0.0 | 3.09 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.03 Other | | 0.3318 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 283105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283105 -1962.1871 -1962.1871 -4119.6329 1008.9767 -206.68404 -13161.191 -1962.1871 0 283200 -1962.2362 -1962.2362 -347.79583 -260.58193 -40.958964 -741.84659 -1962.2362 0 283300 -1962.2364 -1962.2364 19.370423 37.672546 5.032687 15.406037 -1962.2364 0 283400 -1962.2365 -1962.2365 1.2785414 7.5041991 0.14288381 -3.8114587 -1962.2365 0 283500 -1962.2365 -1962.2365 0.097766333 -0.94631 0.33097836 0.90863064 -1962.2365 0 283600 -1962.2365 -1962.2365 -0.087733481 -0.41109117 0.17903383 -0.031143102 -1962.2365 0 283700 -1962.2365 -1962.2365 -0.18122327 -0.05544412 -0.34295712 -0.14526858 -1962.2365 0 283800 -1962.2365 -1962.2365 -0.063608422 -0.4255045 0.18328497 0.051394263 -1962.2365 0 283900 -1962.2365 -1962.2365 -0.00018186133 -0.00023581558 -9.1416851e-05 -0.00021835156 -1962.2365 0 284000 -1962.2365 -1962.2365 -1.0459061e-05 -2.1260249e-05 4.7062457e-06 -1.4823181e-05 -1962.2365 0 284100 -1962.2365 -1962.2365 -5.3275856e-08 -5.6938618e-08 -1.5301082e-08 -8.7587868e-08 -1962.2365 0 284124 -1962.2365 -1962.2365 1.2549591e-07 1.7895071e-07 1.5281452e-07 4.4722498e-08 -1962.2365 0 Loop time of 3.53779 on 1 procs for 1019 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 = -1962.18706749 -1962.23645894 -1962.23645894 Force two-norm initial, final = 11.9774 2.10841e-10 Force max component initial, final = 11.4599 1.55759e-10 Final line search alpha, max atom move = 1 1.55759e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5956 | 2.5956 | 2.5956 | 0.0 | 73.37 Neigh | 0.51729 | 0.51729 | 0.51729 | 0.0 | 14.62 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 3.15 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.03 Other | | 0.3123 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 284124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284124 -1963.0394 -1963.0394 -4918.1114 1055.2432 -162.73404 -15646.843 -1963.0394 0 284200 -1963.1092 -1963.1092 -49.598752 -22.006733 -62.731279 -64.058244 -1963.1092 0 284300 -1963.1105 -1963.1105 113.31803 72.160173 161.47583 106.3181 -1963.1105 0 284400 -1963.1105 -1963.1105 -2.8001327 1.3976349 -4.015175 -5.782858 -1963.1105 0 284500 -1963.1105 -1963.1105 0.52865021 1.5278088 0.74886182 -0.69072005 -1963.1105 0 284600 -1963.1105 -1963.1105 -0.29958835 0.18916403 -1.4396914 0.35176232 -1963.1105 0 284700 -1963.1105 -1963.1105 0.048502932 0.38843205 -0.27434857 0.031425313 -1963.1105 0 284800 -1963.1105 -1963.1105 0.11171315 -0.00096495922 0.32572804 0.010376379 -1963.1105 0 284900 -1963.1105 -1963.1105 0.0010094284 -0.0007218175 -0.0022658957 0.0060159984 -1963.1105 0 285000 -1963.1105 -1963.1105 8.8946519e-05 0.00020201653 -0.0002370926 0.00030191563 -1963.1105 0 285100 -1963.1105 -1963.1105 1.258453e-07 3.4927173e-07 2.8815604e-07 -2.5989187e-07 -1963.1105 0 285130 -1963.1105 -1963.1105 2.072498e-07 1.9710034e-07 1.5416434e-07 2.7048473e-07 -1963.1105 0 Loop time of 3.69267 on 1 procs for 1006 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 = -1963.03944135 -1963.11054321 -1963.11054321 Force two-norm initial, final = 14.2348 4.94471e-10 Force max component initial, final = 13.6195 2.35439e-10 Final line search alpha, max atom move = 1 2.35439e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.695 | 2.695 | 2.695 | 0.0 | 72.98 Neigh | 0.53292 | 0.53292 | 0.53292 | 0.0 | 14.43 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 3.57 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.03 Other | | 0.3313 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 216 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 : 285130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285130 -1964.0528 -1964.0528 -5818.3401 943.79693 -291.76749 -18107.05 -1964.0528 0 285200 -1964.1476 -1964.1476 338.18117 551.89932 133.83968 328.8045 -1964.1476 0 285300 -1964.1495 -1964.1495 -11.81592 -11.239135 -23.958115 -0.25051006 -1964.1495 0 285400 -1964.1496 -1964.1496 -56.863243 -48.331401 -40.15313 -82.105198 -1964.1496 0 285500 -1964.1496 -1964.1496 -7.0970191 -10.391215 -5.621677 -5.2781654 -1964.1496 0 285600 -1964.1496 -1964.1496 -2.2168722 -1.7834919 -4.6678091 -0.19931546 -1964.1496 0 285700 -1964.1496 -1964.1496 -0.078236683 -0.43964357 -0.025848851 0.23078237 -1964.1496 0 285800 -1964.1496 -1964.1496 0.0020087387 0.0080926215 -0.013123626 0.01105722 -1964.1496 0 285845 -1964.1496 -1964.1496 -0.00021009948 -0.0092761217 -0.0070005243 0.015646348 -1964.1496 0 Loop time of 2.88055 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 = -1964.05284622 -1964.14959632 -1964.14959632 Force two-norm initial, final = 16.4596 1.70111e-05 Force max component initial, final = 15.7545 1.36137e-05 Final line search alpha, max atom move = 1 1.36137e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.932 | 1.932 | 1.932 | 0.0 | 67.07 Neigh | 0.56338 | 0.56338 | 0.56338 | 0.0 | 19.56 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 4.44 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.03 Other | | 0.2563 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 228 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 : 285845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285845 -1965.2269 -1965.2269 -6646.3389 716.13782 -259.93701 -20395.218 -1965.2269 0 285900 -1965.3469 -1965.3469 479.08799 996.0191 1046.1732 -604.92834 -1965.3469 0 286000 -1965.3509 -1965.3509 83.542977 117.60996 139.84551 -6.8265385 -1965.3509 0 286100 -1965.351 -1965.351 7.4891977 -20.145352 12.966777 29.646168 -1965.351 0 286200 -1965.351 -1965.351 -2.6502213 -2.5693378 -2.1352271 -3.2460992 -1965.351 0 286300 -1965.351 -1965.351 0.28068112 -0.99422463 0.67416823 1.1620998 -1965.351 0 286400 -1965.351 -1965.351 0.33833539 0.037089327 1.2320293 -0.25411244 -1965.351 0 286500 -1965.351 -1965.351 0.4752373 1.0859775 0.044482915 0.29525148 -1965.351 0 286600 -1965.351 -1965.351 0.0053943448 0.22380801 0.039518946 -0.24714392 -1965.351 0 286700 -1965.351 -1965.351 -1.7782922e-05 2.6670057e-05 -0.00030629168 0.00022627285 -1965.351 0 286800 -1965.351 -1965.351 -8.6575801e-06 -2.0682408e-05 -1.1345887e-05 6.0555545e-06 -1965.351 0 286900 -1965.351 -1965.351 5.5023464e-07 1.0229902e-05 -1.1086012e-05 2.5068143e-06 -1965.351 0 286971 -1965.351 -1965.351 2.7743124e-06 4.62477e-06 -2.6907172e-07 3.9672389e-06 -1965.351 0 Loop time of 4.09856 on 1 procs for 1126 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 = -1965.22691982 -1965.35098528 -1965.35098528 Force two-norm initial, final = 18.5226 5.35762e-09 Force max component initial, final = 17.737 4.01955e-09 Final line search alpha, max atom move = 1 4.01955e-09 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0013 | 3.0013 | 3.0013 | 0.0 | 73.23 Neigh | 0.49919 | 0.49919 | 0.49919 | 0.0 | 12.18 Comm | 0.16284 | 0.16284 | 0.16284 | 0.0 | 3.97 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.03 Other | | 0.4336 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 208 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 : 286971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286971 -1966.5486 -1966.5486 -7210.6232 448.97483 -214.35016 -21866.494 -1966.5486 0 287000 -1966.6846 -1966.6846 -279.27104 -242.62647 565.2401 -1160.4268 -1966.6846 0 287100 -1966.6966 -1966.6966 -2.7717002 -21.511933 69.543744 -56.346911 -1966.6966 0 287200 -1966.6968 -1966.6968 -79.112082 25.464021 -124.79206 -138.00821 -1966.6968 0 287300 -1966.6969 -1966.6969 3.1274103 20.623884 35.80838 -47.050034 -1966.6969 0 287400 -1966.6969 -1966.6969 0.28088117 0.69916013 -0.5707248 0.71420818 -1966.6969 0 287500 -1966.6969 -1966.6969 1.3638509 1.1741329 0.63053815 2.2868817 -1966.6969 0 287600 -1966.6969 -1966.6969 0.10827717 0.062525627 0.055964745 0.20634113 -1966.6969 0 287700 -1966.6969 -1966.6969 8.167234e-05 0.00065635165 -0.00060957752 0.00019824289 -1966.6969 0 287800 -1966.6969 -1966.6969 -5.0971896e-07 4.8664493e-06 2.0203582e-06 -8.4159644e-06 -1966.6969 0 287886 -1966.6969 -1966.6969 1.9734529e-07 4.1177375e-08 1.9939116e-07 3.5146733e-07 -1966.6969 0 Loop time of 3.55602 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 = -1966.54858556 -1966.69686289 -1966.69686289 Force two-norm initial, final = 19.8768 3.7006e-10 Force max component initial, final = 19.0065 3.0551e-10 Final line search alpha, max atom move = 1 3.0551e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.529 | 2.529 | 2.529 | 0.0 | 71.12 Neigh | 0.60854 | 0.60854 | 0.60854 | 0.0 | 17.11 Comm | 0.099629 | 0.099629 | 0.099629 | 0.0 | 2.80 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.03 Other | | 0.3175 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 242 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287886 -1967.9776 -1967.9776 -7555.3505 -74.493341 104.52642 -22696.085 -1967.9776 0 287900 -1968.1085 -1968.1085 283.8321 6296.4061 -3965.8024 -1479.1074 -1968.1085 0 288000 -1968.14 -1968.14 -262.56557 -289.34558 -801.27396 302.92283 -1968.14 0 288100 -1968.1402 -1968.1402 -3.3163766 -7.228206 14.036521 -16.757445 -1968.1402 0 288200 -1968.1402 -1968.1402 -40.188611 34.840823 -86.676751 -68.729905 -1968.1402 0 288300 -1968.1402 -1968.1402 -1.1684833 -0.36314814 -1.8565836 -1.2857181 -1968.1402 0 288400 -1968.1402 -1968.1402 -0.55372184 -0.50876584 0.2552675 -1.4076672 -1968.1402 0 288500 -1968.1402 -1968.1402 -0.17743908 -0.29211987 0.39899716 -0.63919453 -1968.1402 0 288600 -1968.1402 -1968.1402 -0.00069588527 0.026290288 -0.010409185 -0.017968758 -1968.1402 0 288700 -1968.1402 -1968.1402 -2.5948478e-05 -0.00040685249 0.00016447621 0.00016453085 -1968.1402 0 288800 -1968.1402 -1968.1402 -6.2697356e-05 -9.9134031e-05 -0.00013468692 4.5728886e-05 -1968.1402 0 288900 -1968.1402 -1968.1402 -1.1228752e-06 -8.7139617e-07 -1.6621214e-06 -8.3510811e-07 -1968.1402 0 289000 -1968.1402 -1968.1402 8.65718e-08 -5.7844574e-08 4.8400889e-07 -1.6644891e-07 -1968.1402 0 289070 -1968.1402 -1968.1402 7.9497772e-08 7.4117509e-08 1.1940011e-07 4.49757e-08 -1968.1402 0 Loop time of 4.29942 on 1 procs for 1184 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.97760524 -1968.14022742 -1968.14022742 Force two-norm initial, final = 20.643 1.33781e-10 Force max component initial, final = 19.7165 1.03672e-10 Final line search alpha, max atom move = 1 1.03672e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3715 | 3.3715 | 3.3715 | 0.0 | 78.42 Neigh | 0.3654 | 0.3654 | 0.3654 | 0.0 | 8.50 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 2.56 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 0.03 Other | | 0.4506 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 173 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 : 289070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289070 -1969.4332 -1969.4332 -7590.0061 -905.68623 412.50379 -22276.836 -1969.4332 0 289100 -1969.5807 -1969.5807 -264.41477 -368.48895 -220.48523 -204.27012 -1969.5807 0 289200 -1969.5925 -1969.5925 28.239454 -0.9994569 56.587048 29.130771 -1969.5925 0 289300 -1969.5926 -1969.5926 22.246658 15.461206 19.337407 31.941361 -1969.5926 0 289400 -1969.5926 -1969.5926 -8.0295524 6.4056412 -10.796352 -19.697946 -1969.5926 0 289500 -1969.5926 -1969.5926 -3.2849696 -7.3088667 0.88363442 -3.4296764 -1969.5926 0 289600 -1969.5926 -1969.5926 0.39258613 0.27429079 0.14222176 0.76124584 -1969.5926 0 289700 -1969.5926 -1969.5926 -0.15674506 -0.0081305084 -0.21802024 -0.24408444 -1969.5926 0 289800 -1969.5926 -1969.5926 -0.016648182 -0.031144521 -0.0065352102 -0.012264814 -1969.5926 0 289900 -1969.5926 -1969.5926 -3.8788873e-07 -1.0878781e-05 4.3142e-06 5.4009152e-06 -1969.5926 0 290000 -1969.5926 -1969.5926 -9.2541311e-07 -7.5968732e-07 -2.1603992e-07 -1.8005121e-06 -1969.5926 0 290032 -1969.5926 -1969.5926 3.2778364e-08 3.9944168e-07 -1.4366407e-07 -1.5744251e-07 -1969.5926 0 Loop time of 3.61987 on 1 procs for 962 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 = -1969.4331503 -1969.59260552 -1969.59260552 Force two-norm initial, final = 20.2961 3.94427e-10 Force max component initial, final = 19.3413 3.46575e-10 Final line search alpha, max atom move = 1 3.46575e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5588 | 2.5588 | 2.5588 | 0.0 | 70.69 Neigh | 0.49902 | 0.49902 | 0.49902 | 0.0 | 13.79 Comm | 0.1924 | 0.1924 | 0.1924 | 0.0 | 5.32 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.03 Other | | 0.3682 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 228 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 : 290032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290032 -1970.7851 -1970.7851 -7053.9278 -1956.6176 945.77016 -20150.936 -1970.7851 0 290100 -1970.9121 -1970.9121 88.932691 357.25482 79.491013 -169.94776 -1970.9121 0 290200 -1970.9143 -1970.9143 13.67216 7.2061299 40.149569 -6.3392187 -1970.9143 0 290300 -1970.9144 -1970.9144 -42.982538 -61.09232 -82.631752 14.776458 -1970.9144 0 290400 -1970.9144 -1970.9144 -3.9871554 -12.368494 -9.5270927 9.9341207 -1970.9144 0 290500 -1970.9144 -1970.9144 -1.236418 -1.3521179 -0.23386494 -2.1232712 -1970.9144 0 290600 -1970.9144 -1970.9144 -0.05488662 -0.3918588 0.34563563 -0.1184367 -1970.9144 0 290700 -1970.9144 -1970.9144 -0.025801257 -0.08110159 0.058892952 -0.055195132 -1970.9144 0 290800 -1970.9144 -1970.9144 0.0069646 0.01319347 0.0065587881 0.0011415414 -1970.9144 0 290900 -1970.9144 -1970.9144 0.00030935546 0.0010652961 0.00016754191 -0.00030477166 -1970.9144 0 291000 -1970.9144 -1970.9144 6.2545926e-06 3.2545131e-05 8.5450153e-06 -2.2326369e-05 -1970.9144 0 291019 -1970.9144 -1970.9144 -6.8080094e-08 2.442884e-06 1.6336213e-06 -4.2807456e-06 -1970.9144 0 Loop time of 3.81313 on 1 procs for 987 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 = -1970.78505115 -1970.91436008 -1970.91436008 Force two-norm initial, final = 18.4405 4.64367e-09 Force max component initial, final = 17.486 3.71496e-09 Final line search alpha, max atom move = 1 3.71496e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7246 | 2.7246 | 2.7246 | 0.0 | 71.45 Neigh | 0.55698 | 0.55698 | 0.55698 | 0.0 | 14.61 Comm | 0.17434 | 0.17434 | 0.17434 | 0.0 | 4.57 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.03 Other | | 0.3557 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 291019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291019 -1971.8494 -1971.8494 -5394.0722 -2844.691 1868.0855 -15205.611 -1971.8494 0 291100 -1971.922 -1971.922 357.87138 -22.027468 487.6619 607.9797 -1971.922 0 291200 -1971.9234 -1971.9234 -23.243939 -18.403074 -17.640748 -33.687997 -1971.9234 0 291300 -1971.9235 -1971.9235 -17.162048 -46.062207 -5.2932699 -0.13066796 -1971.9235 0 291400 -1971.9235 -1971.9235 -1.1516312 -3.2261668 -0.8005384 0.57181155 -1971.9235 0 291500 -1971.9235 -1971.9235 -0.27125809 -0.29016145 -1.2719285 0.74831564 -1971.9235 0 291600 -1971.9235 -1971.9235 -0.9009628 0.84044847 -3.9565427 0.41320582 -1971.9235 0 291700 -1971.9235 -1971.9235 -0.039881497 -0.11369442 0.34202006 -0.34797013 -1971.9235 0 291800 -1971.9235 -1971.9235 -0.00036119969 -0.001838947 -0.0028583946 0.0036137425 -1971.9235 0 291873 -1971.9235 -1971.9235 0.00044261587 0.00038621186 0.00046815589 0.00047347987 -1971.9235 0 Loop time of 3.25172 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 = -1971.84937038 -1971.9234603 -1971.9234603 Force two-norm initial, final = 14.177 8.96039e-07 Force max component initial, final = 13.1884 4.107e-07 Final line search alpha, max atom move = 1 4.107e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3228 | 2.3228 | 2.3228 | 0.0 | 71.43 Neigh | 0.40558 | 0.40558 | 0.40558 | 0.0 | 12.47 Comm | 0.17082 | 0.17082 | 0.17082 | 0.0 | 5.25 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.03 Other | | 0.3513 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 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 : 291873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291873 -1972.4383 -1972.4383 -3040.6773 -3857.7071 2962.2009 -8226.5258 -1972.4383 0 291900 -1972.4569 -1972.4569 -272.76678 103.78204 -11.678635 -910.40376 -1972.4569 0 292000 -1972.4594 -1972.4594 -73.43314 -72.823361 38.382338 -185.8584 -1972.4594 0 292100 -1972.4595 -1972.4595 12.822344 -17.363018 37.577437 18.252613 -1972.4595 0 292200 -1972.4595 -1972.4595 -3.3953755 -0.85717824 -2.7919455 -6.5370027 -1972.4595 0 292300 -1972.4595 -1972.4595 -1.1337793 -0.76815801 -2.9930913 0.3599113 -1972.4595 0 292400 -1972.4595 -1972.4595 -0.049830522 0.034543106 -0.052942668 -0.131092 -1972.4595 0 292500 -1972.4595 -1972.4595 -0.009193529 0.00084734815 -0.016314685 -0.012113251 -1972.4595 0 292600 -1972.4595 -1972.4595 -0.0044979752 -0.0034259229 -0.0073646671 -0.0027033357 -1972.4595 0 292700 -1972.4595 -1972.4595 -1.0213655e-05 -0.00028228698 9.9649283e-05 0.00015199674 -1972.4595 0 292791 -1972.4595 -1972.4595 9.416244e-07 1.751648e-06 1.122972e-06 -4.9746828e-08 -1972.4595 0 Loop time of 3.44581 on 1 procs for 918 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 = -1972.43831788 -1972.45951611 -1972.45951611 Force two-norm initial, final = 8.60603 2.07087e-09 Force max component initial, final = 7.13269 1.5186e-09 Final line search alpha, max atom move = 1 1.5186e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5878 | 2.5878 | 2.5878 | 0.0 | 75.10 Neigh | 0.49134 | 0.49134 | 0.49134 | 0.0 | 14.26 Comm | 0.132 | 0.132 | 0.132 | 0.0 | 3.83 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.03 Other | | 0.2333 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 292791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292791 -1972.4706 -1972.4706 -127.66857 -4355.1771 3998.3502 -26.178837 -1972.4706 0 292800 -1972.4713 -1972.4713 -0.77616634 -1.0221515 -0.40581732 -0.90053018 -1972.4713 0 292809 -1972.4713 -1972.4713 -0.20227778 0.058068052 -0.36771437 -0.29718703 -1972.4713 0 Loop time of 0.063843 on 1 procs for 18 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 = -1972.47062544 -1972.47126746 -1972.47126746 Force two-norm initial, final = 5.12522 0.000512337 Force max component initial, final = 3.7754 0.000318705 Final line search alpha, max atom move = 1 0.000318705 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056002 | 0.056002 | 0.056002 | 0.0 | 87.72 Neigh | 0.0027738 | 0.0027738 | 0.0027738 | 0.0 | 4.34 Comm | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 2.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Other | | 0.003693 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292809 -1972.0279 -1972.0279 2399.2242 -4347.6348 4525.8749 7019.4325 -1972.0279 0 292900 -1972.0431 -1972.0431 18.867059 -211.8992 -10.455568 278.95594 -1972.0431 0 293000 -1972.0432 -1972.0432 12.932766 15.080113 -11.946509 35.664695 -1972.0432 0 293100 -1972.0432 -1972.0432 -4.4169486 -5.3089291 -4.1151815 -3.8267353 -1972.0432 0 293200 -1972.0432 -1972.0432 -0.14086486 0.18286833 0.14756175 -0.75302465 -1972.0432 0 293300 -1972.0432 -1972.0432 0.071981371 0.01035113 0.3827145 -0.17712151 -1972.0432 0 293400 -1972.0432 -1972.0432 0.2519557 -0.27761343 0.59821934 0.43526118 -1972.0432 0 293500 -1972.0432 -1972.0432 0.0046137067 -0.059450507 0.053240358 0.02005127 -1972.0432 0 293600 -1972.0432 -1972.0432 -0.0018610236 -0.0018162365 -0.0016426777 -0.0021241566 -1972.0432 0 293700 -1972.0432 -1972.0432 0.00055274236 0.00072985806 0.00080034311 0.00012802591 -1972.0432 0 293800 -1972.0432 -1972.0432 7.6218455e-06 7.1663554e-06 -5.2430272e-05 6.8129453e-05 -1972.0432 0 293900 -1972.0432 -1972.0432 1.2429349e-07 3.8588879e-06 7.1650614e-07 -4.2025136e-06 -1972.0432 0 293972 -1972.0432 -1972.0432 2.1179289e-08 4.7436607e-08 3.5135339e-08 -1.903408e-08 -1972.0432 0 Loop time of 4.22764 on 1 procs for 1163 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 = -1972.02792344 -1972.04323897 -1972.04323897 Force two-norm initial, final = 8.41696 7.56732e-11 Force max component initial, final = 6.08493 4.11357e-11 Final line search alpha, max atom move = 1 4.11357e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3197 | 3.3197 | 3.3197 | 0.0 | 78.52 Neigh | 0.3309 | 0.3309 | 0.3309 | 0.0 | 7.83 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 2.83 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.017528 | 0.017528 | 0.017528 | 0.0 | 0.41 Other | | 0.4398 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 Neighbor list builds = 144 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 : 293972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293972 -1971.3101 -1971.3101 4276.1792 878.92858 87.131147 11862.478 -1971.3101 0 294000 -1971.3448 -1971.3448 -1323.5498 -1148.8448 -2714.2818 -107.52271 -1971.3448 0 294100 -1971.3479 -1971.3479 -285.97565 -290.6256 -338.79449 -228.50686 -1971.3479 0 294200 -1971.348 -1971.348 7.7393497 -8.1498103 18.338777 13.029083 -1971.348 0 294300 -1971.348 -1971.348 0.40051756 39.180984 -12.931564 -25.047867 -1971.348 0 294400 -1971.348 -1971.348 0.25547266 0.50827842 -0.00038190082 0.25852145 -1971.348 0 294500 -1971.348 -1971.348 -0.12259819 -0.028743738 -0.085997641 -0.2530532 -1971.348 0 294600 -1971.348 -1971.348 -0.0029063635 -0.012251716 0.063873113 -0.060340488 -1971.348 0 294700 -1971.348 -1971.348 0.015015741 0.026600595 -0.0086529173 0.027099544 -1971.348 0 294800 -1971.348 -1971.348 8.3626507e-06 4.5921746e-05 5.5104336e-06 -2.6344228e-05 -1971.348 0 294900 -1971.348 -1971.348 1.2487338e-06 3.7948703e-06 -9.1703935e-07 8.683705e-07 -1971.348 0 295000 -1971.348 -1971.348 3.7640003e-07 7.4000208e-08 7.0117814e-07 3.5402175e-07 -1971.348 0 295020 -1971.348 -1971.348 -2.3029134e-08 -1.0230174e-07 7.4859655e-09 2.5728371e-08 -1971.348 0 Loop time of 3.89871 on 1 procs for 1048 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 = -1971.31006112 -1971.348038 -1971.348038 Force two-norm initial, final = 10.8383 1.1739e-10 Force max component initial, final = 10.2846 8.87169e-11 Final line search alpha, max atom move = 1 8.87169e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9098 | 2.9098 | 2.9098 | 0.0 | 74.64 Neigh | 0.3999 | 0.3999 | 0.3999 | 0.0 | 10.26 Comm | 0.18164 | 0.18164 | 0.18164 | 0.0 | 4.66 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.01729 | 0.01729 | 0.01729 | 0.0 | 0.44 Other | | 0.3898 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 Neighbor list builds = 176 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 : 295020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295020 -1970.4992 -1970.4992 4834.6093 -3597.7518 4132.844 13968.736 -1970.4992 0 295100 -1970.5507 -1970.5507 273.76728 453.7925 721.10484 -353.59549 -1970.5507 0 295200 -1970.5517 -1970.5517 32.832208 129.13753 68.699958 -99.340861 -1970.5517 0 295300 -1970.5518 -1970.5518 -0.70063097 0.52637403 4.2453736 -6.8736405 -1970.5518 0 295400 -1970.5518 -1970.5518 -1.5159011 -3.3131135 0.39494067 -1.6295304 -1970.5518 0 295500 -1970.5518 -1970.5518 -0.58137611 -0.67753319 -0.22934008 -0.83725507 -1970.5518 0 295600 -1970.5518 -1970.5518 -0.69766808 -0.50559968 -0.58823215 -0.99917241 -1970.5518 0 295700 -1970.5518 -1970.5518 -0.63651154 -0.80107089 0.28084557 -1.3893093 -1970.5518 0 295800 -1970.5518 -1970.5518 -0.63616112 -0.85518833 -0.4572584 -0.59603664 -1970.5518 0 295900 -1970.5518 -1970.5518 -0.059816637 0.19369311 -0.030537356 -0.34260567 -1970.5518 0 296000 -1970.5518 -1970.5518 0.025980389 0.021773051 0.024837363 0.031330753 -1970.5518 0 296100 -1970.5518 -1970.5518 -0.0040236109 -0.00018080051 -0.0055134685 -0.0063765638 -1970.5518 0 296200 -1970.5518 -1970.5518 -0.00028062732 -6.1984926e-05 -0.00038598126 -0.00039391577 -1970.5518 0 296300 -1970.5518 -1970.5518 -4.0981055e-05 -6.055464e-05 3.1734885e-05 -9.4123409e-05 -1970.5518 0 296400 -1970.5518 -1970.5518 -7.5952863e-07 -1.1430859e-06 -5.175425e-07 -6.1795747e-07 -1970.5518 0 296500 -1970.5518 -1970.5518 3.749038e-08 5.2624507e-09 3.496022e-08 7.224847e-08 -1970.5518 0 296509 -1970.5518 -1970.5518 -2.1383821e-08 -1.9284012e-08 1.2597163e-09 -4.6127167e-08 -1970.5518 0 Loop time of 5.49438 on 1 procs for 1489 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 = -1970.49915532 -1970.55179989 -1970.55179989 Force two-norm initial, final = 13.5924 5.47919e-11 Force max component initial, final = 12.1136 3.99986e-11 Final line search alpha, max atom move = 1 3.99986e-11 Iterations, force evaluations = 1489 2978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1102 | 4.1102 | 4.1102 | 0.0 | 74.81 Neigh | 0.51221 | 0.51221 | 0.51221 | 0.0 | 9.32 Comm | 0.24679 | 0.24679 | 0.24679 | 0.0 | 4.49 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.01 Modify | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 0.03 Other | | 0.6229 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 296509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296509 -1969.6267 -1969.6267 5274.4128 -3229.8145 3846.9003 15206.153 -1969.6267 0 296600 -1969.6877 -1969.6877 -57.086595 756.27282 -945.4926 17.960001 -1969.6877 0 296700 -1969.6883 -1969.6883 -0.85811355 -14.898342 4.8891304 7.4348708 -1969.6883 0 296800 -1969.6883 -1969.6883 -4.8564248 -3.302123 -0.48608884 -10.781063 -1969.6883 0 296900 -1969.6883 -1969.6883 -5.9336875 -7.3512537 -19.866177 9.4163679 -1969.6883 0 297000 -1969.6883 -1969.6883 0.053516516 0.25208759 0.020211921 -0.11174996 -1969.6883 0 297100 -1969.6883 -1969.6883 -0.0086782104 -0.014924361 -0.036837616 0.025727346 -1969.6883 0 297141 -1969.6883 -1969.6883 0.030845573 -0.0052978339 0.046804091 0.051030463 -1969.6883 0 Loop time of 2.50738 on 1 procs for 632 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.62667611 -1969.68831101 -1969.68831101 Force two-norm initial, final = 14.5391 6.38014e-05 Force max component initial, final = 13.1904 4.42633e-05 Final line search alpha, max atom move = 1 4.42633e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7001 | 1.7001 | 1.7001 | 0.0 | 67.81 Neigh | 0.42711 | 0.42711 | 0.42711 | 0.0 | 17.03 Comm | 0.16535 | 0.16535 | 0.16535 | 0.0 | 6.59 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.03 Other | | 0.2139 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 191 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 : 297141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297141 -1968.8083 -1968.8083 5094.8318 -2817.6923 3340.3498 14761.838 -1968.8083 0 297200 -1968.8635 -1968.8635 -331.30498 -569.85916 139.86198 -563.91775 -1968.8635 0 297300 -1968.8649 -1968.8649 -3.8755857 -0.95691665 -14.102645 3.4328041 -1968.8649 0 297400 -1968.8649 -1968.8649 -14.199063 -16.827506 9.2362105 -35.005894 -1968.8649 0 297500 -1968.8649 -1968.8649 -2.3855133 -2.438717 -1.9228272 -2.7949958 -1968.8649 0 297600 -1968.8649 -1968.8649 -0.489543 -1.6932832 1.0204357 -0.79578148 -1968.8649 0 297700 -1968.8649 -1968.8649 0.0026359964 0.025567332 0.022815408 -0.04047475 -1968.8649 0 297800 -1968.8649 -1968.8649 0.00016877992 0.00050157394 1.6895832e-05 -1.213002e-05 -1968.8649 0 297900 -1968.8649 -1968.8649 4.4083094e-05 5.0748021e-05 4.1451977e-05 4.0049284e-05 -1968.8649 0 297957 -1968.8649 -1968.8649 -1.6993944e-07 -4.5756978e-07 1.4605725e-07 -1.9830579e-07 -1968.8649 0 Loop time of 3.10885 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 = -1968.80830671 -1968.86494949 -1968.86494949 Force two-norm initial, final = 13.9743 4.52994e-10 Force max component initial, final = 12.809 3.97202e-10 Final line search alpha, max atom move = 1 3.97202e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.27 | 2.27 | 2.27 | 0.0 | 73.02 Neigh | 0.40065 | 0.40065 | 0.40065 | 0.0 | 12.89 Comm | 0.087819 | 0.087819 | 0.087819 | 0.0 | 2.82 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.03 Other | | 0.3492 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 297957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297957 -1968.1016 -1968.1016 4431.1822 -2318.421 2705.6494 12906.318 -1968.1016 0 298000 -1968.1426 -1968.1426 -82.890293 -117.52043 82.660142 -213.81059 -1968.1426 0 298100 -1968.1449 -1968.1449 -95.189663 -116.59185 -242.78398 73.806841 -1968.1449 0 298200 -1968.145 -1968.145 20.930656 50.37443 -2.5290964 14.946633 -1968.145 0 298300 -1968.145 -1968.145 1.416542 2.3766907 0.69664208 1.1762934 -1968.145 0 298400 -1968.145 -1968.145 -0.15400086 -0.16456375 0.25784115 -0.55527997 -1968.145 0 298500 -1968.145 -1968.145 -0.25401574 -0.14049102 -0.36847183 -0.25308436 -1968.145 0 298600 -1968.145 -1968.145 7.6660829e-05 0.00083270362 -0.00064551955 4.279842e-05 -1968.145 0 298700 -1968.145 -1968.145 -8.9715742e-06 1.6310054e-06 -1.2713816e-05 -1.5831912e-05 -1968.145 0 298800 -1968.145 -1968.145 -5.7032269e-08 4.7737568e-07 -5.9985677e-07 -4.8615713e-08 -1968.145 0 298884 -1968.145 -1968.145 -8.8234171e-08 -3.2031018e-08 -1.9863689e-07 -3.4034604e-08 -1968.145 0 Loop time of 3.35734 on 1 procs for 927 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.10156049 -1968.14504369 -1968.14504369 Force two-norm initial, final = 12.1591 1.78722e-10 Force max component initial, final = 11.2024 1.72452e-10 Final line search alpha, max atom move = 1 1.72452e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4293 | 2.4293 | 2.4293 | 0.0 | 72.36 Neigh | 0.5166 | 0.5166 | 0.5166 | 0.0 | 15.39 Comm | 0.092212 | 0.092212 | 0.092212 | 0.0 | 2.75 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.03 Other | | 0.3179 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 298884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298884 -1967.535 -1967.535 3642.748 -1734.6432 2134.5792 10528.308 -1967.535 0 298900 -1967.559 -1967.559 -675.12666 72.716189 -933.93383 -1164.1623 -1967.559 0 299000 -1967.5637 -1967.5637 -30.607618 -105.3849 72.087322 -58.525273 -1967.5637 0 299100 -1967.5637 -1967.5637 3.924075 3.6703962 3.9687379 4.133091 -1967.5637 0 299200 -1967.5637 -1967.5637 -2.2172199 -1.4820843 -2.7704348 -2.3991407 -1967.5637 0 299300 -1967.5637 -1967.5637 -0.21364457 -0.00018628632 -0.083365658 -0.55738178 -1967.5637 0 299400 -1967.5637 -1967.5637 -0.11776759 -0.40105968 -0.060307859 0.10806478 -1967.5637 0 299500 -1967.5637 -1967.5637 0.32119997 0.29368692 1.3695674 -0.69965442 -1967.5637 0 299600 -1967.5637 -1967.5637 -0.00060367448 -0.00047543328 -0.00053703503 -0.00079855512 -1967.5637 0 299700 -1967.5637 -1967.5637 -4.4510972e-05 -4.8569652e-05 -4.5621397e-05 -3.9341868e-05 -1967.5637 0 299719 -1967.5637 -1967.5637 -1.1731975e-07 -2.1532188e-07 -1.7752169e-07 4.0884327e-08 -1967.5637 0 Loop time of 2.78447 on 1 procs for 835 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 = -1967.53496474 -1967.56372682 -1967.56372682 Force two-norm initial, final = 9.87553 4.15628e-10 Force max component initial, final = 9.14081 1.86997e-10 Final line search alpha, max atom move = 1 1.86997e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9822 | 1.9822 | 1.9822 | 0.0 | 71.19 Neigh | 0.38558 | 0.38558 | 0.38558 | 0.0 | 13.85 Comm | 0.13203 | 0.13203 | 0.13203 | 0.0 | 4.74 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.03 Other | | 0.2834 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 299719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299719 -1967.1228 -1967.1228 2684.2585 -1269.0252 1574.2179 7747.5829 -1967.1228 0 299800 -1967.1381 -1967.1381 44.819254 17.333503 20.181541 96.942718 -1967.1381 0 299900 -1967.1384 -1967.1384 -15.607399 -54.042058 52.222675 -45.002814 -1967.1384 0 300000 -1967.1384 -1967.1384 -1.2123272 -1.6543128 -1.200039 -0.78262996 -1967.1384 0 300100 -1967.1384 -1967.1384 0.082049738 -0.33202996 0.19494185 0.38323733 -1967.1384 0 300200 -1967.1384 -1967.1384 0.011445446 0.051900236 0.019264647 -0.036828545 -1967.1384 0 300300 -1967.1384 -1967.1384 0.077386887 -0.067390225 0.19867203 0.10087886 -1967.1384 0 300400 -1967.1384 -1967.1384 0.0053007113 -0.002923535 -0.0039209854 0.022746654 -1967.1384 0 300500 -1967.1384 -1967.1384 -7.6193704e-06 2.4373194e-05 -1.2323899e-05 -3.4907406e-05 -1967.1384 0 300600 -1967.1384 -1967.1384 -1.5817538e-06 -2.0891021e-07 -2.1647051e-06 -2.3716461e-06 -1967.1384 0 300628 -1967.1384 -1967.1384 1.3715685e-07 1.5251165e-07 1.8783421e-07 7.1124684e-08 -1967.1384 0 Loop time of 3.37319 on 1 procs for 909 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 = -1967.12279489 -1967.13836582 -1967.13836582 Force two-norm initial, final = 7.26118 3.02927e-10 Force max component initial, final = 6.7281 1.63143e-10 Final line search alpha, max atom move = 1 1.63143e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5925 | 2.5925 | 2.5925 | 0.0 | 76.86 Neigh | 0.32681 | 0.32681 | 0.32681 | 0.0 | 9.69 Comm | 0.19663 | 0.19663 | 0.19663 | 0.0 | 5.83 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.03 Other | | 0.2559 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 172 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 : 300628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300628 -1966.871 -1966.871 1608.6477 -770.14152 890.51199 4705.5725 -1966.871 0 300700 -1966.8767 -1966.8767 -159.41799 244.54707 -428.96372 -293.83732 -1966.8767 0 300800 -1966.8769 -1966.8769 -5.7300053 -2.1352212 -5.5304409 -9.5243538 -1966.8769 0 300900 -1966.8769 -1966.8769 -2.6197465 -0.62209285 0.41567995 -7.6528266 -1966.8769 0 301000 -1966.8769 -1966.8769 0.31132708 0.35684829 0.75559686 -0.17846392 -1966.8769 0 301100 -1966.8769 -1966.8769 0.0093445405 -0.0096081732 0.030557603 0.0070841916 -1966.8769 0 301200 -1966.8769 -1966.8769 0.040009737 0.03942155 0.10175878 -0.021151124 -1966.8769 0 301300 -1966.8769 -1966.8769 0.0052010596 0.009744637 0.010924654 -0.0050661126 -1966.8769 0 301400 -1966.8769 -1966.8769 1.3232811e-05 4.8945392e-05 4.5814803e-05 -5.5061762e-05 -1966.8769 0 301500 -1966.8769 -1966.8769 1.331078e-07 7.979062e-08 4.1834153e-07 -9.8808735e-08 -1966.8769 0 Loop time of 3.16199 on 1 procs for 872 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 = -1966.8709914 -1966.87687927 -1966.87687927 Force two-norm initial, final = 4.40199 3.85613e-10 Force max component initial, final = 4.08709 3.63391e-10 Final line search alpha, max atom move = 1 3.63391e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4479 | 2.4479 | 2.4479 | 0.0 | 77.42 Neigh | 0.33491 | 0.33491 | 0.33491 | 0.0 | 10.59 Comm | 0.059979 | 0.059979 | 0.059979 | 0.0 | 1.90 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.03 Other | | 0.3179 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 122 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 : 301500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301500 -1966.7812 -1966.7812 566.542 -334.36298 323.14338 1710.8456 -1966.7812 0 301600 -1966.782 -1966.782 -6.6087464 -2.4586401 -2.3490954 -15.018504 -1966.782 0 301700 -1966.782 -1966.782 -2.1938521 -3.7961264 -1.7068582 -1.0785718 -1966.782 0 301800 -1966.782 -1966.782 -0.10977346 -0.14019307 -0.11518854 -0.073938768 -1966.782 0 301900 -1966.782 -1966.782 -0.0020757153 -0.0020224588 -0.002146575 -0.002058112 -1966.782 0 302000 -1966.782 -1966.782 2.7421373e-07 -4.4613398e-06 7.3625832e-08 5.2103552e-06 -1966.782 0 302063 -1966.782 -1966.782 2.4628198e-07 5.6759509e-07 3.3959224e-07 -1.6834139e-07 -1966.782 0 Loop time of 2.11014 on 1 procs for 563 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 = -1966.78115978 -1966.78195404 -1966.78195404 Force two-norm initial, final = 1.60857 5.94154e-10 Force max component initial, final = 1.48614 4.93067e-10 Final line search alpha, max atom move = 1 4.93067e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5386 | 1.5386 | 1.5386 | 0.0 | 72.91 Neigh | 0.24938 | 0.24938 | 0.24938 | 0.0 | 11.82 Comm | 0.10846 | 0.10846 | 0.10846 | 0.0 | 5.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.03 Other | | 0.2129 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 100 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 : 302063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302063 -1966.8529 -1966.8529 -474.91398 137.67359 -252.3703 -1310.0452 -1966.8529 0 302100 -1966.8533 -1966.8533 114.13035 164.43388 85.681484 92.27569 -1966.8533 0 302200 -1966.8534 -1966.8534 8.8369742 0.33893815 7.5073144 18.66467 -1966.8534 0 302300 -1966.8534 -1966.8534 0.25197946 0.90491097 -0.64524516 0.49627258 -1966.8534 0 302400 -1966.8534 -1966.8534 0.25841309 0.35594551 0.16264624 0.25664753 -1966.8534 0 302458 -1966.8534 -1966.8534 -0.0033697335 -0.023803413 -0.090472959 0.10416717 -1966.8534 0 Loop time of 1.52763 on 1 procs for 395 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 = -1966.8529254 -1966.85335487 -1966.85335487 Force two-norm initial, final = 1.21135 0.000129373 Force max component initial, final = 1.13802 9.04889e-05 Final line search alpha, max atom move = 1 9.04889e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1547 | 1.1547 | 1.1547 | 0.0 | 75.59 Neigh | 0.13233 | 0.13233 | 0.13233 | 0.0 | 8.66 Comm | 0.044441 | 0.044441 | 0.044441 | 0.0 | 2.91 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.03 Other | | 0.1955 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 302458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302458 -1967.0868 -1967.0868 -1340.4573 806.87938 -769.53114 -4058.7203 -1967.0868 0 302500 -1967.0911 -1967.0911 215.76062 -333.50955 898.30247 82.488946 -1967.0911 0 302600 -1967.0914 -1967.0914 -4.3279607 -13.596139 7.9364125 -7.3241552 -1967.0914 0 302700 -1967.0914 -1967.0914 1.5204285 5.0803526 -1.0190653 0.49999819 -1967.0914 0 302800 -1967.0914 -1967.0914 -0.76004136 2.3593985 -4.5807184 -0.058804235 -1967.0914 0 302900 -1967.0914 -1967.0914 -0.022835926 3.0944806 1.1503817 -4.3133702 -1967.0914 0 303000 -1967.0914 -1967.0914 0.34690536 0.41328328 0.23060852 0.39682427 -1967.0914 0 303035 -1967.0914 -1967.0914 -0.0088241509 0.0094315513 0.0034097839 -0.039313788 -1967.0914 0 Loop time of 2.20656 on 1 procs for 577 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 = -1967.08678106 -1967.09138931 -1967.09138931 Force two-norm initial, final = 3.81706 4.73521e-05 Force max component initial, final = 3.52565 3.41506e-05 Final line search alpha, max atom move = 1 3.41506e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5592 | 1.5592 | 1.5592 | 0.0 | 70.66 Neigh | 0.27108 | 0.27108 | 0.27108 | 0.0 | 12.29 Comm | 0.127 | 0.127 | 0.127 | 0.0 | 5.76 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.2483 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 303035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303035 -1967.4814 -1967.4814 -2215.6321 1232.9494 -1192.0239 -6687.8219 -1967.4814 0 303100 -1967.4939 -1967.4939 243.92156 299.94061 84.392825 347.43125 -1967.4939 0 303200 -1967.4943 -1967.4943 3.7366275 2.3450074 5.7385889 3.1262863 -1967.4943 0 303300 -1967.4943 -1967.4943 -6.7399854 1.1269542 -27.632728 6.285818 -1967.4943 0 303400 -1967.4943 -1967.4943 -0.49494927 -4.0866263 1.462815 1.1389636 -1967.4943 0 303500 -1967.4943 -1967.4943 -0.30886143 -0.48490141 -0.55850615 0.11682327 -1967.4943 0 303600 -1967.4943 -1967.4943 0.00031401825 -0.0038139706 0.0010492294 0.003706796 -1967.4943 0 303700 -1967.4943 -1967.4943 1.4309474e-05 1.0220879e-05 2.395616e-05 8.7513818e-06 -1967.4943 0 303793 -1967.4943 -1967.4943 5.0997878e-08 -6.232369e-08 -5.7159766e-08 2.7247709e-07 -1967.4943 0 Loop time of 2.83954 on 1 procs for 758 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 = -1967.48139336 -1967.49429718 -1967.49429718 Force two-norm initial, final = 6.26927 3.94311e-10 Force max component initial, final = 5.8089 2.36672e-10 Final line search alpha, max atom move = 1 2.36672e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0664 | 2.0664 | 2.0664 | 0.0 | 72.77 Neigh | 0.33421 | 0.33421 | 0.33421 | 0.0 | 11.77 Comm | 0.10564 | 0.10564 | 0.10564 | 0.0 | 3.72 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.03 Other | | 0.3322 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 303793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303793 -1968.0297 -1968.0297 -3143.2838 1571.8283 -1824.303 -9177.3766 -1968.0297 0 303800 -1968.0468 -1968.0468 -265.91872 -731.04704 12.267939 -78.977055 -1968.0468 0 303900 -1968.0545 -1968.0545 -149.68694 -280.31632 -219.3731 50.628609 -1968.0545 0 304000 -1968.0546 -1968.0546 3.4975914 -21.238071 29.583513 2.1473326 -1968.0546 0 304100 -1968.0546 -1968.0546 -0.63177958 -9.1245758 8.5310954 -1.3018583 -1968.0546 0 304200 -1968.0546 -1968.0546 0.92457982 1.4105332 -0.31465119 1.6778575 -1968.0546 0 304203 -1968.0546 -1968.0546 0.61309048 0.69228436 1.1665977 -0.019610636 -1968.0546 0 Loop time of 1.67636 on 1 procs for 410 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 = -1968.02974025 -1968.05459411 -1968.05459411 Force two-norm initial, final = 8.61453 0.00126175 Force max component initial, final = 7.97005 0.00101293 Final line search alpha, max atom move = 1 0.00101293 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1096 | 1.1096 | 1.1096 | 0.0 | 66.19 Neigh | 0.35974 | 0.35974 | 0.35974 | 0.0 | 21.46 Comm | 0.065464 | 0.065464 | 0.065464 | 0.0 | 3.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.03 Other | | 0.141 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 304203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304203 -1968.7181 -1968.7181 -3860.0767 1968.7787 -2338.397 -11210.612 -1968.7181 0 304300 -1968.7558 -1968.7558 -29.904897 241.83359 -329.13697 -2.4113057 -1968.7558 0 304400 -1968.7563 -1968.7563 -31.840374 -0.80403282 -35.85181 -58.865278 -1968.7563 0 304500 -1968.7563 -1968.7563 1.5971542 1.4217765 1.8787814 1.4909047 -1968.7563 0 304600 -1968.7563 -1968.7563 -2.3520273 -3.3462319 -3.0657814 -0.64406865 -1968.7563 0 304700 -1968.7563 -1968.7563 -0.10345147 -0.30468131 -0.15436238 0.14868928 -1968.7563 0 304800 -1968.7563 -1968.7563 -0.0020163278 -0.0034204675 0.0089975145 -0.01162603 -1968.7563 0 304871 -1968.7563 -1968.7563 0.00066885592 0.00057558611 -0.00023368338 0.001664665 -1968.7563 0 Loop time of 2.72983 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 = -1968.71812963 -1968.75631923 -1968.75631923 Force two-norm initial, final = 10.556 2.03315e-06 Force max component initial, final = 9.73366 1.44539e-06 Final line search alpha, max atom move = 1 1.44539e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.883 | 1.883 | 1.883 | 0.0 | 68.98 Neigh | 0.41812 | 0.41812 | 0.41812 | 0.0 | 15.32 Comm | 0.16973 | 0.16973 | 0.16973 | 0.0 | 6.22 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.03 Other | | 0.2579 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 304871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304871 -1969.5191 -1969.5191 -4440.9171 2375.5696 -2864.0201 -12834.301 -1969.5191 0 304900 -1969.5652 -1969.5652 -184.25953 -556.54697 89.218922 -85.450551 -1969.5652 0 305000 -1969.5695 -1969.5695 66.029301 -156.65815 11.24374 343.50232 -1969.5695 0 305100 -1969.5695 -1969.5695 -2.3029602 -4.421177 -3.0502594 0.56255581 -1969.5695 0 305200 -1969.5695 -1969.5695 -3.3435702 -4.6934293 -5.3572955 0.020014262 -1969.5695 0 305300 -1969.5695 -1969.5695 5.8923926 2.9570231 5.3228119 9.3973427 -1969.5695 0 305400 -1969.5695 -1969.5695 0.37229411 0.26160557 0.53105531 0.32422145 -1969.5695 0 305500 -1969.5695 -1969.5695 0.00145422 0.07051794 -0.031878523 -0.034276757 -1969.5695 0 305600 -1969.5695 -1969.5695 -0.025711298 0.26201126 -0.46399833 0.12485318 -1969.5695 0 305635 -1969.5695 -1969.5695 0.002284073 0.0021937296 0.0023913446 0.0022671449 -1969.5695 0 Loop time of 2.98256 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 = -1969.51907304 -1969.5695252 -1969.5695252 Force two-norm initial, final = 12.1319 4.48172e-06 Force max component initial, final = 11.1404 2.07522e-06 Final line search alpha, max atom move = 1 2.07522e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2426 | 2.2426 | 2.2426 | 0.0 | 75.19 Neigh | 0.43848 | 0.43848 | 0.43848 | 0.0 | 14.70 Comm | 0.089641 | 0.089641 | 0.089641 | 0.0 | 3.01 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.03 Other | | 0.2107 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 194 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 : 305635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305635 -1970.3794 -1970.3794 -4680.9735 2814.2426 -3295.8323 -13561.331 -1970.3794 0 305700 -1970.4349 -1970.4349 147.17408 422.7524 269.06377 -250.29391 -1970.4349 0 305800 -1970.436 -1970.436 -23.833663 -24.152704 -45.727441 -1.6208441 -1970.436 0 305900 -1970.436 -1970.436 -12.279883 -5.8926477 -0.8039207 -30.143082 -1970.436 0 306000 -1970.436 -1970.436 0.90061057 0.27077407 1.4971974 0.93386026 -1970.436 0 306100 -1970.436 -1970.436 -0.037707531 -0.014037973 -0.040257639 -0.05882698 -1970.436 0 306200 -1970.436 -1970.436 -0.001447677 -0.0018305664 -0.0022937125 -0.00021875202 -1970.436 0 306300 -1970.436 -1970.436 -1.1730154e-05 -2.7166365e-05 2.9880764e-05 -3.7904861e-05 -1970.436 0 306400 -1970.436 -1970.436 3.5808229e-07 2.3913731e-07 1.1642428e-07 7.1868529e-07 -1970.436 0 306472 -1970.436 -1970.436 -4.9399455e-09 3.3744394e-08 -4.7918713e-08 -6.4551728e-10 -1970.436 0 Loop time of 3.25305 on 1 procs for 837 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 = -1970.37939224 -1970.43600101 -1970.43600101 Force two-norm initial, final = 12.9133 5.71266e-11 Force max component initial, final = 11.7679 4.15721e-11 Final line search alpha, max atom move = 1 4.15721e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2867 | 2.2867 | 2.2867 | 0.0 | 70.30 Neigh | 0.52337 | 0.52337 | 0.52337 | 0.0 | 16.09 Comm | 0.11864 | 0.11864 | 0.11864 | 0.0 | 3.65 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.03 Other | | 0.3231 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 306472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306472 -1971.2043 -1971.2043 -4368.2943 3215.8639 -3604.4197 -12716.327 -1971.2043 0 306500 -1971.2507 -1971.2507 142.77985 -71.145446 283.73973 215.74526 -1971.2507 0 306600 -1971.2549 -1971.2549 30.831413 167.0302 21.949321 -96.485282 -1971.2549 0 306700 -1971.2551 -1971.2551 140.64751 72.199358 168.93185 180.81132 -1971.2551 0 306800 -1971.2551 -1971.2551 5.2568108 -12.910725 21.882624 6.7985337 -1971.2551 0 306900 -1971.2551 -1971.2551 0.42331115 -0.1959197 -0.059845759 1.5256989 -1971.2551 0 307000 -1971.2551 -1971.2551 -0.91047456 -1.1466592 -1.3811001 -0.20366434 -1971.2551 0 307100 -1971.2551 -1971.2551 -0.016575721 0.12959184 -0.062384914 -0.11693409 -1971.2551 0 307200 -1971.2551 -1971.2551 -0.003081965 -0.019397292 0.10489341 -0.094742008 -1971.2551 0 307300 -1971.2551 -1971.2551 0.0026367766 0.0026932899 0.0019037124 0.0033133275 -1971.2551 0 307400 -1971.2551 -1971.2551 4.7344867e-08 1.8661222e-07 -1.4016311e-07 9.558549e-08 -1971.2551 0 307442 -1971.2551 -1971.2551 3.6453448e-08 1.4927474e-08 7.6327721e-08 1.810515e-08 -1971.2551 0 Loop time of 3.80723 on 1 procs for 970 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 = -1971.20426639 -1971.25509078 -1971.25509078 Force two-norm initial, final = 12.325 9.16191e-11 Force max component initial, final = 11.0312 6.62013e-11 Final line search alpha, max atom move = 1 6.62013e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7124 | 2.7124 | 2.7124 | 0.0 | 71.24 Neigh | 0.59131 | 0.59131 | 0.59131 | 0.0 | 15.53 Comm | 0.13903 | 0.13903 | 0.13903 | 0.0 | 3.65 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.017318 | 0.017318 | 0.017318 | 0.0 | 0.45 Other | | 0.3469 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 234 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 : 307442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307442 -1971.8504 -1971.8504 -3365.4481 3444.079 -3753.3721 -9787.0513 -1971.8504 0 307500 -1971.8794 -1971.8794 -65.891063 871.97147 -1202.9543 133.30963 -1971.8794 0 307600 -1971.8806 -1971.8806 16.434564 -124.99314 117.51124 56.785594 -1971.8806 0 307700 -1971.8806 -1971.8806 -15.809008 -2.961502 -25.752148 -18.713375 -1971.8806 0 307800 -1971.8806 -1971.8806 -4.9479826 -2.2634597 -6.849642 -5.7308463 -1971.8806 0 307900 -1971.8806 -1971.8806 -4.3218676 -4.6039768 -13.156092 4.794466 -1971.8806 0 308000 -1971.8806 -1971.8806 0.21627808 0.42792971 -0.049066207 0.26997074 -1971.8806 0 308100 -1971.8806 -1971.8806 0.11099319 0.17413311 -0.024368079 0.18321453 -1971.8806 0 308200 -1971.8806 -1971.8806 0.0062817919 0.0082293206 0.038402589 -0.027786534 -1971.8806 0 308300 -1971.8806 -1971.8806 -6.5801488e-06 -8.6594036e-05 0.00021333471 -0.00014648112 -1971.8806 0 308400 -1971.8806 -1971.8806 -1.8899652e-06 -1.7354532e-06 -3.4439539e-06 -4.9048859e-07 -1971.8806 0 308500 -1971.8806 -1971.8806 -2.401038e-08 -6.9151142e-08 9.1133191e-09 -1.1993317e-08 -1971.8806 0 308544 -1971.8806 -1971.8806 -7.4902886e-09 -1.892344e-09 -1.0640788e-08 -9.9377335e-09 -1971.8806 0 Loop time of 4.19812 on 1 procs for 1102 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 = -1971.85038904 -1971.88060792 -1971.88060792 Force two-norm initial, final = 9.95919 2.14569e-11 Force max component initial, final = 8.48766 9.22738e-12 Final line search alpha, max atom move = 1 9.22738e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0822 | 3.0822 | 3.0822 | 0.0 | 73.42 Neigh | 0.50077 | 0.50077 | 0.50077 | 0.0 | 11.93 Comm | 0.16834 | 0.16834 | 0.16834 | 0.0 | 4.01 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.03 Other | | 0.4452 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 308544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308544 -1972.1332 -1972.1332 -1373.4232 3641.0346 -3539.7179 -4221.5863 -1972.1332 0 308600 -1972.139 -1972.139 31.518965 -9.7192931 71.325753 32.950435 -1972.139 0 308700 -1972.1392 -1972.1392 46.022986 23.356952 27.428304 87.283701 -1972.1392 0 308800 -1972.1392 -1972.1392 -1.3660128 -0.56372752 -3.056746 -0.47756481 -1972.1392 0 308900 -1972.1392 -1972.1392 0.20467984 1.2038307 2.052834 -2.6426252 -1972.1392 0 309000 -1972.1392 -1972.1392 0.70368045 0.15958478 1.1324024 0.8190542 -1972.1392 0 309100 -1972.1392 -1972.1392 0.013431021 0.038449122 -0.0087015569 0.010545498 -1972.1392 0 309200 -1972.1392 -1972.1392 0.00041177423 0.00054026069 0.00044337274 0.00025168924 -1972.1392 0 309300 -1972.1392 -1972.1392 1.7030891e-05 2.8704488e-05 5.4216508e-06 1.6966534e-05 -1972.1392 0 309326 -1972.1392 -1972.1392 -1.6897193e-08 -2.1750398e-08 -2.0495686e-08 -8.4454951e-09 -1972.1392 0 Loop time of 2.91933 on 1 procs for 782 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 = -1972.13320276 -1972.13917816 -1972.13917816 Force two-norm initial, final = 5.85019 7.77677e-11 Force max component initial, final = 3.66033 1.93179e-11 Final line search alpha, max atom move = 1 1.93179e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1585 | 2.1585 | 2.1585 | 0.0 | 73.94 Neigh | 0.29736 | 0.29736 | 0.29736 | 0.0 | 10.19 Comm | 0.11542 | 0.11542 | 0.11542 | 0.0 | 3.95 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.03 Other | | 0.3469 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 134 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 : 309326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309326 -1971.894 -1971.894 1440.8496 3527.5428 -2960.9609 3755.9669 -1971.894 0 309400 -1971.8984 -1971.8984 -2.7623112 48.050246 -58.886617 2.549438 -1971.8984 0 309500 -1971.8984 -1971.8984 -1.5283641 -1.6341375 -1.147598 -1.8033566 -1971.8984 0 309600 -1971.8984 -1971.8984 -0.082665885 -0.15015258 0.082067323 -0.17991239 -1971.8984 0 309700 -1971.8984 -1971.8984 0.0023123929 0.012018152 0.0058823024 -0.010963276 -1971.8984 0 309800 -1971.8984 -1971.8984 0.00091553088 0.0014127336 -0.00079605838 0.0021299175 -1971.8984 0 309900 -1971.8984 -1971.8984 0.00016079931 0.00021603969 0.00020144263 6.4915609e-05 -1971.8984 0 310000 -1971.8984 -1971.8984 1.9921637e-07 1.0226421e-06 1.3840494e-06 -1.8090424e-06 -1971.8984 0 310100 -1971.8984 -1971.8984 1.1743981e-07 4.419507e-08 1.4782659e-07 1.6029778e-07 -1971.8984 0 310142 -1971.8984 -1971.8984 -5.0061368e-08 3.3200787e-08 -2.7987215e-08 -1.5539768e-07 -1971.8984 0 Loop time of 2.97292 on 1 procs for 816 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 = -1971.89400647 -1971.89839969 -1971.89839969 Force two-norm initial, final = 5.26202 1.47407e-10 Force max component initial, final = 3.25635 1.34725e-10 Final line search alpha, max atom move = 1 1.34725e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3484 | 2.3484 | 2.3484 | 0.0 | 78.99 Neigh | 0.17837 | 0.17837 | 0.17837 | 0.0 | 6.00 Comm | 0.13996 | 0.13996 | 0.13996 | 0.0 | 4.71 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.03 Other | | 0.305 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 310142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310142 -1971.101 -1971.101 4547.3618 3030.8959 -2097.9627 12709.152 -1971.101 0 310200 -1971.1433 -1971.1433 -147.93354 584.34045 -799.01544 -229.12562 -1971.1433 0 310300 -1971.1453 -1971.1453 6.5231716 3.4936053 82.45655 -66.38064 -1971.1453 0 310400 -1971.1453 -1971.1453 -5.4449165 8.851749 -29.187645 4.001147 -1971.1453 0 310500 -1971.1454 -1971.1454 22.055446 7.9627381 36.069088 22.134512 -1971.1454 0 310600 -1971.1454 -1971.1454 -2.6142228 -5.2101916 -5.7650654 3.1325886 -1971.1454 0 310700 -1971.1454 -1971.1454 -0.20479394 -0.16982465 -0.033013319 -0.41154385 -1971.1454 0 310800 -1971.1454 -1971.1454 -0.0015797872 0.016563455 -0.046807811 0.025504995 -1971.1454 0 310900 -1971.1454 -1971.1454 8.1722031e-05 7.6425058e-05 6.4237373e-05 0.00010450366 -1971.1454 0 311000 -1971.1454 -1971.1454 5.5749843e-07 9.5029321e-07 -7.6038468e-07 1.4825868e-06 -1971.1454 0 311020 -1971.1454 -1971.1454 -1.016845e-07 -7.6319504e-08 -1.1009659e-07 -1.1863741e-07 -1971.1454 0 Loop time of 3.49925 on 1 procs for 878 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 = -1971.10097188 -1971.1453534 -1971.1453534 Force two-norm initial, final = 12.0283 1.66343e-10 Force max component initial, final = 11.0195 1.02858e-10 Final line search alpha, max atom move = 1 1.02858e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5041 | 2.5041 | 2.5041 | 0.0 | 71.56 Neigh | 0.57067 | 0.57067 | 0.57067 | 0.0 | 16.31 Comm | 0.13669 | 0.13669 | 0.13669 | 0.0 | 3.91 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.03 Other | | 0.2865 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 252 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311020 -1969.892 -1969.892 7156.9369 2239.2472 -1226.7888 20458.352 -1969.892 0 311100 -1969.9973 -1969.9973 -83.676042 -259.1732 122.79454 -114.64947 -1969.9973 0 311200 -1970.0001 -1970.0001 26.177567 -145.10537 193.50354 30.134541 -1970.0001 0 311300 -1970.0002 -1970.0002 -1.9744996 5.7462695 -8.8953312 -2.7744371 -1970.0002 0 311400 -1970.0002 -1970.0002 0.15975501 2.7697899 -0.38218969 -1.9083352 -1970.0002 0 311500 -1970.0002 -1970.0002 -0.31448065 -2.8216284 -0.36625623 2.2444427 -1970.0002 0 311600 -1970.0002 -1970.0002 -0.12760533 -0.035212962 -0.12350753 -0.2240955 -1970.0002 0 311700 -1970.0002 -1970.0002 0.033686946 0.16567016 -0.019099503 -0.045509822 -1970.0002 0 311800 -1970.0002 -1970.0002 0.0058420635 0.0065873167 0.0099251119 0.001013762 -1970.0002 0 311900 -1970.0002 -1970.0002 -0.0049068781 -0.0041549389 -0.01602723 0.0054615341 -1970.0002 0 312000 -1970.0002 -1970.0002 6.9073597e-05 1.8848694e-05 0.00050077495 -0.00031240285 -1970.0002 0 312100 -1970.0002 -1970.0002 4.0747746e-05 8.4681142e-05 0.00010276299 -6.520089e-05 -1970.0002 0 312200 -1970.0002 -1970.0002 4.064797e-07 -1.811234e-07 1.7508178e-06 -3.5025531e-07 -1970.0002 0 312271 -1970.0002 -1970.0002 -1.2396402e-08 -2.69619e-08 6.8894363e-10 -1.0916249e-08 -1970.0002 0 Loop time of 4.70509 on 1 procs for 1251 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 = -1969.89202067 -1970.00023793 -1970.00023793 Force two-norm initial, final = 18.7858 6.18344e-11 Force max component initial, final = 17.743 2.33944e-11 Final line search alpha, max atom move = 1 2.33944e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6338 | 3.6338 | 3.6338 | 0.0 | 77.23 Neigh | 0.51537 | 0.51537 | 0.51537 | 0.0 | 10.95 Comm | 0.21404 | 0.21404 | 0.21404 | 0.0 | 4.55 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.03 Other | | 0.3401 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 228 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 : 312271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312271 -1968.4846 -1968.4846 8663.9228 1134.4518 -471.10107 25328.418 -1968.4846 0 312300 -1968.6323 -1968.6323 159.33735 -224.2094 419.87238 282.34907 -1968.6323 0 312400 -1968.643 -1968.643 -16.300151 -47.263437 6.8858532 -8.5228699 -1968.643 0 312500 -1968.6431 -1968.6431 -5.6596196 -6.3548856 -1.1526906 -9.4712825 -1968.6431 0 312600 -1968.6431 -1968.6431 -2.6721547 -3.0016862 -3.7241466 -1.2906315 -1968.6431 0 312700 -1968.6431 -1968.6431 -2.574825 -2.8911894 -2.5704096 -2.2628761 -1968.6431 0 312800 -1968.6431 -1968.6431 0.008944517 0.0047756788 0.021977549 8.0323159e-05 -1968.6431 0 312900 -1968.6431 -1968.6431 0.016975165 0.015612047 0.033946221 0.0013672265 -1968.6431 0 313000 -1968.6431 -1968.6431 0.0011495286 0.00074776481 0.0011073033 0.0015935176 -1968.6431 0 313020 -1968.6431 -1968.6431 -0.00061331891 -0.00046030156 -0.00074535166 -0.00063430352 -1968.6431 0 Loop time of 2.98845 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 = -1968.48455645 -1968.64312538 -1968.64312538 Force two-norm initial, final = 23.1052 9.47112e-07 Force max component initial, final = 21.9756 6.46992e-07 Final line search alpha, max atom move = 1 6.46992e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2086 | 2.2086 | 2.2086 | 0.0 | 73.90 Neigh | 0.4178 | 0.4178 | 0.4178 | 0.0 | 13.98 Comm | 0.11682 | 0.11682 | 0.11682 | 0.0 | 3.91 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.03 Other | | 0.2441 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 313020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313020 -1967.059 -1967.059 9164.8852 171.79738 91.230796 27231.627 -1967.059 0 313100 -1967.2345 -1967.2345 -79.333145 -110.87714 -115.25162 -11.870673 -1967.2345 0 313200 -1967.2364 -1967.2364 10.57824 2.2113661 -15.513201 45.036555 -1967.2364 0 313300 -1967.2364 -1967.2364 -22.555669 0.10220953 -42.71195 -25.057265 -1967.2364 0 313400 -1967.2364 -1967.2364 -1.442636 -2.8747453 1.5203167 -2.9734793 -1967.2364 0 313500 -1967.2364 -1967.2364 -0.94950228 -0.3022909 -1.3152754 -1.2309405 -1967.2364 0 313600 -1967.2364 -1967.2364 -0.21128349 -0.43409565 -0.19041138 -0.0093434409 -1967.2364 0 313700 -1967.2364 -1967.2364 -0.028753308 0.076904114 -0.0089230508 -0.15424099 -1967.2364 0 313800 -1967.2364 -1967.2364 -0.011312927 -0.013801128 -0.0098726824 -0.010264972 -1967.2364 0 313861 -1967.2364 -1967.2364 0.00087333308 0.0046657534 0.0043580499 -0.0064038041 -1967.2364 0 Loop time of 3.28625 on 1 procs for 841 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.05898042 -1967.23639222 -1967.23639222 Force two-norm initial, final = 24.7941 7.95832e-06 Force max component initial, final = 23.6386 5.55849e-06 Final line search alpha, max atom move = 1 5.55849e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3616 | 2.3616 | 2.3616 | 0.0 | 71.86 Neigh | 0.44065 | 0.44065 | 0.44065 | 0.0 | 13.41 Comm | 0.1316 | 0.1316 | 0.1316 | 0.0 | 4.00 Output | 0.016339 | 0.016339 | 0.016339 | 0.0 | 0.50 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.03 Other | | 0.335 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 197 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313861 -1965.7215 -1965.7215 8849.8848 -530.74857 291.34895 26789.054 -1965.7215 0 313900 -1965.8829 -1965.8829 114.79659 80.144995 -170.8582 435.10296 -1965.8829 0 314000 -1965.8887 -1965.8887 -154.09441 47.414189 -501.08222 -8.6151924 -1965.8887 0 314100 -1965.89 -1965.89 -8.1463983 1.8510199 -20.824031 -5.4661838 -1965.89 0 314200 -1965.89 -1965.89 7.5613329 11.814464 2.5070829 8.3624516 -1965.89 0 314300 -1965.89 -1965.89 -3.726622 -3.8087631 -1.8873879 -5.483715 -1965.89 0 314400 -1965.89 -1965.89 -0.30692468 0.1928504 -0.49311763 -0.62050681 -1965.89 0 314500 -1965.89 -1965.89 -0.46671205 -0.82532667 -0.34142233 -0.23338716 -1965.89 0 314600 -1965.89 -1965.89 0.20661016 -0.043879403 0.84462803 -0.18091815 -1965.89 0 314642 -1965.89 -1965.89 0.0021828106 0.0023638859 -0.0003051646 0.0044897106 -1965.89 0 Loop time of 3.06633 on 1 procs for 781 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 = -1965.72147351 -1965.88996998 -1965.88996998 Force two-norm initial, final = 24.3758 1.17939e-05 Force max component initial, final = 23.2671 3.89926e-06 Final line search alpha, max atom move = 1 3.89926e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0971 | 2.0971 | 2.0971 | 0.0 | 68.39 Neigh | 0.58187 | 0.58187 | 0.58187 | 0.0 | 18.98 Comm | 0.11831 | 0.11831 | 0.11831 | 0.0 | 3.86 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.03 Other | | 0.2679 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 225 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 : 314642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314642 -1964.5215 -1964.5215 8091.4514 -998.06907 412.20145 24860.222 -1964.5215 0 314700 -1964.6627 -1964.6627 -770.70617 -811.4935 -726.4291 -774.19591 -1964.6627 0 314800 -1964.6664 -1964.6664 -46.266533 -28.100761 1.913413 -112.61225 -1964.6664 0 314900 -1964.6665 -1964.6665 1.1953988 13.727706 0.80413353 -10.945643 -1964.6665 0 315000 -1964.6665 -1964.6665 -86.952793 -86.619973 -84.391208 -89.847199 -1964.6665 0 315100 -1964.6665 -1964.6665 0.55149306 1.5598714 -0.20433449 0.29894227 -1964.6665 0 315200 -1964.6665 -1964.6665 0.001275648 -0.092527586 -0.050234242 0.14658877 -1964.6665 0 315300 -1964.6665 -1964.6665 -0.0035948253 -0.01158967 -0.0050036758 0.0058088699 -1964.6665 0 315400 -1964.6665 -1964.6665 3.4871163e-06 7.3519054e-05 -7.9102417e-05 1.6044712e-05 -1964.6665 0 315500 -1964.6665 -1964.6665 -8.4813371e-07 -1.3787663e-06 1.5795078e-07 -1.3235856e-06 -1964.6665 0 315600 -1964.6665 -1964.6665 6.2427117e-07 4.4566325e-07 7.6000612e-07 6.6714415e-07 -1964.6665 0 315630 -1964.6665 -1964.6665 7.2710384e-08 7.7084381e-08 6.158739e-08 7.9459379e-08 -1964.6665 0 Loop time of 3.49866 on 1 procs for 988 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 = -1964.52154949 -1964.66651558 -1964.66651558 Force two-norm initial, final = 22.6175 1.32331e-10 Force max component initial, final = 21.6037 6.90485e-11 Final line search alpha, max atom move = 1 6.90485e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7289 | 2.7289 | 2.7289 | 0.0 | 78.00 Neigh | 0.34895 | 0.34895 | 0.34895 | 0.0 | 9.97 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 3.45 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.013962 | 0.013962 | 0.013962 | 0.0 | 0.40 Other | | 0.2858 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 315630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315630 -1963.483 -1963.483 7200.5787 -1074.0837 497.52973 22178.29 -1963.483 0 315700 -1963.5953 -1963.5953 1008.9494 1926.9171 546.11785 553.81331 -1963.5953 0 315800 -1963.597 -1963.597 38.416614 -14.721959 20.745405 109.22639 -1963.597 0 315900 -1963.5971 -1963.5971 5.7745831 28.158061 -2.2143508 -8.6199613 -1963.5971 0 316000 -1963.5971 -1963.5971 51.57689 15.514478 81.811354 57.40484 -1963.5971 0 316100 -1963.5971 -1963.5971 -1.5747245 -0.93167677 -1.5260374 -2.2664595 -1963.5971 0 316200 -1963.5971 -1963.5971 0.0072218803 -0.0019327728 0.046375481 -0.022777067 -1963.5971 0 316300 -1963.5971 -1963.5971 0.0054274264 0.006875519 0.0085708236 0.00083593655 -1963.5971 0 316340 -1963.5971 -1963.5971 -0.00086508473 -0.00057976284 -0.00071489084 -0.0013006005 -1963.5971 0 Loop time of 2.98926 on 1 procs for 710 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.48297417 -1963.59710089 -1963.59710089 Force two-norm initial, final = 20.1673 4.77707e-06 Force max component initial, final = 19.2833 1.13081e-06 Final line search alpha, max atom move = 1 1.13081e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0063 | 2.0063 | 2.0063 | 0.0 | 67.12 Neigh | 0.58477 | 0.58477 | 0.58477 | 0.0 | 19.56 Comm | 0.13947 | 0.13947 | 0.13947 | 0.0 | 4.67 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.03 Other | | 0.2576 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 225 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 : 316340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316340 -1962.6063 -1962.6063 6010.0815 -1348.6238 472.75253 18906.116 -1962.6063 0 316400 -1962.6884 -1962.6884 153.44174 32.486248 284.2145 143.62447 -1962.6884 0 316500 -1962.6903 -1962.6903 -41.713684 -75.098637 -36.834082 -13.208335 -1962.6903 0 316600 -1962.6904 -1962.6904 10.921091 6.4132036 21.638497 4.7115719 -1962.6904 0 316700 -1962.6904 -1962.6904 1.0494031 -1.0992416 3.5155469 0.73190398 -1962.6904 0 316800 -1962.6904 -1962.6904 0.26238596 -0.35530255 1.4683383 -0.32587788 -1962.6904 0 316900 -1962.6904 -1962.6904 0.049950851 0.085445657 0.050535285 0.013871611 -1962.6904 0 317000 -1962.6904 -1962.6904 0.010475208 0.012321663 0.0036908474 0.015413113 -1962.6904 0 317100 -1962.6904 -1962.6904 0.0014102776 0.001695471 0.0017035215 0.00083184034 -1962.6904 0 317200 -1962.6904 -1962.6904 1.2857692e-06 1.4819095e-06 1.3438501e-06 1.031548e-06 -1962.6904 0 317300 -1962.6904 -1962.6904 1.3767032e-07 6.3343999e-08 1.0809272e-07 2.4157426e-07 -1962.6904 0 317374 -1962.6904 -1962.6904 -1.9932611e-08 -4.6872235e-08 -1.3143925e-08 2.1832703e-10 -1962.6904 0 Loop time of 3.84123 on 1 procs for 1034 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 = -1962.6063491 -1962.6903609 -1962.6903609 Force two-norm initial, final = 17.2124 5.17804e-11 Force max component initial, final = 16.4461 4.07926e-11 Final line search alpha, max atom move = 1 4.07926e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8778 | 2.8778 | 2.8778 | 0.0 | 74.92 Neigh | 0.46176 | 0.46176 | 0.46176 | 0.0 | 12.02 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 3.01 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.03 Other | | 0.3844 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 165 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 : 317374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317374 -1961.8867 -1961.8867 4871.7947 -1308.6158 339.75406 15584.246 -1961.8867 0 317400 -1961.9393 -1961.9393 -1387.7294 -964.36208 -2330.3679 -868.45812 -1961.9393 0 317500 -1961.9446 -1961.9446 -54.226788 -46.741737 -171.48857 55.54994 -1961.9446 0 317600 -1961.9447 -1961.9447 -6.7406586 1.0200397 -11.316459 -9.9255568 -1961.9447 0 317700 -1961.9447 -1961.9447 -0.51874218 1.0400254 0.60617789 -3.2024298 -1961.9447 0 317800 -1961.9447 -1961.9447 -0.21843371 -0.15770322 -0.42377259 -0.07382531 -1961.9447 0 317900 -1961.9447 -1961.9447 -0.18185693 -0.21741533 -0.11689324 -0.21126221 -1961.9447 0 318000 -1961.9447 -1961.9447 -0.19524369 -0.1695842 -0.16899997 -0.24714691 -1961.9447 0 318100 -1961.9447 -1961.9447 -0.0073063298 -0.12174778 0.046815119 0.053013672 -1961.9447 0 318200 -1961.9447 -1961.9447 -0.026873831 -0.012939381 -0.022469646 -0.045212466 -1961.9447 0 318300 -1961.9447 -1961.9447 -9.9873024e-05 8.4913695e-05 -0.00022141646 -0.00016311631 -1961.9447 0 318400 -1961.9447 -1961.9447 -7.9192685e-06 -7.6093138e-05 -4.4626556e-05 9.6961888e-05 -1961.9447 0 318500 -1961.9447 -1961.9447 -2.6992134e-07 -1.8989183e-06 1.3416802e-06 -2.5252598e-07 -1961.9447 0 318525 -1961.9447 -1961.9447 5.3882834e-07 8.6674047e-07 3.079496e-07 4.4179495e-07 -1961.9447 0 Loop time of 4.24754 on 1 procs for 1151 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 = -1961.88667722 -1961.94469489 -1961.94469489 Force two-norm initial, final = 14.1972 9.02156e-10 Force max component initial, final = 13.5621 7.54571e-10 Final line search alpha, max atom move = 1 7.54571e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2781 | 3.2781 | 3.2781 | 0.0 | 77.18 Neigh | 0.43237 | 0.43237 | 0.43237 | 0.0 | 10.18 Comm | 0.10448 | 0.10448 | 0.10448 | 0.0 | 2.46 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.03 Other | | 0.4308 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 318525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318525 -1961.3193 -1961.3193 3833.3022 -1129.6043 309.13618 12320.375 -1961.3193 0 318600 -1961.3554 -1961.3554 279.55685 87.150117 602.23892 149.28151 -1961.3554 0 318700 -1961.356 -1961.356 3.4534579 12.772156 4.5615359 -6.9733184 -1961.356 0 318800 -1961.356 -1961.356 -9.7923995 -30.101505 -11.564669 12.288976 -1961.356 0 318900 -1961.356 -1961.356 -2.1227278 -3.0922727 -1.1442298 -2.1316809 -1961.356 0 319000 -1961.356 -1961.356 2.0541381 3.6061548 0.33615626 2.2201032 -1961.356 0 319100 -1961.356 -1961.356 -0.083029736 -0.057494894 -0.25539489 0.063800575 -1961.356 0 319200 -1961.356 -1961.356 -0.46771583 -0.92258201 -0.52948396 0.048918489 -1961.356 0 319300 -1961.356 -1961.356 0.0050014031 0.0040061739 0.0060185134 0.004979522 -1961.356 0 319400 -1961.356 -1961.356 -3.4045208e-06 -2.020252e-06 1.5470669e-06 -9.7403774e-06 -1961.356 0 319500 -1961.356 -1961.356 -2.9052712e-08 -4.1899173e-08 6.8280299e-08 -1.1353926e-07 -1961.356 0 319600 -1961.356 -1961.356 -2.2818838e-07 -2.2871526e-07 -2.6089693e-07 -1.9495296e-07 -1961.356 0 319672 -1961.356 -1961.356 -4.9919662e-09 -4.7885007e-09 1.0844485e-08 -2.1031883e-08 -1961.356 0 Loop time of 2.90167 on 1 procs for 1147 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 = -1961.31926459 -1961.35597441 -1961.35597441 Force two-norm initial, final = 11.2294 3.7049e-11 Force max component initial, final = 10.7255 1.83093e-11 Final line search alpha, max atom move = 1 1.83093e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1562 | 2.1562 | 2.1562 | 0.0 | 74.31 Neigh | 0.41664 | 0.41664 | 0.41664 | 0.0 | 14.36 Comm | 0.074903 | 0.074903 | 0.074903 | 0.0 | 2.58 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.04 Other | | 0.2524 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 319672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319672 -1960.8978 -1960.8978 2873.6869 -850.5642 275.57806 9196.0469 -1960.8978 0 319700 -1960.9165 -1960.9165 -913.50306 -114.15157 -1844.4411 -781.91652 -1960.9165 0 319800 -1960.9184 -1960.9184 21.825403 90.893044 -34.746501 9.3296649 -1960.9184 0 319900 -1960.9184 -1960.9184 -0.44219582 -0.15449347 -3.3395987 2.1675047 -1960.9184 0 320000 -1960.9184 -1960.9184 -1.5084101 8.5649996 -2.2524617 -10.837768 -1960.9184 0 320100 -1960.9184 -1960.9184 0.29641392 -1.0492191 0.79305627 1.1454046 -1960.9184 0 320200 -1960.9184 -1960.9184 -0.001953788 -0.0047486518 -0.004945669 0.0038329568 -1960.9184 0 320300 -1960.9184 -1960.9184 -0.00012604742 -0.0013670362 -0.0012064014 0.0021952953 -1960.9184 0 320400 -1960.9184 -1960.9184 -9.5767463e-07 -5.8883544e-07 -1.2916369e-06 -9.9255153e-07 -1960.9184 0 320483 -1960.9184 -1960.9184 -4.5818827e-08 -1.0364013e-08 -2.8411033e-07 1.5701786e-07 -1960.9184 0 Loop time of 2.19572 on 1 procs for 811 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 = -1960.89779774 -1960.91841716 -1960.91841716 Force two-norm initial, final = 8.37866 3.00468e-10 Force max component initial, final = 8.0079 2.47451e-10 Final line search alpha, max atom move = 1 2.47451e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6356 | 1.6356 | 1.6356 | 0.0 | 74.49 Neigh | 0.23835 | 0.23835 | 0.23835 | 0.0 | 10.86 Comm | 0.084681 | 0.084681 | 0.084681 | 0.0 | 3.86 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.05 Other | | 0.2358 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 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 : 320483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320483 -1960.617 -1960.617 1884.2529 -626.65722 161.52621 6117.8898 -1960.617 0 320500 -1960.625 -1960.625 -192.19753 -239.07937 -233.15861 -104.35461 -1960.625 0 320600 -1960.6263 -1960.6263 -70.106805 89.451983 -134.28326 -165.48914 -1960.6263 0 320700 -1960.6263 -1960.6263 -2.5790096 -0.31158408 3.5767367 -11.002181 -1960.6263 0 320800 -1960.6263 -1960.6263 -1.2227571 -0.9612298 -1.3404352 -1.3666062 -1960.6263 0 320900 -1960.6263 -1960.6263 -0.12558561 0.3707049 0.061259848 -0.80872159 -1960.6263 0 321000 -1960.6263 -1960.6263 0.01438839 -0.03012268 0.23783836 -0.16455051 -1960.6263 0 321100 -1960.6263 -1960.6263 0.0028142073 0.019509696 0.0016308866 -0.01269796 -1960.6263 0 321200 -1960.6263 -1960.6263 7.5897756e-05 8.0186597e-07 0.00023683248 -9.9410798e-06 -1960.6263 0 321300 -1960.6263 -1960.6263 -1.6095944e-07 -3.9739902e-07 -1.3663418e-06 1.2808625e-06 -1960.6263 0 321373 -1960.6263 -1960.6263 -3.0930397e-07 -1.7929805e-07 -3.5555674e-07 -3.9305713e-07 -1960.6263 0 Loop time of 3.29753 on 1 procs for 890 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 = -1960.61704906 -1960.62629189 -1960.62629189 Force two-norm initial, final = 5.57656 4.88543e-10 Force max component initial, final = 5.3286 3.42348e-10 Final line search alpha, max atom move = 1 3.42348e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6143 | 2.6143 | 2.6143 | 0.0 | 79.28 Neigh | 0.20542 | 0.20542 | 0.20542 | 0.0 | 6.23 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 3.05 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.04 Other | | 0.3755 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 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 : 321373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321373 -1960.4731 -1960.4731 1007.3443 -199.84974 67.968284 3153.9145 -1960.4731 0 321400 -1960.4753 -1960.4753 -266.28986 -357.22836 -172.89533 -268.7459 -1960.4753 0 321500 -1960.4756 -1960.4756 -33.144518 16.429847 -28.350513 -87.512887 -1960.4756 0 321600 -1960.4756 -1960.4756 -1.3821124 -0.093257716 -9.7759444 5.7228648 -1960.4756 0 321700 -1960.4756 -1960.4756 -0.013779175 0.43588791 1.0461942 -1.5234197 -1960.4756 0 321800 -1960.4756 -1960.4756 0.17438362 0.91777825 -0.32144457 -0.073182825 -1960.4756 0 321900 -1960.4756 -1960.4756 -0.0014254696 -0.024863351 -0.010472014 0.031058956 -1960.4756 0 322000 -1960.4756 -1960.4756 0.00036539218 0.00069791517 -0.00056467568 0.00096293706 -1960.4756 0 322100 -1960.4756 -1960.4756 -0.0005336546 -0.00053564759 -0.0005342975 -0.00053101873 -1960.4756 0 322200 -1960.4756 -1960.4756 8.7255428e-08 1.5195989e-10 -2.0353549e-07 4.6514982e-07 -1960.4756 0 322300 -1960.4756 -1960.4756 4.7995735e-08 7.5279221e-09 7.4459174e-08 6.200011e-08 -1960.4756 0 322317 -1960.4756 -1960.4756 4.507828e-08 2.4504362e-08 1.8959788e-08 9.177069e-08 -1960.4756 0 Loop time of 3.8732 on 1 procs for 944 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 = -1960.47312201 -1960.47559924 -1960.47559924 Force two-norm initial, final = 2.86429 8.67148e-11 Force max component initial, final = 2.74742 7.9943e-11 Final line search alpha, max atom move = 1 7.9943e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.965 | 2.965 | 2.965 | 0.0 | 76.55 Neigh | 0.37858 | 0.37858 | 0.37858 | 0.0 | 9.77 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 2.96 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.04 Other | | 0.4132 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 322317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322317 -1960.4657 -1960.4657 103.77225 41.462584 25.126244 244.72793 -1960.4657 0 322400 -1960.4657 -1960.4657 0.77362723 9.0490244 0.14685552 -6.8749982 -1960.4657 0 322500 -1960.4657 -1960.4657 -0.12992972 -0.66777062 -1.1424402 1.4204216 -1960.4657 0 322600 -1960.4657 -1960.4657 -0.033146769 -0.55003482 -0.30752485 0.75811936 -1960.4657 0 322700 -1960.4657 -1960.4657 0.15766978 0.47696192 0.40830531 -0.4122579 -1960.4657 0 322800 -1960.4657 -1960.4657 -0.0058961514 -0.059348588 0.034007372 0.0076527623 -1960.4657 0 322900 -1960.4657 -1960.4657 -0.0021106552 0.0015346996 -0.00573395 -0.0021327153 -1960.4657 0 323000 -1960.4657 -1960.4657 -0.00012818409 -0.00021463612 -5.7891923e-05 -0.00011202424 -1960.4657 0 323100 -1960.4657 -1960.4657 5.1377442e-07 2.7089575e-07 9.6933009e-07 3.0109741e-07 -1960.4657 0 323114 -1960.4657 -1960.4657 4.771473e-07 2.6746887e-07 6.9018551e-07 4.7378752e-07 -1960.4657 0 Loop time of 2.5213 on 1 procs for 797 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 = -1960.46571336 -1960.46572762 -1960.46572762 Force two-norm initial, final = 0.224897 1.07884e-09 Force max component initial, final = 0.213203 6.01282e-10 Final line search alpha, max atom move = 1 6.01282e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0964 | 2.0964 | 2.0964 | 0.0 | 83.15 Neigh | 0.063524 | 0.063524 | 0.063524 | 0.0 | 2.52 Comm | 0.12227 | 0.12227 | 0.12227 | 0.0 | 4.85 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.04 Other | | 0.2379 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323114 -1960.5934 -1960.5934 -809.30233 223.55595 -46.543099 -2604.9198 -1960.5934 0 323200 -1960.5952 -1960.5952 -6.2201669 49.307955 4.7026218 -72.671077 -1960.5952 0 323300 -1960.5952 -1960.5952 -10.524391 -17.376319 -7.7341711 -6.4626824 -1960.5952 0 323400 -1960.5952 -1960.5952 -1.2115176 -1.024521 -7.2843244 4.6742926 -1960.5952 0 323500 -1960.5952 -1960.5952 0.23185764 0.50692036 0.30463281 -0.11598025 -1960.5952 0 323600 -1960.5952 -1960.5952 0.1303247 0.81846666 -0.12948333 -0.29800921 -1960.5952 0 323690 -1960.5952 -1960.5952 0.099554694 0.056796028 0.27243272 -0.030564662 -1960.5952 0 Loop time of 1.14156 on 1 procs for 576 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 = -1960.59344398 -1960.59520627 -1960.59520627 Force two-norm initial, final = 2.3699 0.000251816 Force max component initial, final = 2.26938 0.000237326 Final line search alpha, max atom move = 1 0.000237326 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90662 | 0.90662 | 0.90662 | 0.0 | 79.42 Neigh | 0.10231 | 0.10231 | 0.10231 | 0.0 | 8.96 Comm | 0.046989 | 0.046989 | 0.046989 | 0.0 | 4.12 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.05 Other | | 0.08491 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 323690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323690 -1960.8579 -1960.8579 -1577.0154 594.7597 -19.977434 -5305.8283 -1960.8579 0 323700 -1960.8635 -1960.8635 -1616.5622 -4002.0304 -1836.3032 988.64691 -1960.8635 0 323800 -1960.8654 -1960.8654 4.3854082 -2.4287146 29.479527 -13.894588 -1960.8654 0 323900 -1960.8654 -1960.8654 1.6508991 -0.015117647 0.23139974 4.7364153 -1960.8654 0 324000 -1960.8654 -1960.8654 4.6419646 4.8886201 2.1881087 6.849165 -1960.8654 0 324100 -1960.8654 -1960.8654 -1.9886154 -2.512475 -0.16956183 -3.2838095 -1960.8654 0 324200 -1960.8654 -1960.8654 0.10684272 0.019800902 0.29533757 0.0053896948 -1960.8654 0 324300 -1960.8654 -1960.8654 0.016702676 -0.049120756 0.031670606 0.067558179 -1960.8654 0 324400 -1960.8654 -1960.8654 0.014386539 0.0080477893 0.020266137 0.01484569 -1960.8654 0 324500 -1960.8654 -1960.8654 5.1331324e-05 1.6412113e-05 4.9732329e-05 8.784953e-05 -1960.8654 0 324600 -1960.8654 -1960.8654 -3.1474039e-07 -7.7194109e-07 -7.3362413e-06 7.1639612e-06 -1960.8654 0 324700 -1960.8654 -1960.8654 -2.1093522e-07 -2.5973553e-07 -1.6082231e-07 -2.1224782e-07 -1960.8654 0 324738 -1960.8654 -1960.8654 2.0922038e-08 3.0572812e-08 8.1879569e-09 2.4005345e-08 -1960.8654 0 Loop time of 3.57913 on 1 procs for 1048 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 = -1960.85790466 -1960.86543618 -1960.86543618 Force two-norm initial, final = 4.84123 4.45169e-11 Force max component initial, final = 4.62208 2.66291e-11 Final line search alpha, max atom move = 1 2.66291e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7803 | 2.7803 | 2.7803 | 0.0 | 77.68 Neigh | 0.31467 | 0.31467 | 0.31467 | 0.0 | 8.79 Comm | 0.1277 | 0.1277 | 0.1277 | 0.0 | 3.57 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.010139 | 0.010139 | 0.010139 | 0.0 | 0.28 Other | | 0.346 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59893 ave 59893 max 59893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59893 Ave neighs/atom = 516.319 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 : 324738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324738 -1961.2628 -1961.2628 -2555.0701 655.64739 -254.88022 -8065.9776 -1961.2628 0 324800 -1961.2798 -1961.2798 -74.538856 25.820153 -57.497044 -191.93968 -1961.2798 0 324900 -1961.2804 -1961.2804 -17.503239 6.9184109 -78.254065 18.825938 -1961.2804 0 325000 -1961.2804 -1961.2804 15.795826 9.0641076 14.88018 23.443191 -1961.2804 0 325100 -1961.2804 -1961.2804 3.0460415 7.4198442 5.4925422 -3.7742618 -1961.2804 0 325200 -1961.2804 -1961.2804 0.35015292 0.10479502 1.8415586 -0.89589482 -1961.2804 0 325300 -1961.2804 -1961.2804 -0.21190725 0.11713727 -0.35126539 -0.40159364 -1961.2804 0 325400 -1961.2804 -1961.2804 0.12091639 0.15944812 -0.0074559682 0.21075703 -1961.2804 0 325500 -1961.2804 -1961.2804 0.041955332 0.048758537 0.048803452 0.028304007 -1961.2804 0 325600 -1961.2804 -1961.2804 -6.7978831e-05 -6.3348275e-05 -6.9484611e-05 -7.1103609e-05 -1961.2804 0 325700 -1961.2804 -1961.2804 2.356084e-07 6.7110903e-07 -6.4229389e-08 9.9945556e-08 -1961.2804 0 325800 -1961.2804 -1961.2804 1.200888e-06 1.2964711e-06 1.2371346e-06 1.0690582e-06 -1961.2804 0 325900 -1961.2804 -1961.2804 2.1950231e-08 1.2329251e-07 -1.2840694e-09 -5.6157747e-08 -1961.2804 0 325917 -1961.2804 -1961.2804 5.4328874e-08 1.1146442e-07 1.4881007e-08 3.6641195e-08 -1961.2804 0 Loop time of 3.94964 on 1 procs for 1179 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 = -1961.26283266 -1961.28044219 -1961.28044219 Force two-norm initial, final = 7.34004 1.27739e-10 Force max component initial, final = 7.02561 9.70658e-11 Final line search alpha, max atom move = 1 9.70658e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9393 | 2.9393 | 2.9393 | 0.0 | 74.42 Neigh | 0.42582 | 0.42582 | 0.42582 | 0.0 | 10.78 Comm | 0.16991 | 0.16991 | 0.16991 | 0.0 | 4.30 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.03 Other | | 0.413 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 325917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325917 -1961.8133 -1961.8133 -3362.253 889.35074 -273.78676 -10702.323 -1961.8133 0 326000 -1961.8447 -1961.8447 0.50605215 -63.299435 47.282813 17.534778 -1961.8447 0 326100 -1961.8449 -1961.8449 -9.7897205 42.154496 1.1586701 -72.682327 -1961.8449 0 326200 -1961.8449 -1961.8449 -2.0648316 -0.50439324 -1.8081315 -3.8819701 -1961.8449 0 326300 -1961.8449 -1961.8449 0.14896406 0.45458278 5.1861168 -5.1938074 -1961.8449 0 326400 -1961.8449 -1961.8449 -0.15654983 -0.19472914 -0.015284175 -0.25963618 -1961.8449 0 326500 -1961.8449 -1961.8449 0.00020492719 -0.010489778 0.0012215153 0.0098830447 -1961.8449 0 326600 -1961.8449 -1961.8449 0.0027643537 0.0058605304 0.00038801966 0.002044511 -1961.8449 0 326700 -1961.8449 -1961.8449 1.218396e-07 6.2123805e-06 -1.6191028e-06 -4.2277589e-06 -1961.8449 0 326722 -1961.8449 -1961.8449 -1.4535699e-06 -1.6905987e-06 -7.828592e-07 -1.8872517e-06 -1961.8449 0 Loop time of 2.84144 on 1 procs for 805 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 = -1961.81328837 -1961.84494705 -1961.84494705 Force two-norm initial, final = 9.74079 2.44399e-09 Force max component initial, final = 9.31998 1.64348e-09 Final line search alpha, max atom move = 1 1.64348e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0434 | 2.0434 | 2.0434 | 0.0 | 71.92 Neigh | 0.44682 | 0.44682 | 0.44682 | 0.0 | 15.73 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 4.50 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.03 Other | | 0.2222 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 326722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326722 -1962.5147 -1962.5147 -4236.2012 982.49712 -387.85638 -13303.244 -1962.5147 0 326800 -1962.5637 -1962.5637 478.04389 809.47289 237.00034 387.65843 -1962.5637 0 326900 -1962.5646 -1962.5646 62.822627 92.0507 -3.7298349 100.14701 -1962.5646 0 327000 -1962.5646 -1962.5646 1.6808483 2.2427175 3.3482186 -0.54839122 -1962.5646 0 327100 -1962.5646 -1962.5646 4.1259362 0.73637505 8.4220444 3.2193891 -1962.5646 0 327200 -1962.5646 -1962.5646 0.30633161 0.66231683 -1.1218909 1.3785689 -1962.5646 0 327300 -1962.5646 -1962.5646 0.022556895 -0.019290297 0.018131892 0.06882909 -1962.5646 0 327400 -1962.5646 -1962.5646 0.0058893551 -0.0055043437 0.0065455667 0.016626842 -1962.5646 0 327438 -1962.5646 -1962.5646 0.00010990399 3.1765877e-05 -0.00015005309 0.00044799918 -1962.5646 0 Loop time of 2.63935 on 1 procs for 716 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 = -1962.51474857 -1962.56464955 -1962.56464955 Force two-norm initial, final = 12.1029 6.7376e-07 Force max component initial, final = 11.5818 3.90026e-07 Final line search alpha, max atom move = 1 3.90026e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8126 | 1.8126 | 1.8126 | 0.0 | 68.68 Neigh | 0.50528 | 0.50528 | 0.50528 | 0.0 | 19.14 Comm | 0.09634 | 0.09634 | 0.09634 | 0.0 | 3.65 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.03 Other | | 0.2241 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 327438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327438 -1963.3736 -1963.3736 -4970.6975 1115.8296 -354.49274 -15673.429 -1963.3736 0 327500 -1963.4418 -1963.4418 -166.18828 -13.182431 -378.39297 -106.98944 -1963.4418 0 327600 -1963.4449 -1963.4449 174.1685 248.26703 19.322404 254.91606 -1963.4449 0 327700 -1963.445 -1963.445 4.0606334 4.313388 3.2364863 4.6320259 -1963.445 0 327800 -1963.445 -1963.445 5.0820011 10.14824 -0.51816168 5.6159246 -1963.445 0 327900 -1963.445 -1963.445 -0.54839439 -0.17123684 -0.79003695 -0.68390938 -1963.445 0 328000 -1963.445 -1963.445 0.20559666 0.10205958 0.39192624 0.12280416 -1963.445 0 328100 -1963.445 -1963.445 0.0092117897 -0.016156805 -0.0012072545 0.044999429 -1963.445 0 328200 -1963.445 -1963.445 7.5792532e-05 0.00012701438 -0.00015835178 0.000258715 -1963.445 0 328300 -1963.445 -1963.445 -4.3130205e-08 1.381828e-07 1.3004288e-07 -3.9761629e-07 -1963.445 0 328400 -1963.445 -1963.445 2.6950627e-08 1.0871893e-08 4.6139564e-08 2.3840423e-08 -1963.445 0 Loop time of 3.24131 on 1 procs for 962 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 = -1963.37357085 -1963.44498622 -1963.44498622 Force two-norm initial, final = 14.2659 5.55786e-11 Force max component initial, final = 13.6405 4.01406e-11 Final line search alpha, max atom move = 1 4.01406e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4286 | 2.4286 | 2.4286 | 0.0 | 74.93 Neigh | 0.42284 | 0.42284 | 0.42284 | 0.0 | 13.05 Comm | 0.14089 | 0.14089 | 0.14089 | 0.0 | 4.35 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.03 Other | | 0.2477 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 328400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328400 -1964.3914 -1964.3914 -5871.5972 918.54933 -457.44633 -18075.894 -1964.3914 0 328500 -1964.487 -1964.487 96.137897 70.519968 65.102122 152.7916 -1964.487 0 328600 -1964.4878 -1964.4878 -58.870452 -82.886922 -22.280839 -71.443596 -1964.4878 0 328700 -1964.4879 -1964.4879 5.8597136 -17.392619 49.583372 -14.611612 -1964.4879 0 328800 -1964.4879 -1964.4879 0.46278202 0.54280129 0.53311561 0.31242917 -1964.4879 0 328900 -1964.4879 -1964.4879 4.3617382 1.1002832 8.4974063 3.4875251 -1964.4879 0 329000 -1964.4879 -1964.4879 -0.17769757 -0.16628374 -0.23089294 -0.13591604 -1964.4879 0 329100 -1964.4879 -1964.4879 -0.50161475 -0.11832841 -1.1204403 -0.26607555 -1964.4879 0 329200 -1964.4879 -1964.4879 0.0012853878 0.0023082857 0.0018071748 -0.00025929713 -1964.4879 0 329281 -1964.4879 -1964.4879 -1.0081533e-05 -2.0520291e-05 3.386332e-05 -4.3587629e-05 -1964.4879 0 Loop time of 3.12594 on 1 procs for 881 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 = -1964.39140976 -1964.48785502 -1964.48785502 Force two-norm initial, final = 16.4344 5.16876e-08 Force max component initial, final = 15.725 3.79192e-08 Final line search alpha, max atom move = 1 3.79192e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3116 | 2.3116 | 2.3116 | 0.0 | 73.95 Neigh | 0.44857 | 0.44857 | 0.44857 | 0.0 | 14.35 Comm | 0.083812 | 0.083812 | 0.083812 | 0.0 | 2.68 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.03 Other | | 0.2808 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 329281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329281 -1965.564 -1965.564 -6643.8896 772.06712 -406.87188 -20296.864 -1965.564 0 329300 -1965.6671 -1965.6671 -430.19539 -392.7227 -773.62377 -124.23968 -1965.6671 0 329400 -1965.6861 -1965.6861 11.80593 453.62373 277.30718 -695.51312 -1965.6861 0 329500 -1965.6865 -1965.6865 47.8616 85.820116 -40.204103 97.968787 -1965.6865 0 329600 -1965.6865 -1965.6865 -0.86942986 -9.8707846 -3.2989144 10.561409 -1965.6865 0 329700 -1965.6865 -1965.6865 -2.7901333 0.32703091 0.048529145 -8.7459599 -1965.6865 0 329800 -1965.6865 -1965.6865 -0.57656134 1.2145439 5.2413812 -8.1856092 -1965.6865 0 329900 -1965.6865 -1965.6865 -0.050857725 -2.4474908 1.7401111 0.55480653 -1965.6865 0 330000 -1965.6865 -1965.6865 0.049021657 0.025728078 0.12578773 -0.0044508336 -1965.6865 0 330100 -1965.6865 -1965.6865 -0.19222156 -0.48770078 -0.17323528 0.084271392 -1965.6865 0 330200 -1965.6865 -1965.6865 0.0039603632 0.014556432 -0.010517599 0.0078422566 -1965.6865 0 330300 -1965.6865 -1965.6865 0.00010989827 0.0032381817 0.001774963 -0.0046834499 -1965.6865 0 330400 -1965.6865 -1965.6865 -2.150306e-07 -6.4041775e-07 -3.0788707e-07 3.0321304e-07 -1965.6865 0 330461 -1965.6865 -1965.6865 1.3455679e-07 -1.7874013e-07 7.2718403e-08 5.0969208e-07 -1965.6865 0 Loop time of 4.10269 on 1 procs for 1180 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 = -1965.56396661 -1965.68650829 -1965.68650829 Force two-norm initial, final = 18.4347 4.76983e-10 Force max component initial, final = 17.6489 4.43208e-10 Final line search alpha, max atom move = 1 4.43208e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9836 | 2.9836 | 2.9836 | 0.0 | 72.72 Neigh | 0.53333 | 0.53333 | 0.53333 | 0.0 | 13.00 Comm | 0.18256 | 0.18256 | 0.18256 | 0.0 | 4.45 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.03 Other | | 0.4015 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 260 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 : 330461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330461 -1966.8718 -1966.8718 -7086.0586 487.38189 -251.92486 -21493.633 -1966.8718 0 330500 -1967.0067 -1967.0067 367.75633 63.192174 407.41728 632.65954 -1967.0067 0 330600 -1967.0142 -1967.0142 112.47896 139.19142 87.694621 110.55085 -1967.0142 0 330700 -1967.0145 -1967.0145 -0.99356104 4.1346479 -13.163115 6.0477844 -1967.0145 0 330800 -1967.0145 -1967.0145 -19.243148 -18.169272 -11.929052 -27.631119 -1967.0145 0 330900 -1967.0145 -1967.0145 1.0790223 -0.35253199 -2.4911335 6.0807325 -1967.0145 0 331000 -1967.0145 -1967.0145 -0.11869458 -0.23297057 -0.060514582 -0.062598576 -1967.0145 0 331100 -1967.0145 -1967.0145 0.0017347026 -5.2856474e-06 0.0018488385 0.003360555 -1967.0145 0 331200 -1967.0145 -1967.0145 3.9593829e-05 0.00097813616 -0.0006743713 -0.00018498338 -1967.0145 0 331300 -1967.0145 -1967.0145 4.7783292e-07 8.2400183e-07 8.5860703e-08 5.2363622e-07 -1967.0145 0 331361 -1967.0145 -1967.0145 -6.3314342e-08 -1.1587167e-07 -9.8285504e-08 2.4214146e-08 -1967.0145 0 Loop time of 3.54255 on 1 procs for 900 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 = -1966.87177453 -1967.01451403 -1967.01451403 Force two-norm initial, final = 19.5424 1.35898e-10 Force max component initial, final = 18.6797 1.00636e-10 Final line search alpha, max atom move = 1 1.00636e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5674 | 2.5674 | 2.5674 | 0.0 | 72.47 Neigh | 0.53772 | 0.53772 | 0.53772 | 0.0 | 15.18 Comm | 0.18154 | 0.18154 | 0.18154 | 0.0 | 5.12 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.03 Other | | 0.2546 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 244 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 : 331361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331361 -1968.2617 -1968.2617 -7382.2379 9.7141128 -152.18779 -22004.24 -1968.2617 0 331400 -1968.4063 -1968.4063 1120.4166 7691.4172 -2346.3265 -1983.8408 -1968.4063 0 331500 -1968.4141 -1968.4141 -218.89029 -522.93212 28.404014 -162.14276 -1968.4141 0 331600 -1968.4144 -1968.4144 7.2914453 -1.8121418 -13.809911 37.496389 -1968.4144 0 331700 -1968.4144 -1968.4144 -3.7897923 -7.4410991 2.4998354 -6.4281132 -1968.4144 0 331800 -1968.4144 -1968.4144 -2.2817336 -3.1435526 -4.7971117 1.0954633 -1968.4144 0 331900 -1968.4144 -1968.4144 -0.87785755 2.3712181 0.35156027 -5.356351 -1968.4144 0 332000 -1968.4144 -1968.4144 -0.17086067 0.11834068 0.97641622 -1.6073389 -1968.4144 0 332100 -1968.4144 -1968.4144 -0.11563163 0.072696575 -0.37164503 -0.04794644 -1968.4144 0 332200 -1968.4144 -1968.4144 -0.00041622919 0.0010137437 -0.00095428301 -0.0013081482 -1968.4144 0 332300 -1968.4144 -1968.4144 -5.7306121e-07 4.7257463e-07 -1.1422379e-06 -1.0495203e-06 -1968.4144 0 332400 -1968.4144 -1968.4144 4.1288909e-08 -6.8419599e-08 6.4457866e-08 1.2782846e-07 -1968.4144 0 332415 -1968.4144 -1968.4144 -1.4279697e-08 -4.8072127e-09 -3.6225051e-08 -1.8068274e-09 -1968.4144 0 Loop time of 3.94293 on 1 procs for 1054 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 = -1968.26170851 -1968.41438382 -1968.41438382 Force two-norm initial, final = 20.0163 7.26705e-11 Force max component initial, final = 19.1131 3.145e-11 Final line search alpha, max atom move = 1 3.145e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8193 | 2.8193 | 2.8193 | 0.0 | 71.50 Neigh | 0.5576 | 0.5576 | 0.5576 | 0.0 | 14.14 Comm | 0.12976 | 0.12976 | 0.12976 | 0.0 | 3.29 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.03 Other | | 0.4346 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 224 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 : 332415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332415 -1969.6421 -1969.6421 -7218.0862 -789.37114 261.07054 -21125.958 -1969.6421 0 332500 -1969.7827 -1969.7827 -298.00276 224.96059 -965.74173 -153.22714 -1969.7827 0 332600 -1969.784 -1969.784 -28.548227 -78.708874 1.4860268 -8.4218333 -1969.784 0 332700 -1969.7841 -1969.7841 -32.627622 -38.425522 -16.764206 -42.693136 -1969.7841 0 332800 -1969.7841 -1969.7841 -16.724796 -5.0368423 -29.818835 -15.31871 -1969.7841 0 332900 -1969.7841 -1969.7841 3.5495999 5.7580697 4.8375545 0.05317549 -1969.7841 0 333000 -1969.7841 -1969.7841 -0.21901373 -0.45620918 -0.91785382 0.71702182 -1969.7841 0 333100 -1969.7841 -1969.7841 0.041289106 0.2138167 0.18202188 -0.27197126 -1969.7841 0 333200 -1969.7841 -1969.7841 -0.00072374933 -0.0082015515 -0.002709919 0.0087402225 -1969.7841 0 333300 -1969.7841 -1969.7841 -0.0001039267 0.0001607777 -9.840691e-06 -0.00046271712 -1969.7841 0 333398 -1969.7841 -1969.7841 -1.6241373e-05 -2.9382998e-05 -1.9216588e-05 -1.2453324e-07 -1969.7841 0 Loop time of 3.22667 on 1 procs for 983 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 = -1969.64205292 -1969.78407176 -1969.78407176 Force two-norm initial, final = 19.2412 5.34907e-08 Force max component initial, final = 18.3402 2.54924e-08 Final line search alpha, max atom move = 1 2.54924e-08 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3705 | 2.3705 | 2.3705 | 0.0 | 73.47 Neigh | 0.42678 | 0.42678 | 0.42678 | 0.0 | 13.23 Comm | 0.15799 | 0.15799 | 0.15799 | 0.0 | 4.90 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.04 Other | | 0.27 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 333398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333398 -1970.8648 -1970.8648 -6390.4752 -1751.9534 806.75788 -18226.23 -1970.8648 0 333400 -1970.8708 -1970.8708 -3242.2134 -4765.8869 -5459.5376 498.78425 -1970.8708 0 333500 -1970.9687 -1970.9687 -559.59289 -811.02641 -1337.7373 469.98506 -1970.9687 0 333600 -1970.9695 -1970.9695 13.820803 5.0881018 25.580307 10.794 -1970.9695 0 333700 -1970.9696 -1970.9696 3.7066877 1.1130467 -1.6813808 11.688397 -1970.9696 0 333800 -1970.9696 -1970.9696 0.023801216 -0.048536557 -0.07638899 0.19632919 -1970.9696 0 333900 -1970.9696 -1970.9696 0.024569374 0.0096236818 0.0038520005 0.06023244 -1970.9696 0 334000 -1970.9696 -1970.9696 -0.010710873 -0.012285483 0.0044694716 -0.024316607 -1970.9696 0 334083 -1970.9696 -1970.9696 0.031857679 0.032312112 0.038025339 0.025235585 -1970.9696 0 Loop time of 2.66126 on 1 procs for 685 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 = -1970.8648344 -1970.96955757 -1970.96955757 Force two-norm initial, final = 16.6765 5.45591e-05 Force max component initial, final = 15.8147 3.29798e-05 Final line search alpha, max atom move = 1 3.29798e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.807 | 1.807 | 1.807 | 0.0 | 67.90 Neigh | 0.49062 | 0.49062 | 0.49062 | 0.0 | 18.44 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 4.48 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.03 Other | | 0.2433 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 206 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 : 334083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334083 -1971.7394 -1971.7394 -4406.8132 -2516.7748 1775.8775 -12479.542 -1971.7394 0 334100 -1971.7819 -1971.7819 -320.06334 -434.88738 -60.592546 -464.71008 -1971.7819 0 334200 -1971.7882 -1971.7882 85.254402 6.0493746 26.176129 223.5377 -1971.7882 0 334300 -1971.7887 -1971.7887 -14.810301 -40.591707 43.165322 -47.004519 -1971.7887 0 334400 -1971.7887 -1971.7887 7.90764 10.242584 7.6654978 5.8148381 -1971.7887 0 334500 -1971.7887 -1971.7887 -0.49170551 -0.89590517 -0.085599952 -0.4936114 -1971.7887 0 334600 -1971.7887 -1971.7887 -0.26126343 -0.38239129 -0.020089913 -0.3813091 -1971.7887 0 334700 -1971.7887 -1971.7887 -0.031227923 -0.0084448841 -0.04367278 -0.041566104 -1971.7887 0 334800 -1971.7887 -1971.7887 -0.00088955762 -0.0011574885 0.0025781441 -0.0040893284 -1971.7887 0 334900 -1971.7887 -1971.7887 -0.00023791192 -0.00052661541 -0.00011960615 -6.7514218e-05 -1971.7887 0 335000 -1971.7887 -1971.7887 1.5923554e-07 -3.8308619e-07 1.6051804e-06 -7.4438761e-07 -1971.7887 0 335055 -1971.7887 -1971.7887 2.0600225e-08 -4.1614975e-08 -1.2005295e-07 2.234686e-07 -1971.7887 0 Loop time of 3.34381 on 1 procs for 972 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 = -1971.73940804 -1971.78874237 -1971.78874237 Force two-norm initial, final = 11.6919 2.34172e-10 Force max component initial, final = 10.8238 1.93832e-10 Final line search alpha, max atom move = 1 1.93832e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4098 | 2.4098 | 2.4098 | 0.0 | 72.07 Neigh | 0.49263 | 0.49263 | 0.49263 | 0.0 | 14.73 Comm | 0.12305 | 0.12305 | 0.12305 | 0.0 | 3.68 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.013342 | 0.013342 | 0.013342 | 0.0 | 0.40 Other | | 0.3047 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 335055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335055 -1972.1005 -1972.1005 -1832.642 -3417.1702 2814.8277 -4895.5836 -1972.1005 0 335100 -1972.1077 -1972.1077 32.721495 -531.03686 48.328393 580.87296 -1972.1077 0 335200 -1972.1081 -1972.1081 -29.819575 -44.038311 -44.521258 -0.89915439 -1972.1081 0 335300 -1972.1081 -1972.1081 -0.38755798 -2.8303672 17.692803 -16.025109 -1972.1081 0 335400 -1972.1081 -1972.1081 1.1221677 0.43668644 0.88492769 2.0448891 -1972.1081 0 335500 -1972.1081 -1972.1081 0.11206386 -0.22705748 0.35632212 0.20692694 -1972.1081 0 335550 -1972.1081 -1972.1081 -0.17501194 0.013148074 -0.20324497 -0.33493894 -1972.1081 0 Loop time of 1.49552 on 1 procs for 495 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 = -1972.10054422 -1972.10813949 -1972.10813949 Force two-norm initial, final = 5.89049 0.000352815 Force max component initial, final = 4.24485 0.000290424 Final line search alpha, max atom move = 1 0.000290424 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0828 | 1.0828 | 1.0828 | 0.0 | 72.41 Neigh | 0.20986 | 0.20986 | 0.20986 | 0.0 | 14.03 Comm | 0.075417 | 0.075417 | 0.075417 | 0.0 | 5.04 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.04 Other | | 0.1267 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 Neighbor list builds = 140 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 : 335550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335550 -1971.9159 -1971.9159 1020.441 -3753.6281 3579.4461 3235.5048 -1971.9159 0 335600 -1971.9194 -1971.9194 -46.253333 120.03451 -18.891812 -239.90269 -1971.9194 0 335700 -1971.9195 -1971.9195 1.2408171 -8.6555136 6.8559701 5.5219947 -1971.9195 0 335800 -1971.9195 -1971.9195 0.93476646 0.9520924 0.94517941 0.90702757 -1971.9195 0 335900 -1971.9195 -1971.9195 -0.45543546 -0.70134203 -0.16033095 -0.50463341 -1971.9195 0 336000 -1971.9195 -1971.9195 -0.033043348 -0.050570498 -0.0020358926 -0.046523653 -1971.9195 0 336100 -1971.9195 -1971.9195 -0.0052119908 0.00030439743 -0.0087903557 -0.0071500141 -1971.9195 0 336200 -1971.9195 -1971.9195 -3.784844e-05 -9.5769303e-05 5.7393619e-06 -2.3515379e-05 -1971.9195 0 336300 -1971.9195 -1971.9195 3.206289e-06 4.6539426e-06 1.39692e-06 3.5680043e-06 -1971.9195 0 336379 -1971.9195 -1971.9195 -2.2191208e-08 -1.6535925e-08 -2.4014105e-08 -2.6023592e-08 -1971.9195 0 Loop time of 2.51583 on 1 procs for 829 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 = -1971.91588934 -1971.91946089 -1971.91946089 Force two-norm initial, final = 5.3792 1.63813e-10 Force max component initial, final = 3.25433 3.68156e-11 Final line search alpha, max atom move = 1 3.68156e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9313 | 1.9313 | 1.9313 | 0.0 | 76.77 Neigh | 0.2048 | 0.2048 | 0.2048 | 0.0 | 8.14 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 4.15 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.04 Other | | 0.2741 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 336379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336379 -1971.3129 -1971.3129 3307.8002 -3976.6628 4095.7232 9804.3402 -1971.3129 0 336400 -1971.3374 -1971.3374 746.01072 1422.642 885.07822 -69.688069 -1971.3374 0 336500 -1971.3405 -1971.3405 4.7389031 -37.000174 -54.692021 105.9089 -1971.3405 0 336600 -1971.3406 -1971.3406 10.355 19.344512 1.2537264 10.466761 -1971.3406 0 336700 -1971.3406 -1971.3406 0.64980402 4.3550416 -0.67556615 -1.7300634 -1971.3406 0 336800 -1971.3406 -1971.3406 0.32492652 1.2230756 -0.76076909 0.51247306 -1971.3406 0 336900 -1971.3406 -1971.3406 0.30465605 0.63695854 0.055172207 0.22183741 -1971.3406 0 337000 -1971.3406 -1971.3406 0.10067795 0.18137173 0.12702406 -0.0063619533 -1971.3406 0 337100 -1971.3406 -1971.3406 -0.020536668 -0.022582644 -0.020233732 -0.018793626 -1971.3406 0 337200 -1971.3406 -1971.3406 -1.2076941e-05 -1.4633383e-05 1.4090418e-05 -3.5687858e-05 -1971.3406 0 337300 -1971.3406 -1971.3406 6.9139786e-07 1.2280287e-06 2.7137643e-07 5.7478846e-07 -1971.3406 0 337400 -1971.3406 -1971.3406 4.7087263e-08 5.7232418e-08 5.6525503e-08 2.7503868e-08 -1971.3406 0 337429 -1971.3406 -1971.3406 1.2476064e-08 1.1810533e-08 8.3142024e-08 -5.7524365e-08 -1971.3406 0 Loop time of 1.99342 on 1 procs for 1050 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 = -1971.31291959 -1971.34056189 -1971.34056189 Force two-norm initial, final = 10.2303 1.10162e-10 Force max component initial, final = 8.5007 7.20903e-11 Final line search alpha, max atom move = 1 7.20903e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5877 | 1.5877 | 1.5877 | 0.0 | 79.65 Neigh | 0.13767 | 0.13767 | 0.13767 | 0.0 | 6.91 Comm | 0.07775 | 0.07775 | 0.07775 | 0.0 | 3.90 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.06 Other | | 0.1888 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 Neighbor list builds = 126 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 : 337429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337429 -1970.5868 -1970.5868 4335.452 901.85379 -83.71734 12188.219 -1970.5868 0 337500 -1970.6267 -1970.6267 -290.5099 152.60918 -696.74823 -327.39064 -1970.6267 0 337600 -1970.6272 -1970.6272 -37.963562 -99.691641 -69.046442 54.847396 -1970.6272 0 337700 -1970.6272 -1970.6272 -2.7710111 -14.2941 -1.6189727 7.6000391 -1970.6272 0 337800 -1970.6272 -1970.6272 -1.6060808 -7.2476788 0.93211946 1.4973168 -1970.6272 0 337900 -1970.6272 -1970.6272 0.96374858 -1.962092 2.6873946 2.1659432 -1970.6272 0 338000 -1970.6272 -1970.6272 0.35302622 -0.077379297 -0.73956026 1.8760182 -1970.6272 0 338100 -1970.6272 -1970.6272 -0.33001216 -0.89019022 0.11924377 -0.21909003 -1970.6272 0 338200 -1970.6272 -1970.6272 -0.023923337 -0.06847831 0.21091748 -0.21420918 -1970.6272 0 338300 -1970.6272 -1970.6272 -0.051393521 -0.046429736 -0.062546703 -0.045204124 -1970.6272 0 338400 -1970.6272 -1970.6272 -0.047701749 -0.059644645 -0.041252667 -0.042207933 -1970.6272 0 338500 -1970.6272 -1970.6272 -0.00040344299 0.0055343608 -0.0069728512 0.00022816145 -1970.6272 0 338600 -1970.6272 -1970.6272 -0.00039104238 0.00020184947 -0.00038156166 -0.00099341495 -1970.6272 0 338700 -1970.6272 -1970.6272 -2.4977845e-07 1.4122684e-06 -1.946653e-06 -2.1495072e-07 -1970.6272 0 338774 -1970.6272 -1970.6272 2.6744914e-07 3.1481224e-07 2.0831737e-07 2.7921783e-07 -1970.6272 0 Loop time of 3.10997 on 1 procs for 1345 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 = -1970.58683553 -1970.62724126 -1970.62724126 Force two-norm initial, final = 11.1454 4.14238e-10 Force max component initial, final = 10.5696 2.73076e-10 Final line search alpha, max atom move = 1 2.73076e-10 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4927 | 2.4927 | 2.4927 | 0.0 | 80.15 Neigh | 0.22637 | 0.22637 | 0.22637 | 0.0 | 7.28 Comm | 0.10344 | 0.10344 | 0.10344 | 0.0 | 3.33 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.05 Other | | 0.2856 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 338774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338774 -1969.6854 -1969.6854 5405.7019 -3141.9616 3645.5162 15713.551 -1969.6854 0 338800 -1969.745 -1969.745 87.210859 133.11771 -204.66253 333.1774 -1969.745 0 338900 -1969.75 -1969.75 210.91219 97.765836 200.89722 334.07351 -1969.75 0 339000 -1969.7501 -1969.7501 -5.4968121 -3.5278301 -17.928617 4.9660112 -1969.7501 0 339100 -1969.7501 -1969.7501 5.1495038 2.4092814 11.999597 1.0396328 -1969.7501 0 339200 -1969.7501 -1969.7501 2.1754274 -5.7785915 10.867731 1.4371422 -1969.7501 0 339300 -1969.7501 -1969.7501 0.79369232 1.5817759 -0.086304688 0.88560574 -1969.7501 0 339400 -1969.7501 -1969.7501 -0.45115793 0.34683727 -0.89663483 -0.80367624 -1969.7501 0 339500 -1969.7501 -1969.7501 -0.13268921 -0.11456624 -0.14650158 -0.13699983 -1969.7501 0 339600 -1969.7501 -1969.7501 -0.0024387913 -0.0040094843 -0.00026146655 -0.0030454232 -1969.7501 0 339700 -1969.7501 -1969.7501 -1.8801231e-06 -4.4897807e-06 -1.6467694e-06 4.961807e-07 -1969.7501 0 339800 -1969.7501 -1969.7501 2.106576e-07 1.6783875e-07 3.0274986e-07 1.613842e-07 -1969.7501 0 339857 -1969.7501 -1969.7501 -2.8488948e-08 -5.9874487e-08 3.8039273e-09 -2.9396284e-08 -1969.7501 0 Loop time of 2.67078 on 1 procs for 1083 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 = -1969.68539389 -1969.75007034 -1969.75007034 Force two-norm initial, final = 14.9156 6.85534e-11 Force max component initial, final = 13.6302 5.1961e-11 Final line search alpha, max atom move = 1 5.1961e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0473 | 2.0473 | 2.0473 | 0.0 | 76.65 Neigh | 0.27726 | 0.27726 | 0.27726 | 0.0 | 10.38 Comm | 0.087856 | 0.087856 | 0.087856 | 0.0 | 3.29 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.05 Other | | 0.2569 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 339857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339857 -1968.7773 -1968.7773 5626.0406 -2884.2704 3329.1157 16433.276 -1968.7773 0 339900 -1968.8428 -1968.8428 -372.09469 928.68498 -1508.8446 -536.1244 -1968.8428 0 340000 -1968.8466 -1968.8466 -2.6659715 -1.7199479 -26.362823 20.084856 -1968.8466 0 340100 -1968.8466 -1968.8466 3.423022 5.0914288 3.9734889 1.2041483 -1968.8466 0 340200 -1968.8466 -1968.8466 21.284628 32.331332 10.731281 20.791271 -1968.8466 0 340300 -1968.8466 -1968.8466 -0.088136268 -0.25945908 0.089076709 -0.094026435 -1968.8466 0 340400 -1968.8466 -1968.8466 -0.073750652 -0.062753149 -0.08162155 -0.076877256 -1968.8466 0 340500 -1968.8466 -1968.8466 -0.42484354 -0.32809056 -0.39339688 -0.55304319 -1968.8466 0 340600 -1968.8466 -1968.8466 -0.14041883 0.02272679 -0.097275652 -0.34670763 -1968.8466 0 340700 -1968.8466 -1968.8466 0.00011963923 0.0018043703 -0.0034015155 0.0019560628 -1968.8466 0 340800 -1968.8466 -1968.8466 2.8883476e-06 2.4281942e-05 -2.8687808e-05 1.3070909e-05 -1968.8466 0 340900 -1968.8466 -1968.8466 -5.1253528e-07 1.0175714e-06 -1.519629e-06 -1.0355482e-06 -1968.8466 0 340991 -1968.8466 -1968.8466 1.1606534e-07 9.1420737e-08 7.5757538e-08 1.8101775e-07 -1968.8466 0 Loop time of 2.27055 on 1 procs for 1134 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 = -1968.77733323 -1968.8465996 -1968.8465996 Force two-norm initial, final = 15.4472 2.01039e-10 Force max component initial, final = 14.259 1.57059e-10 Final line search alpha, max atom move = 1 1.57059e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7386 | 1.7386 | 1.7386 | 0.0 | 76.57 Neigh | 0.27094 | 0.27094 | 0.27094 | 0.0 | 11.93 Comm | 0.074125 | 0.074125 | 0.074125 | 0.0 | 3.26 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.05 Other | | 0.1855 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 340991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340991 -1967.9491 -1967.9491 5219.0768 -2555.1677 2885.6084 15326.79 -1967.9491 0 341000 -1967.9946 -1967.9946 1035.083 9713.9762 -1332.7646 -5275.9627 -1967.9946 0 341100 -1968.0088 -1968.0088 -958.91518 -535.60045 -819.73695 -1521.4081 -1968.0088 0 341200 -1968.0091 -1968.0091 4.0280386 0.87649338 -0.094605635 11.302228 -1968.0091 0 341300 -1968.0092 -1968.0092 -50.481215 -76.240757 -43.281382 -31.921505 -1968.0092 0 341400 -1968.0092 -1968.0092 -0.91687868 -2.1000544 0.1593944 -0.80997601 -1968.0092 0 341500 -1968.0092 -1968.0092 -0.055545689 0.018611625 -0.35580509 0.1705564 -1968.0092 0 341600 -1968.0092 -1968.0092 -0.033877269 -0.069794065 -0.076453543 0.044615802 -1968.0092 0 341700 -1968.0092 -1968.0092 0.00015939623 0.0053995526 0.0016759179 -0.0065972818 -1968.0092 0 341800 -1968.0092 -1968.0092 9.1056918e-08 2.7823584e-07 5.7794567e-07 -5.8301075e-07 -1968.0092 0 341852 -1968.0092 -1968.0092 8.9305441e-08 -9.6269972e-08 2.0896488e-08 3.4328981e-07 -1968.0092 0 Loop time of 2.22551 on 1 procs for 861 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 = -1967.94913199 -1968.00915893 -1968.00915893 Force two-norm initial, final = 14.3524 3.1152e-10 Force max component initial, final = 13.3034 2.97958e-10 Final line search alpha, max atom move = 1 2.97958e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.718 | 1.718 | 1.718 | 0.0 | 77.20 Neigh | 0.23196 | 0.23196 | 0.23196 | 0.0 | 10.42 Comm | 0.075725 | 0.075725 | 0.075725 | 0.0 | 3.40 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.04 Other | | 0.1984 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341852 -1967.2435 -1967.2435 4517.2888 -2074.0769 2363.9097 13262.034 -1967.2435 0 341900 -1967.2859 -1967.2859 -184.47476 315.84549 -150.58116 -718.68861 -1967.2859 0 342000 -1967.2882 -1967.2882 -30.806443 -37.254372 -36.836402 -18.328556 -1967.2882 0 342100 -1967.2884 -1967.2884 4.7595137 2.8130668 3.77502 7.6904543 -1967.2884 0 342200 -1967.2884 -1967.2884 -3.6261719 3.4377866 -11.248257 -3.0680448 -1967.2884 0 342300 -1967.2884 -1967.2884 -0.42310678 0.28327025 -0.92040421 -0.63218637 -1967.2884 0 342400 -1967.2884 -1967.2884 -0.23676258 0.34695396 -0.17024946 -0.88699222 -1967.2884 0 342500 -1967.2884 -1967.2884 -0.4423347 -0.88863257 0.063504278 -0.5018758 -1967.2884 0 342600 -1967.2884 -1967.2884 -0.0044969519 0.01988266 -0.025915619 -0.0074578968 -1967.2884 0 342700 -1967.2884 -1967.2884 -7.294956e-05 -0.00062266609 0.00029865771 0.0001051597 -1967.2884 0 342800 -1967.2884 -1967.2884 -2.2414285e-05 -0.00056847245 0.00045829136 4.2938237e-05 -1967.2884 0 342900 -1967.2884 -1967.2884 -3.654402e-07 2.2323163e-06 3.8854522e-06 -7.2140891e-06 -1967.2884 0 342958 -1967.2884 -1967.2884 4.6004687e-07 1.5231381e-06 1.7491974e-06 -1.8921949e-06 -1967.2884 0 Loop time of 4.12329 on 1 procs for 1106 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 = -1967.24350803 -1967.28838946 -1967.28838946 Force two-norm initial, final = 12.3756 2.62319e-09 Force max component initial, final = 11.5149 1.64288e-09 Final line search alpha, max atom move = 1 1.64288e-09 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0573 | 3.0573 | 3.0573 | 0.0 | 74.15 Neigh | 0.52087 | 0.52087 | 0.52087 | 0.0 | 12.63 Comm | 0.12197 | 0.12197 | 0.12197 | 0.0 | 2.96 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.03 Other | | 0.4216 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 215 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 : 342958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342958 -1966.6831 -1966.6831 3591.0879 -1590.319 1812.0137 10551.569 -1966.6831 0 343000 -1966.711 -1966.711 -483.84837 -538.36811 187.23487 -1100.4119 -1966.711 0 343100 -1966.7121 -1966.7121 14.196943 37.980707 24.851785 -20.241662 -1966.7121 0 343200 -1966.7121 -1966.7121 -2.0745509 -3.2593184 -2.2436599 -0.72067431 -1966.7121 0 343300 -1966.7121 -1966.7121 -10.432385 -1.437309 -19.618873 -10.240974 -1966.7121 0 343400 -1966.7121 -1966.7121 -0.1085422 1.9891229 -1.5654981 -0.74925143 -1966.7121 0 343500 -1966.7121 -1966.7121 -0.01345218 -0.022225875 -0.011729831 -0.0064008326 -1966.7121 0 343600 -1966.7121 -1966.7121 -5.5942432e-06 2.2134091e-05 -5.6871358e-05 1.7954537e-05 -1966.7121 0 343700 -1966.7121 -1966.7121 -1.3271621e-07 -1.5719179e-07 -1.6543432e-07 -7.5522527e-08 -1966.7121 0 343798 -1966.7121 -1966.7121 8.2990132e-08 1.0617289e-07 1.4198052e-08 1.2859945e-07 -1966.7121 0 Loop time of 2.81821 on 1 procs for 840 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 = -1966.68314199 -1966.71211917 -1966.71211917 Force two-norm initial, final = 9.83025 1.57338e-10 Force max component initial, final = 9.16414 1.11688e-10 Final line search alpha, max atom move = 1 1.11688e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9924 | 1.9924 | 1.9924 | 0.0 | 70.70 Neigh | 0.41234 | 0.41234 | 0.41234 | 0.0 | 14.63 Comm | 0.13151 | 0.13151 | 0.13151 | 0.0 | 4.67 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.04 Other | | 0.2808 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 343798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343798 -1966.2777 -1966.2777 2507.7716 -1233.8272 1238.3371 7518.8049 -1966.2777 0 343800 -1966.2788 -1966.2788 301.6623 1434.1321 861.24011 -1390.3853 -1966.2788 0 343900 -1966.2928 -1966.2928 -57.796561 -64.763477 -17.151042 -91.475166 -1966.2928 0 344000 -1966.2929 -1966.2929 -7.2399763 -24.577835 13.886476 -11.02857 -1966.2929 0 344100 -1966.2929 -1966.2929 2.5642451 4.1040996 0.3986611 3.1899747 -1966.2929 0 344200 -1966.2929 -1966.2929 -0.45640462 -0.47561928 -0.34896744 -0.54462713 -1966.2929 0 344300 -1966.2929 -1966.2929 0.00074434235 0.00069964048 0.00093435318 0.00059903337 -1966.2929 0 344400 -1966.2929 -1966.2929 2.2660846e-06 3.6504057e-06 1.4007258e-06 1.7471224e-06 -1966.2929 0 344448 -1966.2929 -1966.2929 -1.0714818e-09 2.8303837e-08 -7.4533216e-09 -2.4064961e-08 -1966.2929 0 Loop time of 1.73831 on 1 procs for 650 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 = -1966.2777263 -1966.2929228 -1966.2929228 Force two-norm initial, final = 7.01871 6.30469e-11 Force max component initial, final = 6.53168 2.45928e-11 Final line search alpha, max atom move = 1 2.45928e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2414 | 1.2414 | 1.2414 | 0.0 | 71.41 Neigh | 0.25397 | 0.25397 | 0.25397 | 0.0 | 14.61 Comm | 0.062122 | 0.062122 | 0.062122 | 0.0 | 3.57 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.04 Other | | 0.1798 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 344448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344448 -1966.0312 -1966.0312 1581.1389 -673.74284 787.75 4629.4095 -1966.0312 0 344500 -1966.0368 -1966.0368 28.77671 2.7037632 74.888127 8.7382401 -1966.0368 0 344600 -1966.037 -1966.037 37.702794 61.929447 21.194405 29.98453 -1966.037 0 344700 -1966.037 -1966.037 -1.3536526 -6.98735 1.0828502 1.8435419 -1966.037 0 344800 -1966.037 -1966.037 2.1461448 0.79371844 4.501851 1.1428651 -1966.037 0 344900 -1966.037 -1966.037 -0.1879078 -0.20659737 -0.32123184 -0.035894173 -1966.037 0 345000 -1966.037 -1966.037 -0.048095485 -0.10205267 0.066398429 -0.10863222 -1966.037 0 345100 -1966.037 -1966.037 -0.0049460142 -0.016730472 -0.015988292 0.017880721 -1966.037 0 345200 -1966.037 -1966.037 -0.00032157712 -0.0015550609 -1.4180254e-05 0.00060450981 -1966.037 0 345251 -1966.037 -1966.037 1.3162196e-06 -4.6939317e-06 4.2977103e-06 4.3448802e-06 -1966.037 0 Loop time of 2.83574 on 1 procs for 803 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 = -1966.03124819 -1966.03701694 -1966.03701694 Force two-norm initial, final = 4.31117 1.57511e-08 Force max component initial, final = 4.02231 4.07886e-09 Final line search alpha, max atom move = 1 4.07886e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1414 | 2.1414 | 2.1414 | 0.0 | 75.51 Neigh | 0.25927 | 0.25927 | 0.25927 | 0.0 | 9.14 Comm | 0.15283 | 0.15283 | 0.15283 | 0.0 | 5.39 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.03 Other | | 0.2812 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 345251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345251 -1965.9445 -1965.9445 549.33295 -308.80132 270.08247 1686.7177 -1965.9445 0 345300 -1965.9452 -1965.9452 11.578327 192.58233 -98.362278 -59.485072 -1965.9452 0 345400 -1965.9453 -1965.9453 -8.5694371 3.4584083 1.4742719 -30.640992 -1965.9453 0 345500 -1965.9453 -1965.9453 -1.0372635 -0.061385995 -2.5797549 -0.47064974 -1965.9453 0 345600 -1965.9453 -1965.9453 -0.31639043 -0.32716216 -0.4423095 -0.17969962 -1965.9453 0 345700 -1965.9453 -1965.9453 0.0071846348 -0.0053194641 0.014150698 0.01272267 -1965.9453 0 345800 -1965.9453 -1965.9453 -0.0080873406 -0.0099653055 -0.0048001795 -0.0094965368 -1965.9453 0 345900 -1965.9453 -1965.9453 0.00062057641 0.00029674584 0.0014894599 7.5523512e-05 -1965.9453 0 346000 -1965.9453 -1965.9453 -3.0416055e-06 -2.6432395e-06 -3.1503056e-06 -3.3312713e-06 -1965.9453 0 346100 -1965.9453 -1965.9453 -1.755678e-07 -4.0984294e-07 -3.1279843e-07 1.9593797e-07 -1965.9453 0 346171 -1965.9453 -1965.9453 -9.6497776e-08 -2.4272841e-08 -1.7275653e-07 -9.2463953e-08 -1965.9453 0 Loop time of 2.53301 on 1 procs for 920 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 = -1965.94448947 -1965.94525269 -1965.94525269 Force two-norm initial, final = 1.57513 1.72701e-10 Force max component initial, final = 1.46568 1.50122e-10 Final line search alpha, max atom move = 1 1.50122e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0129 | 2.0129 | 2.0129 | 0.0 | 79.47 Neigh | 0.18971 | 0.18971 | 0.18971 | 0.0 | 7.49 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 4.29 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.04 Other | | 0.2204 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 346171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346171 -1966.0167 -1966.0167 -461.33167 176.69673 -221.49708 -1339.1947 -1966.0167 0 346200 -1966.0171 -1966.0171 -38.833721 -60.675832 5.0490095 -60.87434 -1966.0171 0 346300 -1966.0171 -1966.0171 -3.3811402 -19.109865 1.5935516 7.3728931 -1966.0171 0 346400 -1966.0171 -1966.0171 -0.44059726 -0.57900596 -0.4842246 -0.25856123 -1966.0171 0 346463 -1966.0171 -1966.0171 0.35899729 0.72885315 -0.0069066038 0.35504531 -1966.0171 0 Loop time of 1.195 on 1 procs for 292 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 = -1966.01669978 -1966.01714505 -1966.01714505 Force two-norm initial, final = 1.23616 0.000857254 Force max component initial, final = 1.16374 0.000633341 Final line search alpha, max atom move = 1 0.000633341 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79432 | 0.79432 | 0.79432 | 0.0 | 66.47 Neigh | 0.23791 | 0.23791 | 0.23791 | 0.0 | 19.91 Comm | 0.045016 | 0.045016 | 0.045016 | 0.0 | 3.77 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.03 Other | | 0.1174 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 346463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346463 -1966.2486 -1966.2486 -1278.9304 724.34779 -640.90981 -3920.2291 -1966.2486 0 346500 -1966.2529 -1966.2529 164.8626 5.342925 -250.67785 739.92272 -1966.2529 0 346600 -1966.2531 -1966.2531 -22.414866 -87.731433 17.765226 2.72161 -1966.2531 0 346700 -1966.2531 -1966.2531 -0.41835877 0.20177838 -0.62678849 -0.8300662 -1966.2531 0 346800 -1966.2531 -1966.2531 0.24351195 0.45250862 -0.053316054 0.33134327 -1966.2531 0 346900 -1966.2531 -1966.2531 -0.026584473 0.037581065 0.038230531 -0.15556501 -1966.2531 0 346911 -1966.2531 -1966.2531 0.20956345 0.13531009 0.043075556 0.45030471 -1966.2531 0 Loop time of 1.36098 on 1 procs for 448 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 = -1966.24855228 -1966.25313778 -1966.25313778 Force two-norm initial, final = 3.6757 0.00045481 Force max component initial, final = 3.40652 0.000391299 Final line search alpha, max atom move = 1 0.000391299 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93081 | 0.93081 | 0.93081 | 0.0 | 68.39 Neigh | 0.1997 | 0.1997 | 0.1997 | 0.0 | 14.67 Comm | 0.065912 | 0.065912 | 0.065912 | 0.0 | 4.84 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.04 Other | | 0.1639 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346911 -1966.639 -1966.639 -2166.3752 1123.3448 -1027.9012 -6594.5692 -1966.639 0 347000 -1966.6519 -1966.6519 -129.66486 -209.18167 -76.160747 -103.65216 -1966.6519 0 347100 -1966.652 -1966.652 6.1880515 0.60010682 52.747157 -34.783109 -1966.652 0 347200 -1966.652 -1966.652 -3.5252524 -0.10435312 -0.80292678 -9.6684772 -1966.652 0 347300 -1966.652 -1966.652 1.7672629 -0.21913559 5.984473 -0.4635487 -1966.652 0 347400 -1966.652 -1966.652 0.0065337779 0.031077606 0.10067098 -0.11214725 -1966.652 0 347500 -1966.652 -1966.652 0.00076817517 -0.0088962535 0.024171058 -0.012970279 -1966.652 0 347600 -1966.652 -1966.652 -0.0059435998 -0.0094092437 3.0705414e-06 -0.0084246264 -1966.652 0 347700 -1966.652 -1966.652 -2.5706306e-07 2.0770796e-06 7.841676e-07 -3.6324364e-06 -1966.652 0 347722 -1966.652 -1966.652 -2.2699732e-07 -3.4370551e-07 -3.5759751e-07 2.0311052e-08 -1966.652 0 Loop time of 2.04094 on 1 procs for 811 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 = -1966.63900403 -1966.6519653 -1966.6519653 Force two-norm initial, final = 6.15818 6.2344e-10 Force max component initial, final = 5.72986 3.10663e-10 Final line search alpha, max atom move = 1 3.10663e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5042 | 1.5042 | 1.5042 | 0.0 | 73.70 Neigh | 0.27465 | 0.27465 | 0.27465 | 0.0 | 13.46 Comm | 0.068569 | 0.068569 | 0.068569 | 0.0 | 3.36 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.05 Other | | 0.1923 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 347722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347722 -1967.1841 -1967.1841 -3083.8707 1475.7823 -1437.0958 -9290.2984 -1967.1841 0 347800 -1967.2085 -1967.2085 -166.89539 -506.59674 -18.77323 24.6838 -1967.2085 0 347900 -1967.2091 -1967.2091 -3.513652 -2.0960068 6.4206885 -14.865638 -1967.2091 0 348000 -1967.2092 -1967.2092 5.0997405 -0.68033696 -5.9634027 21.942961 -1967.2092 0 348100 -1967.2092 -1967.2092 -0.46246349 1.4154144 2.88402 -5.6868249 -1967.2092 0 348200 -1967.2092 -1967.2092 -0.087269108 -0.9256816 1.0456292 -0.38175494 -1967.2092 0 348300 -1967.2092 -1967.2092 -0.054898634 -0.10243203 0.027894747 -0.090158617 -1967.2092 0 348375 -1967.2092 -1967.2092 0.15614834 -0.039665897 0.37803083 0.13008009 -1967.2092 0 Loop time of 1.97577 on 1 procs for 653 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.18410468 -1967.20915412 -1967.20915412 Force two-norm initial, final = 8.64213 0.000380639 Force max component initial, final = 8.07082 0.000328344 Final line search alpha, max atom move = 1 0.000328344 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4162 | 1.4162 | 1.4162 | 0.0 | 71.68 Neigh | 0.25697 | 0.25697 | 0.25697 | 0.0 | 13.01 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 5.57 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.04 Other | | 0.1915 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 348375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348375 -1967.8732 -1967.8732 -3956.4026 1769.7742 -2021.5123 -11617.47 -1967.8732 0 348400 -1967.9086 -1967.9086 -677.4563 -2148.483 -62.792817 178.9069 -1967.9086 0 348500 -1967.9127 -1967.9127 17.496478 -33.71119 73.191704 13.00892 -1967.9127 0 348600 -1967.9128 -1967.9128 3.8107537 -5.5487249 18.402146 -1.4211604 -1967.9128 0 348700 -1967.9128 -1967.9128 -15.253586 -15.22571 -14.365046 -16.170002 -1967.9128 0 348800 -1967.9128 -1967.9128 0.92377847 1.7381254 -4.0231739 5.0563839 -1967.9128 0 348900 -1967.9128 -1967.9128 0.082416451 0.23230569 0.39911858 -0.38417492 -1967.9128 0 349000 -1967.9128 -1967.9128 0.0087685338 -0.022688842 -8.1902828e-05 0.049076346 -1967.9128 0 349012 -1967.9128 -1967.9128 0.0086402332 0.0082816622 -0.041405619 0.059044656 -1967.9128 0 Loop time of 2.20258 on 1 procs for 637 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 = -1967.87323969 -1967.91276541 -1967.91276541 Force two-norm initial, final = 10.8224 7.67553e-05 Force max component initial, final = 10.0903 5.12843e-05 Final line search alpha, max atom move = 1 5.12843e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5766 | 1.5766 | 1.5766 | 0.0 | 71.58 Neigh | 0.38632 | 0.38632 | 0.38632 | 0.0 | 17.54 Comm | 0.08632 | 0.08632 | 0.08632 | 0.0 | 3.92 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.04 Other | | 0.1523 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 349012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349012 -1968.685 -1968.685 -4539.878 2167.4477 -2441.0044 -13346.077 -1968.685 0 349100 -1968.7371 -1968.7371 -35.10764 316.17771 222.34985 -643.85048 -1968.7371 0 349200 -1968.7383 -1968.7383 -17.70957 69.31892 -22.780838 -99.666791 -1968.7383 0 349300 -1968.7383 -1968.7383 0.45161851 2.9275777 0.042891213 -1.6156134 -1968.7383 0 349400 -1968.7383 -1968.7383 -0.21537574 -0.58387103 -0.26428749 0.2020313 -1968.7383 0 349448 -1968.7383 -1968.7383 -0.63296468 -0.073516183 -0.95136916 -0.8740087 -1968.7383 0 Loop time of 1.31165 on 1 procs for 436 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 = -1968.68497818 -1968.73829923 -1968.73829923 Force two-norm initial, final = 12.4719 0.00112506 Force max component initial, final = 11.5885 0.00082586 Final line search alpha, max atom move = 1 0.00082586 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88052 | 0.88052 | 0.88052 | 0.0 | 67.13 Neigh | 0.25412 | 0.25412 | 0.25412 | 0.0 | 19.37 Comm | 0.051904 | 0.051904 | 0.051904 | 0.0 | 3.96 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.04 Other | | 0.1245 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 349448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349448 -1969.5766 -1969.5766 -4984.146 2431.5369 -2843.7499 -14540.225 -1969.5766 0 349500 -1969.6362 -1969.6362 -144.61914 -772.83773 -402.49066 741.47098 -1969.6362 0 349600 -1969.6393 -1969.6393 -4.6899158 -184.55461 -351.0702 521.55506 -1969.6393 0 349700 -1969.6395 -1969.6395 67.710531 57.752142 87.671509 57.707943 -1969.6395 0 349800 -1969.6395 -1969.6395 -3.0692055 -4.9557193 -3.3252191 -0.92667804 -1969.6395 0 349900 -1969.6395 -1969.6395 -0.86711136 -0.65317625 -0.56777258 -1.3803853 -1969.6395 0 350000 -1969.6395 -1969.6395 -0.013778351 0.035854595 -0.027147687 -0.050041962 -1969.6395 0 350100 -1969.6395 -1969.6395 -0.030250468 0.016324371 -0.021410982 -0.085664792 -1969.6395 0 350200 -1969.6395 -1969.6395 0.00016437825 0.0015992117 -0.0013543511 0.00024827414 -1969.6395 0 350300 -1969.6395 -1969.6395 -1.7825346e-06 -2.1534762e-06 -1.2510262e-06 -1.9431014e-06 -1969.6395 0 350374 -1969.6395 -1969.6395 -1.3774381e-08 -2.6041089e-08 -3.6023874e-09 -1.1679665e-08 -1969.6395 0 Loop time of 2.42639 on 1 procs for 926 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 = -1969.57656699 -1969.63948839 -1969.63948839 Force two-norm initial, final = 13.6122 6.10814e-11 Force max component initial, final = 12.6214 2.2594e-11 Final line search alpha, max atom move = 1 2.2594e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7749 | 1.7749 | 1.7749 | 0.0 | 73.15 Neigh | 0.37796 | 0.37796 | 0.37796 | 0.0 | 15.58 Comm | 0.076298 | 0.076298 | 0.076298 | 0.0 | 3.14 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.05 Other | | 0.1958 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 254 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 : 350374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350374 -1970.4698 -1970.4698 -4823.6877 2770.418 -3208.5145 -14032.967 -1970.4698 0 350400 -1970.5251 -1970.5251 -4714.8729 -3460.4458 -4148.3999 -6535.7729 -1970.5251 0 350500 -1970.5303 -1970.5303 17.324747 33.949441 95.491723 -77.466924 -1970.5303 0 350600 -1970.5304 -1970.5304 133.92967 123.43553 84.410399 193.94309 -1970.5304 0 350700 -1970.5304 -1970.5304 -5.2169774 -14.215227 -4.7338889 3.2981833 -1970.5304 0 350800 -1970.5304 -1970.5304 5.9297124 8.4835456 1.8033829 7.5022086 -1970.5304 0 350900 -1970.5304 -1970.5304 -0.02356621 -0.0070164189 0.061073372 -0.12475558 -1970.5304 0 351000 -1970.5304 -1970.5304 -0.002218356 -0.012349866 0.023077739 -0.017382942 -1970.5304 0 351100 -1970.5304 -1970.5304 0.0006424717 0.00070524551 0.00055159338 0.0006705762 -1970.5304 0 351200 -1970.5304 -1970.5304 -1.9765298e-07 -1.4142001e-07 -6.8405353e-07 2.3251462e-07 -1970.5304 0 351217 -1970.5304 -1970.5304 9.6680727e-09 2.9780674e-08 2.6971472e-08 -2.7747928e-08 -1970.5304 0 Loop time of 3.3708 on 1 procs for 843 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 = -1970.46975338 -1970.53040312 -1970.53040312 Force two-norm initial, final = 13.2975 6.81941e-11 Force max component initial, final = 12.1769 2.58293e-11 Final line search alpha, max atom move = 1 2.58293e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5271 | 2.5271 | 2.5271 | 0.0 | 74.97 Neigh | 0.45826 | 0.45826 | 0.45826 | 0.0 | 13.60 Comm | 0.096035 | 0.096035 | 0.096035 | 0.0 | 2.85 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.03 Other | | 0.2879 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 351217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351217 -1971.2357 -1971.2357 -4088.4278 2907.4643 -3260.7356 -11912.012 -1971.2357 0 351300 -1971.2785 -1971.2785 -907.90575 -1025.2974 -1311.5876 -386.8322 -1971.2785 0 351400 -1971.2791 -1971.2791 -3.7057473 6.340184 -7.5911255 -9.8663004 -1971.2791 0 351500 -1971.2791 -1971.2791 -3.3772932 -5.2709057 -4.3938229 -0.46715094 -1971.2791 0 351600 -1971.2791 -1971.2791 -0.1894998 -0.20167146 -0.18024293 -0.18658502 -1971.2791 0 351700 -1971.2791 -1971.2791 0.016593149 0.056142661 -0.03128069 0.024917477 -1971.2791 0 351800 -1971.2791 -1971.2791 -0.19575468 -0.24956325 -0.15545678 -0.182244 -1971.2791 0 351900 -1971.2791 -1971.2791 -0.091646245 -0.14692025 -0.036090063 -0.091928419 -1971.2791 0 352000 -1971.2791 -1971.2791 -0.0014541885 -0.0061146649 -0.0039663689 0.0057184683 -1971.2791 0 352100 -1971.2791 -1971.2791 1.3807588e-05 4.015007e-05 -1.8174256e-05 1.9446951e-05 -1971.2791 0 352200 -1971.2791 -1971.2791 1.9986076e-08 -7.2345439e-09 5.079251e-08 1.6400262e-08 -1971.2791 0 352300 -1971.2791 -1971.2791 -1.0690205e-07 -7.0467663e-08 -1.2070247e-07 -1.2953603e-07 -1971.2791 0 352307 -1971.2791 -1971.2791 -7.5040247e-08 -1.0037007e-07 -1.8154616e-07 5.6795489e-08 -1971.2791 0 Loop time of 4.49282 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 = -1971.23569594 -1971.27910424 -1971.27910424 Force two-norm initial, final = 11.4874 1.88911e-10 Force max component initial, final = 10.3332 1.57461e-10 Final line search alpha, max atom move = 1 1.57461e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5031 | 3.5031 | 3.5031 | 0.0 | 77.97 Neigh | 0.44361 | 0.44361 | 0.44361 | 0.0 | 9.87 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 2.67 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.03 Other | | 0.4245 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 168 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 : 352307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352307 -1971.7009 -1971.7009 -2344.0397 3069.8527 -3092.5732 -7009.3985 -1971.7009 0 352400 -1971.7162 -1971.7162 -478.80538 -369.47441 -531.35972 -535.58202 -1971.7162 0 352500 -1971.7164 -1971.7164 -1.8319568 -6.4840383 5.3912283 -4.4030604 -1971.7164 0 352600 -1971.7164 -1971.7164 -3.6787795 0.72065147 -3.5955313 -8.1614586 -1971.7164 0 352700 -1971.7164 -1971.7164 -1.5972254 -2.4683843 -0.8678604 -1.4554315 -1971.7164 0 352800 -1971.7164 -1971.7164 -0.4942449 -0.031414858 0.90943433 -2.3607542 -1971.7164 0 352900 -1971.7164 -1971.7164 0.26986574 0.35747425 0.38022736 0.071895596 -1971.7164 0 353000 -1971.7164 -1971.7164 -0.36462387 -0.30662081 -0.20547132 -0.58177946 -1971.7164 0 353100 -1971.7164 -1971.7164 0.0069378329 0.0059215089 0.024241259 -0.009349269 -1971.7164 0 353200 -1971.7164 -1971.7164 0.00012940785 0.00015021781 0.0002296084 8.3973277e-06 -1971.7164 0 353300 -1971.7164 -1971.7164 1.0313129e-07 4.2059374e-07 -3.1823403e-07 2.0703415e-07 -1971.7164 0 353400 -1971.7164 -1971.7164 3.6790885e-07 4.9049749e-07 7.4625798e-07 -1.3302892e-07 -1971.7164 0 353447 -1971.7164 -1971.7164 2.6548099e-08 5.0769232e-08 -1.160394e-08 4.0479003e-08 -1971.7164 0 Loop time of 4.6013 on 1 procs for 1140 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 = -1971.70087744 -1971.71636321 -1971.71636321 Force two-norm initial, final = 7.42651 7.73453e-11 Force max component initial, final = 6.07876 4.40144e-11 Final line search alpha, max atom move = 1 4.40144e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6754 | 3.6754 | 3.6754 | 0.0 | 79.88 Neigh | 0.35031 | 0.35031 | 0.35031 | 0.0 | 7.61 Comm | 0.1674 | 0.1674 | 0.1674 | 0.0 | 3.64 Output | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.02 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.03 Other | | 0.4058 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 353447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353447 -1971.6882 -1971.6882 212.34061 2947.3433 -2599.5948 289.27338 -1971.6882 0 353500 -1971.6885 -1971.6885 -3.9306302 -5.2104534 2.8506805 -9.4321177 -1971.6885 0 353600 -1971.6885 -1971.6885 -0.39995192 -0.61511204 -0.81455226 0.22980855 -1971.6885 0 353700 -1971.6885 -1971.6885 0.10753325 0.20596507 0.27444099 -0.15780629 -1971.6885 0 353800 -1971.6885 -1971.6885 -0.00071877997 0.10410427 -0.054425643 -0.051834968 -1971.6885 0 353900 -1971.6885 -1971.6885 -0.00070944554 -0.00061935376 -0.00076959842 -0.00073938445 -1971.6885 0 354000 -1971.6885 -1971.6885 -8.4234253e-08 -2.0412971e-07 -1.6454094e-07 1.1596789e-07 -1971.6885 0 354100 -1971.6885 -1971.6885 -1.1414607e-07 3.568687e-07 -5.0535687e-08 -6.4877121e-07 -1971.6885 0 354106 -1971.6885 -1971.6885 -2.829341e-08 -2.1417459e-08 -8.7380829e-08 2.3918058e-08 -1971.6885 0 Loop time of 2.57414 on 1 procs for 659 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 = -1971.68821857 -1971.6885203 -1971.6885203 Force two-norm initial, final = 3.41786 1.19984e-10 Force max component initial, final = 2.55565 7.57777e-11 Final line search alpha, max atom move = 1 7.57777e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1014 | 2.1014 | 2.1014 | 0.0 | 81.63 Neigh | 0.096405 | 0.096405 | 0.096405 | 0.0 | 3.75 Comm | 0.084562 | 0.084562 | 0.084562 | 0.0 | 3.29 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.03 Other | | 0.2907 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354106 -1971.118 -1971.118 3285.2846 2573.1468 -1867.7988 9150.5058 -1971.118 0 354200 -1971.141 -1971.141 205.25174 76.750085 563.27971 -24.274581 -1971.141 0 354300 -1971.1412 -1971.1412 -6.3556598 -0.54811329 -10.560117 -7.9587492 -1971.1412 0 354400 -1971.1412 -1971.1412 5.5140672 -4.8629492 8.0513248 13.353826 -1971.1412 0 354500 -1971.1412 -1971.1412 0.14500231 0.22385354 -0.46084219 0.67199557 -1971.1412 0 354565 -1971.1412 -1971.1412 -0.30757856 -0.28441235 -0.13298901 -0.50533433 -1971.1412 0 Loop time of 2.26091 on 1 procs for 459 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 = -1971.11796421 -1971.14121557 -1971.14121557 Force two-norm initial, final = 8.78691 0.000611678 Force max component initial, final = 7.93453 0.000438163 Final line search alpha, max atom move = 1 0.000438163 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3813 | 1.3813 | 1.3813 | 0.0 | 61.10 Neigh | 0.55758 | 0.55758 | 0.55758 | 0.0 | 24.66 Comm | 0.10205 | 0.10205 | 0.10205 | 0.0 | 4.51 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.03 Other | | 0.2193 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 214 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 : 354565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354565 -1970.0785 -1970.0785 6032.5407 1764.1836 -979.90628 17313.345 -1970.0785 0 354600 -1970.1529 -1970.1529 -2426.3913 747.15803 -1894.7824 -6131.5494 -1970.1529 0 354700 -1970.1575 -1970.1575 43.901522 51.285206 52.153722 28.265637 -1970.1575 0 354800 -1970.1576 -1970.1576 6.4353378 1.0667434 10.083862 8.1554081 -1970.1576 0 354900 -1970.1576 -1970.1576 -17.72344 -10.627492 -33.838404 -8.7044241 -1970.1576 0 355000 -1970.1576 -1970.1576 0.068069319 0.48846316 0.47675389 -0.76100909 -1970.1576 0 355100 -1970.1576 -1970.1576 -0.56574598 -1.3237789 -0.49587829 0.1224192 -1970.1576 0 355200 -1970.1576 -1970.1576 -0.10570552 -0.094838724 0.51145161 -0.73372945 -1970.1576 0 355300 -1970.1576 -1970.1576 0.36283577 0.22706233 -0.17572525 1.0371703 -1970.1576 0 355400 -1970.1576 -1970.1576 -0.0017825622 0.0046688057 -0.013571776 0.0035552833 -1970.1576 0 355500 -1970.1576 -1970.1576 -4.5289218e-05 -6.1065427e-05 -1.4007003e-05 -6.0795225e-05 -1970.1576 0 355576 -1970.1576 -1970.1576 -1.8324024e-08 -2.5839125e-08 -4.8847597e-09 -2.4248186e-08 -1970.1576 0 Loop time of 4.30036 on 1 procs for 1011 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 = -1970.07846169 -1970.15756634 -1970.15756634 Force two-norm initial, final = 15.8856 4.24351e-11 Force max component initial, final = 15.0155 2.24187e-11 Final line search alpha, max atom move = 1 2.24187e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2152 | 3.2152 | 3.2152 | 0.0 | 74.77 Neigh | 0.51016 | 0.51016 | 0.51016 | 0.0 | 11.86 Comm | 0.16316 | 0.16316 | 0.16316 | 0.0 | 3.79 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.03 Other | | 0.4102 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 355576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355576 -1968.7725 -1968.7725 7971.7384 901.8102 -243.67551 23257.08 -1968.7725 0 355600 -1968.8942 -1968.8942 1037.3968 2143.8564 9.6358485 958.69801 -1968.8942 0 355700 -1968.9063 -1968.9063 -24.581002 -36.627397 -37.776155 0.66054485 -1968.9063 0 355800 -1968.9068 -1968.9068 -5.1767107 -2.4059018 1.0295417 -14.153772 -1968.9068 0 355900 -1968.9069 -1968.9069 47.433334 5.6368135 122.38017 14.283017 -1968.9069 0 356000 -1968.9069 -1968.9069 1.4135155 0.3108625 0.043525637 3.8861583 -1968.9069 0 356100 -1968.9069 -1968.9069 0.3005477 0.6397428 0.20484227 0.05705802 -1968.9069 0 356200 -1968.9069 -1968.9069 0.28448549 -0.24579169 0.30334008 0.79590809 -1968.9069 0 356300 -1968.9069 -1968.9069 -0.79287834 -0.93930491 -1.2687612 -0.17056892 -1968.9069 0 356400 -1968.9069 -1968.9069 -0.039733243 0.096337586 -0.059466105 -0.15607121 -1968.9069 0 356500 -1968.9069 -1968.9069 -0.0048785894 0.087045437 0.037757678 -0.13943888 -1968.9069 0 356600 -1968.9069 -1968.9069 -0.019503591 -0.049073696 0.010916368 -0.020353444 -1968.9069 0 356700 -1968.9069 -1968.9069 2.071023e-05 -0.00050955268 -0.00032860032 0.00090028368 -1968.9069 0 356800 -1968.9069 -1968.9069 -5.5341601e-07 2.3193747e-07 -1.0141032e-06 -8.7808224e-07 -1968.9069 0 356874 -1968.9069 -1968.9069 -1.8195121e-08 1.9253712e-07 -3.0863313e-08 -2.1625917e-07 -1968.9069 0 Loop time of 4.86242 on 1 procs for 1298 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 = -1968.77254406 -1968.90686879 -1968.90686879 Force two-norm initial, final = 21.1964 2.54813e-10 Force max component initial, final = 20.1773 1.87605e-10 Final line search alpha, max atom move = 1 1.87605e-10 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6722 | 3.6722 | 3.6722 | 0.0 | 75.52 Neigh | 0.53832 | 0.53832 | 0.53832 | 0.0 | 11.07 Comm | 0.23905 | 0.23905 | 0.23905 | 0.0 | 4.92 Output | 0.010017 | 0.010017 | 0.010017 | 0.0 | 0.21 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.04 Other | | 0.4011 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 240 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 : 356874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356874 -1967.4001 -1967.4001 8654.0228 -85.099573 292.46036 25754.708 -1967.4001 0 356900 -1967.547 -1967.547 893.18053 -440.19918 -401.98458 3521.7253 -1967.547 0 357000 -1967.5605 -1967.5605 33.504975 -292.87286 299.36367 94.024109 -1967.5605 0 357100 -1967.5609 -1967.5609 -42.223027 -56.281798 -10.505252 -59.882031 -1967.5609 0 357200 -1967.5609 -1967.5609 -1.8327249 -1.604785 -1.7836329 -2.1097569 -1967.5609 0 357300 -1967.5609 -1967.5609 2.1038833 2.3169114 -1.8876195 5.8823579 -1967.5609 0 357400 -1967.5609 -1967.5609 -0.082240592 0.18325409 -0.097179573 -0.33279629 -1967.5609 0 357500 -1967.5609 -1967.5609 -0.010837298 -0.22572063 0.27409519 -0.080886459 -1967.5609 0 357600 -1967.5609 -1967.5609 -0.017201739 -0.11449673 0.044426977 0.018464536 -1967.5609 0 357620 -1967.5609 -1967.5609 -0.0070626684 0.021587573 0.081990048 -0.12476563 -1967.5609 0 Loop time of 3.08249 on 1 procs for 746 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 = -1967.40010476 -1967.5609119 -1967.5609119 Force two-norm initial, final = 23.4558 0.000132154 Force max component initial, final = 22.3544 0.000108285 Final line search alpha, max atom move = 1 0.000108285 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3465 | 2.3465 | 2.3465 | 0.0 | 76.12 Neigh | 0.3892 | 0.3892 | 0.3892 | 0.0 | 12.63 Comm | 0.083669 | 0.083669 | 0.083669 | 0.0 | 2.71 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.03 Other | | 0.2618 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 166 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 : 357620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357620 -1966.0849 -1966.0849 8609.3062 -665.84979 550.47917 25943.289 -1966.0849 0 357700 -1966.2425 -1966.2425 1002.2373 1015.6394 1514.7063 476.3662 -1966.2425 0 357800 -1966.2446 -1966.2446 24.274183 -41.26527 119.97496 -5.8871376 -1966.2446 0 357900 -1966.2446 -1966.2446 -7.8406182 -18.072193 -9.189919 3.7402571 -1966.2446 0 358000 -1966.2446 -1966.2446 0.9334437 7.9797503 3.5871497 -8.766569 -1966.2446 0 358100 -1966.2446 -1966.2446 2.1658627 4.5995833 1.1795023 0.71850257 -1966.2446 0 358200 -1966.2446 -1966.2446 0.0091534236 0.0051559213 -0.0017646494 0.024068999 -1966.2446 0 358300 -1966.2446 -1966.2446 0.001986328 0.00069967449 -0.0012697552 0.0065290647 -1966.2446 0 358400 -1966.2446 -1966.2446 -1.1016922e-06 -9.2578614e-06 3.8417958e-06 2.110989e-06 -1966.2446 0 358447 -1966.2446 -1966.2446 1.6801468e-07 -3.0397868e-07 3.7556273e-07 4.3245999e-07 -1966.2446 0 Loop time of 3.79279 on 1 procs for 827 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 = -1966.08485745 -1966.24464658 -1966.24464658 Force two-norm initial, final = 23.6172 5.90852e-10 Force max component initial, final = 22.5296 3.75537e-10 Final line search alpha, max atom move = 1 3.75537e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6638 | 2.6638 | 2.6638 | 0.0 | 70.23 Neigh | 0.6159 | 0.6159 | 0.6159 | 0.0 | 16.24 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 3.36 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.03 Other | | 0.3843 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 272 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358447 -1964.8922 -1964.8922 7982.6864 -1099.6548 651.45282 24396.261 -1964.8922 0 358500 -1965.0269 -1965.0269 -123.31924 -80.011971 -51.194241 -238.75152 -1965.0269 0 358600 -1965.0319 -1965.0319 -56.99097 103.84374 45.137725 -319.95438 -1965.0319 0 358700 -1965.032 -1965.032 -88.310026 -13.182563 -107.77057 -143.97695 -1965.032 0 358800 -1965.032 -1965.032 -2.7751754 -17.000731 -9.0796889 17.754893 -1965.032 0 358900 -1965.032 -1965.032 -0.6281183 -0.64310739 -1.0178647 -0.22338282 -1965.032 0 359000 -1965.032 -1965.032 -0.020755517 0.072523009 -0.063021918 -0.071767644 -1965.032 0 359100 -1965.032 -1965.032 0.0082877478 0.0015660975 0.02767217 -0.004375024 -1965.032 0 359200 -1965.032 -1965.032 7.2956104e-07 1.6908992e-05 -2.5103609e-05 1.03833e-05 -1965.032 0 359300 -1965.032 -1965.032 -8.8413532e-08 -6.512936e-08 3.0989719e-08 -2.3110096e-07 -1965.032 0 359400 -1965.032 -1965.032 -2.5114565e-07 -4.7456136e-07 -6.8894637e-08 -2.0998096e-07 -1965.032 0 359429 -1965.032 -1965.032 8.9749305e-09 -2.338142e-09 -8.6813283e-09 3.7944262e-08 -1965.032 0 Loop time of 3.40184 on 1 procs for 982 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.89221755 -1965.03203578 -1965.03203578 Force two-norm initial, final = 22.2085 4.33259e-11 Force max component initial, final = 21.1974 3.29678e-11 Final line search alpha, max atom move = 1 3.29678e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4444 | 2.4444 | 2.4444 | 0.0 | 71.86 Neigh | 0.41375 | 0.41375 | 0.41375 | 0.0 | 12.16 Comm | 0.19254 | 0.19254 | 0.19254 | 0.0 | 5.66 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.04 Other | | 0.3496 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 359429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359429 -1963.8514 -1963.8514 7134.288 -1282.7228 687.62824 21997.959 -1963.8514 0 359500 -1963.9617 -1963.9617 -102.48218 243.47881 -88.503916 -462.42143 -1963.9617 0 359600 -1963.9639 -1963.9639 -1.8445228 3.5072324 1.9182843 -10.959085 -1963.9639 0 359700 -1963.9639 -1963.9639 5.1859903 10.261576 -3.741183 9.037578 -1963.9639 0 359800 -1963.9639 -1963.9639 -17.300369 -10.9998 -16.020548 -24.880758 -1963.9639 0 359900 -1963.9639 -1963.9639 0.09319832 -1.1296348 0.82023836 0.5889914 -1963.9639 0 360000 -1963.9639 -1963.9639 0.10434572 0.24755701 0.027335626 0.038144514 -1963.9639 0 360100 -1963.9639 -1963.9639 -0.024258253 -0.021690289 -0.031868516 -0.019215955 -1963.9639 0 360200 -1963.9639 -1963.9639 -4.1548999e-05 -1.4965802e-05 -1.4905559e-05 -9.4775637e-05 -1963.9639 0 360280 -1963.9639 -1963.9639 -9.6256097e-08 -1.6841721e-07 -1.1052991e-07 -9.821166e-09 -1963.9639 0 Loop time of 3.53687 on 1 procs for 851 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 = -1963.85137149 -1963.96390688 -1963.96390688 Force two-norm initial, final = 20.0176 2.39647e-10 Force max component initial, final = 19.1234 1.46489e-10 Final line search alpha, max atom move = 1 1.46489e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5809 | 2.5809 | 2.5809 | 0.0 | 72.97 Neigh | 0.4328 | 0.4328 | 0.4328 | 0.0 | 12.24 Comm | 0.17166 | 0.17166 | 0.17166 | 0.0 | 4.85 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.03 Other | | 0.3502 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 360280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360280 -1962.9709 -1962.9709 5943.3692 -1478.8666 538.94628 18770.028 -1962.9709 0 360300 -1963.0448 -1963.0448 -1759.1516 359.69451 -3767.4745 -1869.6748 -1963.0448 0 360400 -1963.054 -1963.054 -95.448945 -42.821178 -260.93233 17.406676 -1963.054 0 360500 -1963.0542 -1963.0542 8.123189 -0.3828636 11.582973 13.169457 -1963.0542 0 360600 -1963.0542 -1963.0542 1.631501 1.9315036 2.1889307 0.77406876 -1963.0542 0 360700 -1963.0542 -1963.0542 -0.41284148 -0.14211453 -0.41080601 -0.68560392 -1963.0542 0 360800 -1963.0542 -1963.0542 -0.67771132 0.17487498 -1.323439 -0.88456998 -1963.0542 0 360853 -1963.0542 -1963.0542 -0.03558622 -0.1679632 -0.011038703 0.072243247 -1963.0542 0 Loop time of 2.30438 on 1 procs for 573 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 = -1962.97092928 -1963.05419928 -1963.05419928 Force two-norm initial, final = 17.1033 0.000202644 Force max component initial, final = 16.3251 0.000146153 Final line search alpha, max atom move = 1 0.000146153 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6072 | 1.6072 | 1.6072 | 0.0 | 69.75 Neigh | 0.45221 | 0.45221 | 0.45221 | 0.0 | 19.62 Comm | 0.079086 | 0.079086 | 0.079086 | 0.0 | 3.43 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.03 Other | | 0.165 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 189 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 : 360853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360853 -1962.2463 -1962.2463 4896.1238 -1346.1452 494.36442 15540.152 -1962.2463 0 360900 -1962.3019 -1962.3019 495.87062 1790.6472 -409.18936 106.15403 -1962.3019 0 361000 -1962.3041 -1962.3041 -109.10664 10.3591 -51.488345 -286.19068 -1962.3041 0 361100 -1962.3041 -1962.3041 -13.540372 -8.1356506 -9.2974018 -23.188064 -1962.3041 0 361200 -1962.3041 -1962.3041 25.640357 41.845548 35.167092 -0.091568118 -1962.3041 0 361300 -1962.3041 -1962.3041 0.30173933 1.164722 0.35704161 -0.61654557 -1962.3041 0 361400 -1962.3041 -1962.3041 0.039578822 -0.17042712 0.12359835 0.16556524 -1962.3041 0 361500 -1962.3041 -1962.3041 0.020236089 0.016032756 0.029556955 0.015118554 -1962.3041 0 361600 -1962.3041 -1962.3041 -0.00021227001 0.0020545306 0.002452291 -0.0051436317 -1962.3041 0 361669 -1962.3041 -1962.3041 8.4704056e-06 6.4286023e-06 1.3899777e-05 5.0828379e-06 -1962.3041 0 Loop time of 2.82795 on 1 procs for 816 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 = -1962.24634141 -1962.3041465 -1962.3041465 Force two-norm initial, final = 14.1666 2.49601e-08 Force max component initial, final = 13.5214 1.20979e-08 Final line search alpha, max atom move = 1 1.20979e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0943 | 2.0943 | 2.0943 | 0.0 | 74.06 Neigh | 0.35522 | 0.35522 | 0.35522 | 0.0 | 12.56 Comm | 0.1152 | 0.1152 | 0.1152 | 0.0 | 4.07 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.04 Other | | 0.2619 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 189 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 : 361669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361669 -1961.674 -1961.674 3919.3855 -1082.4122 446.51105 12394.057 -1961.674 0 361700 -1961.7085 -1961.7085 -421.09521 -122.14626 -981.53552 -159.60386 -1961.7085 0 361800 -1961.7109 -1961.7109 -33.279479 -68.432146 -34.031679 2.6253876 -1961.7109 0 361900 -1961.711 -1961.711 12.826362 -23.55518 47.09338 14.940884 -1961.711 0 362000 -1961.711 -1961.711 1.7624147 1.8308189 1.7568286 1.6995966 -1961.711 0 362100 -1961.711 -1961.711 0.019208043 0.076326542 -0.30277256 0.28407015 -1961.711 0 362200 -1961.711 -1961.711 -0.5379247 -1.7104832 -0.67916464 0.77587377 -1961.711 0 362300 -1961.711 -1961.711 0.1397092 0.37609396 -0.17388362 0.21691725 -1961.711 0 362400 -1961.711 -1961.711 0.0050203792 0.012076664 -0.086667698 0.089652171 -1961.711 0 362500 -1961.711 -1961.711 0.0014574018 0.0068270249 0.0058995307 -0.0083543503 -1961.711 0 362542 -1961.711 -1961.711 0.00059025133 0.0012384475 0.00036353463 0.00016877183 -1961.711 0 Loop time of 3.1 on 1 procs for 873 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 = -1961.67400381 -1961.71096045 -1961.71096045 Force two-norm initial, final = 11.2927 1.84962e-06 Force max component initial, final = 10.7878 1.07828e-06 Final line search alpha, max atom move = 1 1.07828e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2671 | 2.2671 | 2.2671 | 0.0 | 73.13 Neigh | 0.46273 | 0.46273 | 0.46273 | 0.0 | 14.93 Comm | 0.089706 | 0.089706 | 0.089706 | 0.0 | 2.89 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.03 Other | | 0.2791 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 362542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362542 -1961.2491 -1961.2491 2865.879 -886.73346 297.75198 9186.6184 -1961.2491 0 362600 -1961.2691 -1961.2691 -165.58667 -294.51773 -224.54626 22.303986 -1961.2691 0 362700 -1961.2697 -1961.2697 -154.43815 -245.86772 62.848799 -280.29552 -1961.2697 0 362800 -1961.2697 -1961.2697 2.0312954 3.0888374 1.0041636 2.0008851 -1961.2697 0 362900 -1961.2697 -1961.2697 0.52635214 0.76390706 -1.4975158 2.3126652 -1961.2697 0 363000 -1961.2697 -1961.2697 -0.03600367 0.035136062 -0.19225497 0.049107894 -1961.2697 0 363100 -1961.2697 -1961.2697 0.18151776 0.12878608 -0.049283443 0.46505064 -1961.2697 0 363200 -1961.2697 -1961.2697 0.18299444 -0.12017983 0.16829566 0.5008675 -1961.2697 0 363300 -1961.2697 -1961.2697 0.28367822 0.66897905 -0.1802162 0.36227181 -1961.2697 0 363400 -1961.2697 -1961.2697 0.00081645501 0.0002176345 0.0013099691 0.00092176147 -1961.2697 0 363483 -1961.2697 -1961.2697 -0.00040440977 5.7028868e-05 -0.001071077 -0.00019918112 -1961.2697 0 Loop time of 2.22683 on 1 procs for 941 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 = -1961.24910598 -1961.26974175 -1961.26974175 Force two-norm initial, final = 8.37488 9.53722e-07 Force max component initial, final = 7.99831 9.32712e-07 Final line search alpha, max atom move = 1 9.32712e-07 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7746 | 1.7746 | 1.7746 | 0.0 | 79.69 Neigh | 0.1369 | 0.1369 | 0.1369 | 0.0 | 6.15 Comm | 0.085878 | 0.085878 | 0.085878 | 0.0 | 3.86 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.05 Other | | 0.2282 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 363483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363483 -1960.9661 -1960.9661 1871.6486 -671.2041 180.46769 6105.6823 -1960.9661 0 363500 -1960.9741 -1960.9741 -204.51623 -269.49791 -262.72578 -81.32499 -1960.9741 0 363600 -1960.9753 -1960.9753 -13.058552 11.719419 16.848659 -67.743735 -1960.9753 0 363700 -1960.9754 -1960.9754 -8.9385397 5.7752399 -14.432578 -18.158281 -1960.9754 0 363800 -1960.9754 -1960.9754 -1.0489429 -0.98118651 -0.76487635 -1.4007659 -1960.9754 0 363900 -1960.9754 -1960.9754 -0.15302739 -1.4856875 1.6030027 -0.57639738 -1960.9754 0 363966 -1960.9754 -1960.9754 -0.065233557 -0.2982402 0.25646685 -0.15392732 -1960.9754 0 Loop time of 2.00149 on 1 procs for 483 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 = -1960.96614431 -1960.97537522 -1960.97537522 Force two-norm initial, final = 5.57078 0.000498585 Force max component initial, final = 5.31704 0.000259759 Final line search alpha, max atom move = 1 0.000259759 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3811 | 1.3811 | 1.3811 | 0.0 | 69.00 Neigh | 0.32889 | 0.32889 | 0.32889 | 0.0 | 16.43 Comm | 0.083266 | 0.083266 | 0.083266 | 0.0 | 4.16 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.03 Other | | 0.2076 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59872 ave 59872 max 59872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59872 Ave neighs/atom = 516.138 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363966 -1960.8219 -1960.8219 1115.7197 -126.54975 226.55476 3247.1541 -1960.8219 0 364000 -1960.8243 -1960.8243 -31.595228 -12.129485 -30.194436 -52.461762 -1960.8243 0 364100 -1960.8245 -1960.8245 -0.90828528 0.85853385 -4.1324512 0.54906149 -1960.8245 0 364200 -1960.8245 -1960.8245 -0.10585666 0.9213952 0.72923791 -1.9682031 -1960.8245 0 364300 -1960.8245 -1960.8245 -0.32956275 -1.4166381 0.14288813 0.28506175 -1960.8245 0 364400 -1960.8245 -1960.8245 -0.66668088 -1.2374135 0.49279111 -1.2554203 -1960.8245 0 364500 -1960.8245 -1960.8245 0.00019207305 0.00031170136 0.00039826099 -0.00013374319 -1960.8245 0 364600 -1960.8245 -1960.8245 2.9851726e-07 -9.6493756e-07 -5.0747355e-07 2.3679629e-06 -1960.8245 0 364700 -1960.8245 -1960.8245 1.1370444e-07 -2.0755675e-07 4.0857848e-07 1.400916e-07 -1960.8245 0 364708 -1960.8245 -1960.8245 2.4715961e-07 -3.8870776e-07 7.1955801e-07 4.1062858e-07 -1960.8245 0 Loop time of 2.73488 on 1 procs for 742 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 = -1960.82194788 -1960.8244811 -1960.8244811 Force two-norm initial, final = 2.94584 7.98931e-10 Force max component initial, final = 2.82814 6.26754e-10 Final line search alpha, max atom move = 1 6.26754e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1045 | 2.1045 | 2.1045 | 0.0 | 76.95 Neigh | 0.18257 | 0.18257 | 0.18257 | 0.0 | 6.68 Comm | 0.1694 | 0.1694 | 0.1694 | 0.0 | 6.19 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.03 Other | | 0.2772 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59888 ave 59888 max 59888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59888 Ave neighs/atom = 516.276 Neighbor list builds = 89 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 : 364708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364708 -1960.8159 -1960.8159 3.6832385 -87.468073 -9.918088 108.43588 -1960.8159 0 364800 -1960.8159 -1960.8159 -0.38024121 -3.0394712 -0.55607939 2.454827 -1960.8159 0 364900 -1960.8159 -1960.8159 0.013646727 0.034169639 -0.012124449 0.018894989 -1960.8159 0 365000 -1960.8159 -1960.8159 -0.00022573793 0.00036974258 -0.00063249366 -0.00041446271 -1960.8159 0 365100 -1960.8159 -1960.8159 3.4222542e-07 7.0102292e-07 8.1199496e-07 -4.8634163e-07 -1960.8159 0 365141 -1960.8159 -1960.8159 1.1185907e-07 1.2297492e-06 4.8933449e-07 -1.3835064e-06 -1960.8159 0 Loop time of 1.49013 on 1 procs for 433 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 = -1960.81589655 -1960.81590367 -1960.81590367 Force two-norm initial, final = 0.130338 1.70728e-09 Force max component initial, final = 0.0944513 1.20508e-09 Final line search alpha, max atom move = 1 1.20508e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3028 | 1.3028 | 1.3028 | 0.0 | 87.43 Neigh | 0.01777 | 0.01777 | 0.01777 | 0.0 | 1.19 Comm | 0.02681 | 0.02681 | 0.02681 | 0.0 | 1.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.04 Other | | 0.1421 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365141 -1960.9469 -1960.9469 -807.116 288.88045 -87.491092 -2622.7373 -1960.9469 0 365200 -1960.9486 -1960.9486 61.864358 -102.72361 1.6564641 286.66022 -1960.9486 0 365300 -1960.9487 -1960.9487 -21.920733 20.660149 -43.931311 -42.491036 -1960.9487 0 365400 -1960.9487 -1960.9487 0.16706878 -0.27867765 0.91847505 -0.13859106 -1960.9487 0 365500 -1960.9487 -1960.9487 -0.17938064 -0.15302252 -0.19078845 -0.19433094 -1960.9487 0 365600 -1960.9487 -1960.9487 0.015205884 0.025094338 0.0046442234 0.015879091 -1960.9487 0 365700 -1960.9487 -1960.9487 0.0016393373 0.0045319331 -0.0011420602 0.0015281389 -1960.9487 0 365800 -1960.9487 -1960.9487 0.00024434583 0.00042640881 0.0002237163 8.2912365e-05 -1960.9487 0 365900 -1960.9487 -1960.9487 3.9912946e-05 3.7718683e-05 4.1745688e-05 4.0274466e-05 -1960.9487 0 366000 -1960.9487 -1960.9487 1.497638e-07 2.621834e-07 3.6757657e-07 -1.8046855e-07 -1960.9487 0 366084 -1960.9487 -1960.9487 2.9836043e-09 -2.5529373e-09 2.2050532e-09 9.2986969e-09 -1960.9487 0 Loop time of 3.26061 on 1 procs for 943 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 = -1960.94686295 -1960.94866987 -1960.94866987 Force two-norm initial, final = 2.39381 2.00092e-11 Force max component initial, final = 2.2845 8.09948e-12 Final line search alpha, max atom move = 1 8.09948e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.59 | 2.59 | 2.59 | 0.0 | 79.43 Neigh | 0.22987 | 0.22987 | 0.22987 | 0.0 | 7.05 Comm | 0.17548 | 0.17548 | 0.17548 | 0.0 | 5.38 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.03 Other | | 0.264 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366084 -1961.2164 -1961.2164 -1618.3463 638.12184 -116.25779 -5376.9029 -1961.2164 0 366100 -1961.223 -1961.223 -257.95284 -690.42632 -105.27919 21.846998 -1961.223 0 366200 -1961.2241 -1961.2241 -96.554314 -163.91369 -94.807305 -30.94195 -1961.2241 0 366300 -1961.2241 -1961.2241 5.5918129 6.5834511 3.7260381 6.4659495 -1961.2241 0 366400 -1961.2241 -1961.2241 0.9193542 5.0475482 1.9741736 -4.2636592 -1961.2241 0 366500 -1961.2241 -1961.2241 0.14406016 -0.18619129 0.21052326 0.4078485 -1961.2241 0 366600 -1961.2241 -1961.2241 0.0071153331 0.023180099 -0.0018448256 1.0726e-05 -1961.2241 0 366700 -1961.2241 -1961.2241 0.0024862434 0.0029665019 0.0003004032 0.0041918252 -1961.2241 0 366800 -1961.2241 -1961.2241 -0.00028400948 -0.0002806973 -0.00029359456 -0.00027773659 -1961.2241 0 366900 -1961.2241 -1961.2241 8.6582508e-08 2.2697183e-07 1.0751694e-07 -7.4741243e-08 -1961.2241 0 366974 -1961.2241 -1961.2241 -3.5213516e-08 8.512262e-08 -2.3892484e-07 4.8161676e-08 -1961.2241 0 Loop time of 3.33311 on 1 procs for 890 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 = -1961.2164108 -1961.22412952 -1961.22412952 Force two-norm initial, final = 4.90982 2.26048e-10 Force max component initial, final = 4.68316 2.08073e-10 Final line search alpha, max atom move = 1 2.08073e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5518 | 2.5518 | 2.5518 | 0.0 | 76.56 Neigh | 0.3067 | 0.3067 | 0.3067 | 0.0 | 9.20 Comm | 0.12634 | 0.12634 | 0.12634 | 0.0 | 3.79 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.03 Other | | 0.3469 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 366974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366974 -1961.6277 -1961.6277 -2563.9682 693.79059 -270.03376 -8115.6615 -1961.6277 0 367000 -1961.6439 -1961.6439 607.16373 978.56078 488.19894 354.73148 -1961.6439 0 367100 -1961.6455 -1961.6455 -62.978758 191.56118 -124.25517 -256.24229 -1961.6455 0 367200 -1961.6456 -1961.6456 -19.065998 -30.874799 -16.988838 -9.334358 -1961.6456 0 367300 -1961.6456 -1961.6456 0.24682605 22.113843 -20.634193 -0.73917141 -1961.6456 0 367400 -1961.6456 -1961.6456 -2.3388361 -0.13297048 2.5301147 -9.4136527 -1961.6456 0 367500 -1961.6456 -1961.6456 0.47350908 0.49235264 0.6132716 0.314903 -1961.6456 0 367600 -1961.6456 -1961.6456 -0.060543627 0.088108523 -0.088236437 -0.18150297 -1961.6456 0 367700 -1961.6456 -1961.6456 4.4614993e-05 0.00022100126 -0.00025030189 0.00016314561 -1961.6456 0 367800 -1961.6456 -1961.6456 3.6796685e-07 5.9682062e-07 1.0269393e-07 4.0438599e-07 -1961.6456 0 367846 -1961.6456 -1961.6456 5.0576109e-09 -4.6212294e-07 -7.5234588e-08 5.5253036e-07 -1961.6456 0 Loop time of 3.29892 on 1 procs for 872 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 = -1961.62769334 -1961.64556421 -1961.64556421 Force two-norm initial, final = 7.38909 6.34961e-10 Force max component initial, final = 7.06763 4.81177e-10 Final line search alpha, max atom move = 1 4.81177e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5349 | 2.5349 | 2.5349 | 0.0 | 76.84 Neigh | 0.39396 | 0.39396 | 0.39396 | 0.0 | 11.94 Comm | 0.13278 | 0.13278 | 0.13278 | 0.0 | 4.03 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.03 Other | | 0.2361 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 218 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 : 367846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367846 -1962.1857 -1962.1857 -3410.0439 914.50391 -389.16581 -10755.47 -1962.1857 0 367900 -1962.2167 -1962.2167 -131.36497 -176.81036 -88.789962 -128.49459 -1962.2167 0 368000 -1962.2177 -1962.2177 -59.251449 64.454255 -193.70887 -48.499733 -1962.2177 0 368100 -1962.2178 -1962.2178 4.9506565 -18.441337 42.046325 -8.7530189 -1962.2178 0 368200 -1962.2178 -1962.2178 -1.8167902 -2.2324778 -1.7510774 -1.4668153 -1962.2178 0 368300 -1962.2178 -1962.2178 -0.49897814 -0.59884671 -0.48197409 -0.4161136 -1962.2178 0 368400 -1962.2178 -1962.2178 0.029224618 0.019464787 0.045608845 0.022600222 -1962.2178 0 368500 -1962.2178 -1962.2178 -0.006132307 -0.0037144313 -0.0090446723 -0.0056378174 -1962.2178 0 368600 -1962.2178 -1962.2178 -3.9578427e-06 3.3811085e-06 -0.00014027979 0.00012502515 -1962.2178 0 368699 -1962.2178 -1962.2178 6.9508714e-08 1.2000675e-07 3.6684378e-08 5.1835016e-08 -1962.2178 0 Loop time of 3.11868 on 1 procs for 853 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 = -1962.18571646 -1962.2177729 -1962.2177729 Force two-norm initial, final = 9.79509 1.49163e-10 Force max component initial, final = 9.3646 1.04456e-10 Final line search alpha, max atom move = 1 1.04456e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2674 | 2.2674 | 2.2674 | 0.0 | 72.70 Neigh | 0.48684 | 0.48684 | 0.48684 | 0.0 | 15.61 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 4.01 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Other | | 0.2381 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 368699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368699 -1962.8953 -1962.8953 -4226.4722 1055.2538 -424.67581 -13309.995 -1962.8953 0 368700 -1962.8977 -1962.8977 2090.9038 3179.944 2636.3667 456.4007 -1962.8977 0 368800 -1962.9454 -1962.9454 -11.827502 79.810182 -5.9571302 -109.33556 -1962.9454 0 368900 -1962.9455 -1962.9455 -8.9659811 -13.683859 -5.0743974 -8.1396866 -1962.9455 0 369000 -1962.9455 -1962.9455 -4.1769633 -1.7910623 -4.2586976 -6.4811301 -1962.9455 0 369100 -1962.9455 -1962.9455 0.44889865 -1.3014512 -0.12507709 2.7732242 -1962.9455 0 369200 -1962.9455 -1962.9455 -0.35768797 -1.112694 0.084626932 -0.044996792 -1962.9455 0 369300 -1962.9455 -1962.9455 -1.7192151 -3.5265432 1.5877672 -3.2188693 -1962.9455 0 369400 -1962.9455 -1962.9455 -0.24350605 -1.4360185 0.3931605 0.31233986 -1962.9455 0 369500 -1962.9455 -1962.9455 0.0046426355 -0.0069918707 0.0063199267 0.01459985 -1962.9455 0 369600 -1962.9455 -1962.9455 0.0030848712 0.002051641 0.0052766937 0.0019262789 -1962.9455 0 369700 -1962.9455 -1962.9455 8.3255783e-05 -0.00060186704 0.00010544995 0.00074618444 -1962.9455 0 369800 -1962.9455 -1962.9455 -3.4492014e-05 -4.5187635e-05 -1.7649108e-05 -4.0639299e-05 -1962.9455 0 369900 -1962.9455 -1962.9455 1.8512882e-07 9.6663458e-07 -8.7210422e-08 -3.2403769e-07 -1962.9455 0 369972 -1962.9455 -1962.9455 7.6937761e-08 7.3949e-08 1.2781307e-08 1.4408298e-07 -1962.9455 0 Loop time of 4.60021 on 1 procs for 1273 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 = -1962.89530056 -1962.9454708 -1962.9454708 Force two-norm initial, final = 12.1179 1.46208e-10 Force max component initial, final = 11.5856 1.25416e-10 Final line search alpha, max atom move = 1 1.25416e-10 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4442 | 3.4442 | 3.4442 | 0.0 | 74.87 Neigh | 0.42808 | 0.42808 | 0.42808 | 0.0 | 9.31 Comm | 0.24556 | 0.24556 | 0.24556 | 0.0 | 5.34 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.01 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.03 Other | | 0.4806 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 369972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369972 -1963.7605 -1963.7605 -5076.5362 1083.8039 -547.27674 -15766.136 -1963.7605 0 370000 -1963.825 -1963.825 -808.48615 1348.0651 -4948.8223 1175.2988 -1963.825 0 370100 -1963.8323 -1963.8323 129.06254 74.553263 113.24243 199.39191 -1963.8323 0 370200 -1963.8324 -1963.8324 37.106338 -88.133403 112.19914 87.253275 -1963.8324 0 370300 -1963.8324 -1963.8324 -1.6482749 4.4018837 -9.8759199 0.52921152 -1963.8324 0 370400 -1963.8324 -1963.8324 0.63993362 0.73535764 -0.12733155 1.3117748 -1963.8324 0 370500 -1963.8324 -1963.8324 0.11623406 0.20794722 -1.2718788 1.4126338 -1963.8324 0 370600 -1963.8324 -1963.8324 -0.12635435 -0.11854617 0.04289122 -0.30340811 -1963.8324 0 370678 -1963.8324 -1963.8324 -0.59713428 -0.52905935 -0.60747599 -0.65486749 -1963.8324 0 Loop time of 2.88724 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.76053605 -1963.83242155 -1963.83242155 Force two-norm initial, final = 14.3487 0.00101793 Force max component initial, final = 13.7188 0.000569832 Final line search alpha, max atom move = 1 0.000569832 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0178 | 2.0178 | 2.0178 | 0.0 | 69.89 Neigh | 0.5025 | 0.5025 | 0.5025 | 0.0 | 17.40 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 3.69 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.03 Other | | 0.2594 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 262 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 : 370678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370678 -1964.7826 -1964.7826 -5864.6892 1032.1609 -635.87709 -17990.351 -1964.7826 0 370700 -1964.8663 -1964.8663 211.21531 284.35998 746.69163 -397.40569 -1964.8663 0 370800 -1964.8781 -1964.8781 22.587088 116.0921 -88.456833 40.125994 -1964.8781 0 370900 -1964.8784 -1964.8784 -4.5871705 5.1713749 -49.700417 30.767531 -1964.8784 0 371000 -1964.8784 -1964.8784 6.7626714 10.874507 14.228366 -4.8148592 -1964.8784 0 371100 -1964.8784 -1964.8784 1.8190247 4.2877574 1.7998883 -0.63057149 -1964.8784 0 371200 -1964.8784 -1964.8784 1.6897212 4.1199922 1.4362262 -0.48705463 -1964.8784 0 371300 -1964.8784 -1964.8784 -0.37536875 0.11187018 -0.64133917 -0.59663725 -1964.8784 0 371400 -1964.8784 -1964.8784 0.00065506728 -0.0010782509 0.0010844824 0.0019589704 -1964.8784 0 371500 -1964.8784 -1964.8784 -0.00017751047 -0.0036688115 0.0050230322 -0.0018867521 -1964.8784 0 371571 -1964.8784 -1964.8784 9.5728802e-06 4.8243782e-05 -3.53935e-05 1.5868359e-05 -1964.8784 0 Loop time of 3.44987 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 = -1964.78263772 -1964.87838674 -1964.87838674 Force two-norm initial, final = 16.3695 5.43493e-08 Force max component initial, final = 15.6478 4.19396e-08 Final line search alpha, max atom move = 1 4.19396e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4325 | 2.4325 | 2.4325 | 0.0 | 70.51 Neigh | 0.59225 | 0.59225 | 0.59225 | 0.0 | 17.17 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 3.52 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.03 Other | | 0.3024 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 371571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371571 -1965.9512 -1965.9512 -6625.5672 862.6447 -563.77857 -20175.568 -1965.9512 0 371600 -1966.0614 -1966.0614 575.18821 96.05401 -126.62558 1756.1362 -1966.0614 0 371700 -1966.0708 -1966.0708 6.6724228 10.52541 42.11221 -32.620352 -1966.0708 0 371800 -1966.0712 -1966.0712 66.733467 67.297163 55.379698 77.523541 -1966.0712 0 371900 -1966.0713 -1966.0713 -33.072793 -38.890567 -15.067441 -45.260371 -1966.0713 0 372000 -1966.0713 -1966.0713 10.719577 4.4007313 20.554287 7.2037126 -1966.0713 0 372100 -1966.0713 -1966.0713 0.077616096 0.118351 0.080252112 0.034245176 -1966.0713 0 372200 -1966.0713 -1966.0713 0.0035979009 0.014532618 -0.014179502 0.010440587 -1966.0713 0 372300 -1966.0713 -1966.0713 6.2574927e-06 -1.5806885e-05 5.4252948e-05 -1.9673585e-05 -1966.0713 0 372389 -1966.0713 -1966.0713 -4.1399288e-07 -6.0370668e-07 -2.7422189e-08 -6.1084976e-07 -1966.0713 0 Loop time of 2.81162 on 1 procs for 818 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 = -1965.95121582 -1966.07126027 -1966.07126027 Force two-norm initial, final = 18.3264 7.54288e-10 Force max component initial, final = 17.5404 5.31082e-10 Final line search alpha, max atom move = 1 5.31082e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8967 | 1.8967 | 1.8967 | 0.0 | 67.46 Neigh | 0.60154 | 0.60154 | 0.60154 | 0.0 | 21.39 Comm | 0.097646 | 0.097646 | 0.097646 | 0.0 | 3.47 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.03 Other | | 0.2146 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 224 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 : 372389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372389 -1967.2383 -1967.2383 -6960.5962 586.4145 -460.00349 -21008.2 -1967.2383 0 372400 -1967.3463 -1967.3463 -1675.391 -6396.1639 -1997.9737 3367.9647 -1967.3463 0 372500 -1967.3743 -1967.3743 -121.79999 -72.45015 -170.06861 -122.88122 -1967.3743 0 372600 -1967.3748 -1967.3748 -1.5508118 -19.894413 2.0249115 13.217066 -1967.3748 0 372700 -1967.3748 -1967.3748 2.6259551 17.183283 25.494716 -34.800134 -1967.3748 0 372800 -1967.3748 -1967.3748 1.9320487 1.6894677 -0.70012053 4.806799 -1967.3748 0 372900 -1967.3748 -1967.3748 -0.36640835 -0.58169875 -0.91005689 0.39253058 -1967.3748 0 373000 -1967.3748 -1967.3748 0.46775201 -0.056634593 1.0102398 0.44965083 -1967.3748 0 373100 -1967.3748 -1967.3748 -0.0010317278 0.0015753157 0.0019726685 -0.0066431676 -1967.3748 0 373200 -1967.3748 -1967.3748 0.00033186228 0.00046462987 0.00038464685 0.00014631013 -1967.3748 0 373300 -1967.3748 -1967.3748 -4.5861376e-07 -9.2861298e-08 -1.2319272e-06 -5.1052761e-08 -1967.3748 0 373325 -1967.3748 -1967.3748 -9.4641199e-08 -2.175925e-07 -1.4340451e-07 7.7073405e-08 -1967.3748 0 Loop time of 3.04895 on 1 procs for 936 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 = -1967.23827379 -1967.37480844 -1967.37480844 Force two-norm initial, final = 19.1104 5.86883e-10 Force max component initial, final = 18.2549 1.88955e-10 Final line search alpha, max atom move = 1 1.88955e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3202 | 2.3202 | 2.3202 | 0.0 | 76.10 Neigh | 0.37467 | 0.37467 | 0.37467 | 0.0 | 12.29 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 3.80 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.04 Other | | 0.2369 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 178 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 : 373325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373325 -1968.5787 -1968.5787 -7058.474 150.25809 -238.59262 -21087.087 -1968.5787 0 373400 -1968.7165 -1968.7165 -272.7313 380.81166 -639.71915 -559.28641 -1968.7165 0 373500 -1968.7192 -1968.7192 10.685711 40.73877 -83.488412 74.806774 -1968.7192 0 373600 -1968.7192 -1968.7192 -0.93987227 4.2555617 -12.255375 5.1801967 -1968.7192 0 373700 -1968.7192 -1968.7192 27.537484 22.519987 39.613143 20.479322 -1968.7192 0 373800 -1968.7192 -1968.7192 7.6762204 21.373624 2.2671724 -0.61213542 -1968.7192 0 373900 -1968.7192 -1968.7192 -0.025868421 -0.081916606 0.012419913 -0.00810857 -1968.7192 0 374000 -1968.7192 -1968.7192 -0.0047105208 -0.0032335823 -0.0070218466 -0.0038761335 -1968.7192 0 374100 -1968.7192 -1968.7192 -4.1293698e-06 -1.7799953e-05 -1.9461677e-06 7.3580111e-06 -1968.7192 0 374171 -1968.7192 -1968.7192 2.586863e-08 5.0669757e-08 8.6244577e-08 -5.9308444e-08 -1968.7192 0 Loop time of 3.12437 on 1 procs for 846 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 = -1968.57871319 -1968.71922211 -1968.71922211 Force two-norm initial, final = 19.1887 2.27656e-10 Force max component initial, final = 18.3138 7.48671e-11 Final line search alpha, max atom move = 1 7.48671e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0497 | 2.0497 | 2.0497 | 0.0 | 65.60 Neigh | 0.6117 | 0.6117 | 0.6117 | 0.0 | 19.58 Comm | 0.093497 | 0.093497 | 0.093497 | 0.0 | 2.99 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.03 Other | | 0.3683 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 244 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 : 374171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374171 -1969.8658 -1969.8658 -6662.4262 -522.57827 94.296172 -19558.996 -1969.8658 0 374200 -1969.9787 -1969.9787 -277.48372 -250.65363 -401.76683 -180.03068 -1969.9787 0 374300 -1969.9874 -1969.9874 -73.94221 -190.84952 101.60842 -132.58554 -1969.9874 0 374400 -1969.9877 -1969.9877 -5.2590922 -8.5972582 9.968616 -17.148635 -1969.9877 0 374500 -1969.9877 -1969.9877 -32.981781 -35.765996 -39.675758 -23.503588 -1969.9877 0 374600 -1969.9877 -1969.9877 -19.405269 -24.413518 -5.3497665 -28.452523 -1969.9877 0 374700 -1969.9877 -1969.9877 -0.064978527 0.3170767 0.49451884 -1.0065311 -1969.9877 0 374800 -1969.9877 -1969.9877 0.0079074219 0.0055459343 0.026759572 -0.0085832407 -1969.9877 0 374900 -1969.9877 -1969.9877 -1.1463686e-05 8.6128727e-07 2.3681283e-05 -5.8933629e-05 -1969.9877 0 374983 -1969.9877 -1969.9877 2.5303808e-08 -6.0874989e-09 2.690774e-09 7.9308148e-08 -1969.9877 0 Loop time of 2.72862 on 1 procs for 812 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 = -1969.86581636 -1969.98769085 -1969.98769085 Force two-norm initial, final = 17.8161 1.07278e-10 Force max component initial, final = 16.9778 6.88479e-11 Final line search alpha, max atom move = 1 6.88479e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0141 | 2.0141 | 2.0141 | 0.0 | 73.81 Neigh | 0.42338 | 0.42338 | 0.42338 | 0.0 | 15.52 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 4.16 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.03 Other | | 0.1766 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 267 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 : 374983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374983 -1970.9352 -1970.9352 -5420.7031 -1367.885 805.36148 -15699.586 -1970.9352 0 375000 -1971.0021 -1971.0021 460.20029 1251.5053 -380.62463 509.72017 -1971.0021 0 375100 -1971.0135 -1971.0135 34.777662 40.546017 29.028755 34.758213 -1971.0135 0 375200 -1971.0138 -1971.0138 -69.199339 -40.099303 -96.462596 -71.036116 -1971.0138 0 375300 -1971.0138 -1971.0138 24.040516 38.903 33.028542 0.19000462 -1971.0138 0 375400 -1971.0138 -1971.0138 0.12064405 0.061031932 0.18954372 0.11135649 -1971.0138 0 375500 -1971.0138 -1971.0138 0.015764028 0.023105364 0.016593527 0.007593192 -1971.0138 0 375600 -1971.0138 -1971.0138 0.0011860993 0.016338774 -0.010645595 -0.0021348814 -1971.0138 0 375700 -1971.0138 -1971.0138 0.00020422825 0.00020733689 0.0002024013 0.00020294656 -1971.0138 0 375800 -1971.0138 -1971.0138 1.2576038e-07 1.389996e-07 1.6231154e-07 7.597e-08 -1971.0138 0 375845 -1971.0138 -1971.0138 4.4716032e-08 2.4032134e-07 -2.6111898e-07 1.5494574e-07 -1971.0138 0 Loop time of 2.70406 on 1 procs for 862 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 = -1970.93521959 -1971.01376875 -1971.01376875 Force two-norm initial, final = 14.3774 3.48668e-10 Force max component initial, final = 13.6214 2.26469e-10 Final line search alpha, max atom move = 1 2.26469e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8779 | 1.8779 | 1.8779 | 0.0 | 69.45 Neigh | 0.49268 | 0.49268 | 0.49268 | 0.0 | 18.22 Comm | 0.076028 | 0.076028 | 0.076028 | 0.0 | 2.81 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.04 Other | | 0.2563 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 375845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375845 -1971.5962 -1971.5962 -3310.0097 -2191.4794 1618.3753 -9356.925 -1971.5962 0 375900 -1971.6228 -1971.6228 301.8554 589.88062 42.242086 273.4435 -1971.6228 0 376000 -1971.6236 -1971.6236 3.3226449 -0.51982613 -0.26489289 10.752654 -1971.6236 0 376100 -1971.6236 -1971.6236 -3.1250893 -4.0705737 -3.9008142 -1.40388 -1971.6236 0 376200 -1971.6236 -1971.6236 -1.2038986 -1.2880751 -1.2369001 -1.0867206 -1971.6236 0 376300 -1971.6236 -1971.6236 -0.33206765 0.1119026 0.027856244 -1.1359618 -1971.6236 0 376400 -1971.6236 -1971.6236 -0.028454724 -0.089838976 0.0086939581 -0.0042191541 -1971.6236 0 376500 -1971.6236 -1971.6236 -0.0043160084 -0.007508069 -0.0093472419 0.0039072857 -1971.6236 0 376600 -1971.6236 -1971.6236 9.8702253e-05 0.00025530363 -0.00023321642 0.00027401955 -1971.6236 0 376700 -1971.6236 -1971.6236 -6.2951822e-07 -2.5146393e-07 -1.3295707e-06 -3.0752006e-07 -1971.6236 0 376773 -1971.6236 -1971.6236 -4.2160988e-08 -5.2451274e-08 -2.9746318e-08 -4.4285373e-08 -1971.6236 0 Loop time of 2.49854 on 1 procs for 928 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 = -1971.59615006 -1971.62361148 -1971.62361148 Force two-norm initial, final = 8.86051 9.15445e-11 Force max component initial, final = 8.11537 4.54829e-11 Final line search alpha, max atom move = 1 4.54829e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8397 | 1.8397 | 1.8397 | 0.0 | 73.63 Neigh | 0.3383 | 0.3383 | 0.3383 | 0.0 | 13.54 Comm | 0.086499 | 0.086499 | 0.086499 | 0.0 | 3.46 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.04 Other | | 0.2328 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 Neighbor list builds = 190 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 : 376773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376773 -1971.7176 -1971.7176 -687.60856 -3040.0357 2466.2496 -1489.0396 -1971.7176 0 376800 -1971.7184 -1971.7184 -181.80107 -139.65642 -207.36517 -198.38164 -1971.7184 0 376900 -1971.7185 -1971.7185 -0.11526108 -15.661982 -2.894468 18.210667 -1971.7185 0 377000 -1971.7185 -1971.7185 0.055105767 0.34666996 -0.25229954 0.070946884 -1971.7185 0 377100 -1971.7185 -1971.7185 -0.1637869 -0.1712627 -0.88714505 0.56704705 -1971.7185 0 377200 -1971.7185 -1971.7185 -0.0014073126 -0.0089956608 -0.010929083 0.015702806 -1971.7185 0 377291 -1971.7185 -1971.7185 2.1412087e-05 -0.00031830704 5.7778375e-05 0.00032476492 -1971.7185 0 Loop time of 1.46582 on 1 procs for 518 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 = -1971.71762785 -1971.71849784 -1971.71849784 Force two-norm initial, final = 3.65388 5.66815e-07 Force max component initial, final = 2.63611 2.81613e-07 Final line search alpha, max atom move = 1 2.81613e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1148 | 1.1148 | 1.1148 | 0.0 | 76.05 Neigh | 0.1545 | 0.1545 | 0.1545 | 0.0 | 10.54 Comm | 0.036895 | 0.036895 | 0.036895 | 0.0 | 2.52 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.04 Other | | 0.1589 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377291 -1971.3228 -1971.3228 2175.4367 -3255.1393 3238.6045 6542.8448 -1971.3228 0 377300 -1971.3318 -1971.3318 439.24674 29.55318 1968.4795 -680.29245 -1971.3318 0 377400 -1971.3354 -1971.3354 -178.14234 -80.196285 -228.68637 -225.54437 -1971.3354 0 377500 -1971.3354 -1971.3354 -31.677407 -42.615303 -43.359211 -9.0577069 -1971.3354 0 377600 -1971.3354 -1971.3354 -5.7728083 -4.66835 -3.7395436 -8.9105314 -1971.3354 0 377700 -1971.3354 -1971.3354 0.087686307 -0.54794967 0.65997198 0.15103661 -1971.3354 0 377800 -1971.3354 -1971.3354 0.0009790312 0.0029714857 -0.00047824184 0.00044384979 -1971.3354 0 377900 -1971.3354 -1971.3354 0.00056130342 0.00080775763 0.00068651403 0.00018963861 -1971.3354 0 378000 -1971.3354 -1971.3354 -2.4865928e-07 -1.4724022e-05 1.7571968e-05 -3.5939234e-06 -1971.3354 0 378100 -1971.3354 -1971.3354 1.4971605e-07 6.2035197e-07 3.0810621e-07 -4.7931002e-07 -1971.3354 0 378109 -1971.3354 -1971.3354 -6.3200432e-08 1.3628093e-07 -7.3748788e-08 -2.5213343e-07 -1971.3354 0 Loop time of 1.96122 on 1 procs for 818 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 = -1971.32281408 -1971.33537631 -1971.33537631 Force two-norm initial, final = 7.17482 2.62419e-10 Force max component initial, final = 5.67329 2.18615e-10 Final line search alpha, max atom move = 1 2.18615e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4871 | 1.4871 | 1.4871 | 0.0 | 75.83 Neigh | 0.22555 | 0.22555 | 0.22555 | 0.0 | 11.50 Comm | 0.060044 | 0.060044 | 0.060044 | 0.0 | 3.06 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.05 Other | | 0.1872 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60170 ave 60170 max 60170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60170 Ave neighs/atom = 518.707 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 : 378109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378109 -1970.5762 -1970.5762 4184.7507 -3482.7144 3640.7248 12396.242 -1970.5762 0 378200 -1970.6183 -1970.6183 -408.04609 -608.4763 -18.303897 -597.35808 -1970.6183 0 378300 -1970.6188 -1970.6188 11.57633 49.975083 -20.583761 5.3376667 -1970.6188 0 378400 -1970.6188 -1970.6188 -8.0944971 -4.6582117 -16.778209 -2.8470706 -1970.6188 0 378500 -1970.6188 -1970.6188 -1.6212713 -1.0367208 -1.3710752 -2.4560179 -1970.6188 0 378600 -1970.6188 -1970.6188 0.0012901161 0.0097519805 -0.0047791425 -0.0011024897 -1970.6188 0 378700 -1970.6188 -1970.6188 -9.5759912e-06 -3.3465766e-06 2.0035436e-07 -2.5581751e-05 -1970.6188 0 378798 -1970.6188 -1970.6188 1.5278369e-08 9.5609439e-09 2.0319294e-08 1.595487e-08 -1970.6188 0 Loop time of 2.27127 on 1 procs for 689 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 = -1970.57621307 -1970.6187872 -1970.6187872 Force two-norm initial, final = 12.1278 3.94315e-11 Force max component initial, final = 10.7501 1.76232e-11 Final line search alpha, max atom move = 1 1.76232e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5773 | 1.5773 | 1.5773 | 0.0 | 69.45 Neigh | 0.37495 | 0.37495 | 0.37495 | 0.0 | 16.51 Comm | 0.088212 | 0.088212 | 0.088212 | 0.0 | 3.88 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.04 Other | | 0.2298 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 378798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378798 -1969.8653 -1969.8653 4350.7694 922.35289 -238.78736 12368.743 -1969.8653 0 378800 -1969.868 -1969.868 402.85846 1748.9247 2047.8807 -2588.2301 -1969.868 0 378900 -1969.9061 -1969.9061 -34.968801 -27.635147 -62.716624 -14.554633 -1969.9061 0 379000 -1969.9063 -1969.9063 -10.061062 5.6561177 -15.678744 -20.16056 -1969.9063 0 379100 -1969.9063 -1969.9063 6.47882 17.311059 0.043403475 2.0819978 -1969.9063 0 379200 -1969.9063 -1969.9063 0.012282894 0.030254566 -0.022466311 0.029060426 -1969.9063 0 379300 -1969.9063 -1969.9063 0.0066565299 0.0084765109 0.0066097005 0.0048833782 -1969.9063 0 379400 -1969.9063 -1969.9063 0.023516624 0.010692525 0.030425847 0.0294315 -1969.9063 0 379500 -1969.9063 -1969.9063 0.00083120464 -0.0016242065 0.00069828701 0.0034195335 -1969.9063 0 379600 -1969.9063 -1969.9063 8.0484479e-07 7.1789043e-07 9.394134e-07 7.5723053e-07 -1969.9063 0 379700 -1969.9063 -1969.9063 -3.8614351e-09 1.4212133e-07 -7.8207935e-08 -7.5497699e-08 -1969.9063 0 379727 -1969.9063 -1969.9063 1.3542735e-07 1.3322877e-07 2.9270745e-08 2.4378252e-07 -1969.9063 0 Loop time of 3.2901 on 1 procs for 929 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 = -1969.86528908 -1969.90634948 -1969.90634948 Force two-norm initial, final = 11.307 2.44678e-10 Force max component initial, final = 10.7289 2.11452e-10 Final line search alpha, max atom move = 1 2.11452e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3753 | 2.3753 | 2.3753 | 0.0 | 72.20 Neigh | 0.30745 | 0.30745 | 0.30745 | 0.0 | 9.34 Comm | 0.21253 | 0.21253 | 0.21253 | 0.0 | 6.46 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.03 Other | | 0.3935 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 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 : 379727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379727 -1968.8854 -1968.8854 5830.8786 -2836.1744 3144.6 17184.21 -1968.8854 0 379800 -1968.9596 -1968.9596 -0.42603269 985.36086 -666.09074 -320.54822 -1968.9596 0 379900 -1968.9615 -1968.9615 -12.961231 8.1065801 -37.013739 -9.9765338 -1968.9615 0 380000 -1968.9615 -1968.9615 -34.878962 -85.712209 -26.238324 7.3136489 -1968.9615 0 380100 -1968.9615 -1968.9615 -4.4146772 -6.8102636 -3.4643902 -2.9693778 -1968.9615 0 380200 -1968.9615 -1968.9615 0.36449897 1.5716388 2.813682 -3.2918239 -1968.9615 0 380300 -1968.9615 -1968.9615 0.12663711 0.074685523 0.1515566 0.15366922 -1968.9615 0 380400 -1968.9615 -1968.9615 0.038583089 0.010412114 0.078496123 0.026841031 -1968.9615 0 380500 -1968.9615 -1968.9615 0.00033626195 -0.083306843 0.032284898 0.052030731 -1968.9615 0 380600 -1968.9615 -1968.9615 -0.0012798688 -0.00078708373 -0.001448058 -0.0016044648 -1968.9615 0 380700 -1968.9615 -1968.9615 4.7070338e-06 1.4307475e-05 -1.0466805e-06 8.6030739e-07 -1968.9615 0 380800 -1968.9615 -1968.9615 -6.9814584e-07 -1.0541938e-06 -7.4292505e-07 -2.973187e-07 -1968.9615 0 380900 -1968.9615 -1968.9615 5.9697352e-08 5.4391251e-08 1.2752975e-07 -2.8289491e-09 -1968.9615 0 380983 -1968.9615 -1968.9615 1.5412717e-08 1.5362111e-08 1.8581922e-09 2.9017849e-08 -1968.9615 0 Loop time of 3.11168 on 1 procs for 1256 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 = -1968.88542461 -1968.96154216 -1968.96154216 Force two-norm initial, final = 16.0839 3.8941e-11 Force max component initial, final = 14.9098 2.51756e-11 Final line search alpha, max atom move = 1 2.51756e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.326 | 2.326 | 2.326 | 0.0 | 74.75 Neigh | 0.36074 | 0.36074 | 0.36074 | 0.0 | 11.59 Comm | 0.10298 | 0.10298 | 0.10298 | 0.0 | 3.31 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.04 Other | | 0.3202 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 380983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380983 -1967.9517 -1967.9517 5869.0808 -2568.4203 2848.0793 17327.583 -1967.9517 0 381000 -1968.0185 -1968.0185 -545.9041 -781.11575 -217.84253 -638.75401 -1968.0185 0 381100 -1968.0276 -1968.0276 -60.983072 -332.07277 30.273175 118.85037 -1968.0276 0 381200 -1968.0277 -1968.0277 -37.612111 -25.096608 -33.543349 -54.196376 -1968.0277 0 381300 -1968.0277 -1968.0277 -3.3575265 0.52388452 -14.944598 4.3481338 -1968.0277 0 381400 -1968.0277 -1968.0277 -2.5304533 3.6355487 -8.6581992 -2.5687093 -1968.0277 0 381500 -1968.0277 -1968.0277 -0.042721176 -0.40430758 0.80954474 -0.53340069 -1968.0277 0 381600 -1968.0277 -1968.0277 0.027264811 -0.0028791516 0.16641859 -0.081745007 -1968.0277 0 381654 -1968.0277 -1968.0277 -0.014460651 -0.38614414 0.17441345 0.16834874 -1968.0277 0 Loop time of 2.7445 on 1 procs for 671 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 = -1967.95174186 -1968.02769181 -1968.02769181 Force two-norm initial, final = 16.1213 0.000448715 Force max component initial, final = 15.0394 0.00033531 Final line search alpha, max atom move = 1 0.00033531 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.877 | 1.877 | 1.877 | 0.0 | 68.39 Neigh | 0.56564 | 0.56564 | 0.56564 | 0.0 | 20.61 Comm | 0.12058 | 0.12058 | 0.12058 | 0.0 | 4.39 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.03 Other | | 0.1804 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 228 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 : 381654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381654 -1967.1188 -1967.1188 5294.7658 -2341.9595 2437.3845 15788.873 -1967.1188 0 381700 -1967.1794 -1967.1794 -49.641665 -99.046528 -242.24443 192.36596 -1967.1794 0 381800 -1967.1815 -1967.1815 8.5002619 13.698138 9.5405853 2.2620624 -1967.1815 0 381900 -1967.1815 -1967.1815 3.8734418 -1.8781747 9.5096426 3.9888573 -1967.1815 0 382000 -1967.1815 -1967.1815 1.2354233 2.7541123 0.46367284 0.48848485 -1967.1815 0 382100 -1967.1815 -1967.1815 1.1843203 2.355381 -0.90588993 2.1034699 -1967.1815 0 382200 -1967.1815 -1967.1815 -0.00067974981 -0.014145579 -0.02193676 0.03404309 -1967.1815 0 382300 -1967.1815 -1967.1815 0.00015256775 0.00024281137 5.6822148e-05 0.00015806973 -1967.1815 0 382400 -1967.1815 -1967.1815 2.4541312e-07 4.9899318e-07 1.3402273e-06 -1.1029811e-06 -1967.1815 0 382500 -1967.1815 -1967.1815 -3.0958534e-08 -2.546188e-08 -9.034615e-08 2.2932429e-08 -1967.1815 0 382528 -1967.1815 -1967.1815 2.2208242e-08 6.1960068e-09 1.4641905e-08 4.5786814e-08 -1967.1815 0 Loop time of 3.27313 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 = -1967.1187891 -1967.18153284 -1967.18153284 Force two-norm initial, final = 14.6672 9.54532e-11 Force max component initial, final = 13.7088 3.97533e-11 Final line search alpha, max atom move = 1 3.97533e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3403 | 2.3403 | 2.3403 | 0.0 | 71.50 Neigh | 0.45642 | 0.45642 | 0.45642 | 0.0 | 13.94 Comm | 0.095729 | 0.095729 | 0.095729 | 0.0 | 2.92 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.03 Other | | 0.3795 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 382528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382528 -1966.4176 -1966.4176 4567.6549 -1813.7788 2018.0568 13498.687 -1966.4176 0 382600 -1966.4626 -1966.4626 -91.28073 -238.27316 -23.874135 -11.694893 -1966.4626 0 382700 -1966.4634 -1966.4634 -27.217871 -66.298819 -13.116932 -2.2378634 -1966.4634 0 382800 -1966.4635 -1966.4635 -70.575614 -122.5973 -22.952073 -66.177468 -1966.4635 0 382900 -1966.4635 -1966.4635 1.4307275 2.6744015 1.1945865 0.42319439 -1966.4635 0 383000 -1966.4635 -1966.4635 0.16061375 -1.2974394 3.5568357 -1.7775551 -1966.4635 0 383100 -1966.4635 -1966.4635 0.0093248742 -0.0039278654 0.87329307 -0.84139058 -1966.4635 0 383200 -1966.4635 -1966.4635 0.0064390946 0.0076464934 0.010536977 0.001133813 -1966.4635 0 383300 -1966.4635 -1966.4635 -1.6087823e-05 -4.3183647e-06 1.942776e-05 -6.3372865e-05 -1966.4635 0 383400 -1966.4635 -1966.4635 1.7454901e-07 2.6063499e-07 2.2855677e-07 3.445529e-08 -1966.4635 0 383425 -1966.4635 -1966.4635 1.2646508e-07 1.7371983e-07 7.904613e-08 1.2662929e-07 -1966.4635 0 Loop time of 3.28141 on 1 procs for 897 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 = -1966.41764992 -1966.46347234 -1966.46347234 Force two-norm initial, final = 12.5027 2.49436e-10 Force max component initial, final = 11.7242 1.50936e-10 Final line search alpha, max atom move = 1 1.50936e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4402 | 2.4402 | 2.4402 | 0.0 | 74.36 Neigh | 0.43836 | 0.43836 | 0.43836 | 0.0 | 13.36 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 3.72 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.03 Other | | 0.2794 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 175 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 : 383425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383425 -1965.8652 -1965.8652 3568.406 -1522.8504 1533.8376 10694.231 -1965.8652 0 383500 -1965.8935 -1965.8935 -298.77177 -252.20997 -354.47329 -289.63205 -1965.8935 0 383600 -1965.8942 -1965.8942 -3.6360504 -2.5088116 -6.0301281 -2.3692114 -1965.8942 0 383700 -1965.8942 -1965.8942 8.4964489 7.9571982 30.151444 -12.619295 -1965.8942 0 383800 -1965.8942 -1965.8942 -0.93933337 0.066033997 -0.23264586 -2.6513882 -1965.8942 0 383900 -1965.8942 -1965.8942 0.2527398 -0.77055516 0.85157679 0.67719777 -1965.8942 0 384000 -1965.8942 -1965.8942 0.64328689 0.31838308 1.1252094 0.48626822 -1965.8942 0 384100 -1965.8942 -1965.8942 -0.48021142 -0.29149559 -0.48280159 -0.66633707 -1965.8942 0 384200 -1965.8942 -1965.8942 -0.00086214606 -0.0013586263 0.0018014916 -0.0030293035 -1965.8942 0 384201 -1965.8942 -1965.8942 0.014208787 0.00024801167 0.013418332 0.028960018 -1965.8942 0 Loop time of 2.76903 on 1 procs for 776 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 = -1965.86516507 -1965.89416777 -1965.89416777 Force two-norm initial, final = 9.90445 2.85701e-05 Force max component initial, final = 9.29115 2.51601e-05 Final line search alpha, max atom move = 1 2.51601e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.052 | 2.052 | 2.052 | 0.0 | 74.11 Neigh | 0.30472 | 0.30472 | 0.30472 | 0.0 | 11.00 Comm | 0.15771 | 0.15771 | 0.15771 | 0.0 | 5.70 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.03 Other | | 0.2535 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 384201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384201 -1965.4666 -1965.4666 2568.9209 -1169.6931 1106.7385 7769.7173 -1965.4666 0 384300 -1965.4817 -1965.4817 0.43237373 140.11565 -69.806375 -69.012153 -1965.4817 0 384400 -1965.482 -1965.482 -29.549676 -35.031886 -27.807503 -25.809639 -1965.482 0 384500 -1965.482 -1965.482 -0.15516538 -5.2613779 -2.2310436 7.0269254 -1965.482 0 384600 -1965.482 -1965.482 0.91528022 -0.10955272 5.057289 -2.2018956 -1965.482 0 384700 -1965.482 -1965.482 -0.34734025 -0.30161821 -0.62927654 -0.11112602 -1965.482 0 384800 -1965.482 -1965.482 -0.0093456109 -0.00049003442 -0.011333156 -0.016213643 -1965.482 0 384900 -1965.482 -1965.482 0.0033169387 0.0011956109 0.0031877276 0.0055674776 -1965.482 0 385000 -1965.482 -1965.482 2.4286718e-06 0.00017362511 4.2191112e-05 -0.00020853021 -1965.482 0 385100 -1965.482 -1965.482 1.6363214e-07 -7.0439642e-08 3.2672809e-07 2.3460797e-07 -1965.482 0 385200 -1965.482 -1965.482 -6.8091015e-08 -1.3735391e-07 2.645556e-09 -6.9564693e-08 -1965.482 0 385209 -1965.482 -1965.482 1.3723803e-08 1.5044044e-08 2.762532e-08 -1.4979546e-09 -1965.482 0 Loop time of 3.59082 on 1 procs for 1008 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 = -1965.46664577 -1965.48200534 -1965.48200534 Force two-norm initial, final = 7.19659 3.62665e-11 Force max component initial, final = 6.75193 2.40104e-11 Final line search alpha, max atom move = 1 2.40104e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6793 | 2.6793 | 2.6793 | 0.0 | 74.61 Neigh | 0.33027 | 0.33027 | 0.33027 | 0.0 | 9.20 Comm | 0.17151 | 0.17151 | 0.17151 | 0.0 | 4.78 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.03 Other | | 0.4083 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 150 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 : 385209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385209 -1965.2255 -1965.2255 1535.8887 -639.23722 620.8749 4626.0285 -1965.2255 0 385300 -1965.2311 -1965.2311 34.177338 -2.1374516 65.767411 38.902055 -1965.2311 0 385400 -1965.2312 -1965.2312 -2.3005773 -0.12284529 0.57399134 -7.3528779 -1965.2312 0 385500 -1965.2312 -1965.2312 -1.6091753 -2.5346609 -0.64504706 -1.6478179 -1965.2312 0 385600 -1965.2312 -1965.2312 -1.426507 -2.0921035 -0.81729573 -1.3701218 -1965.2312 0 385700 -1965.2312 -1965.2312 -0.093379611 -0.047339776 -0.16519191 -0.067607147 -1965.2312 0 385800 -1965.2312 -1965.2312 -0.025194887 -0.0021026426 -0.050364104 -0.023117914 -1965.2312 0 385876 -1965.2312 -1965.2312 -0.0054083937 -0.0050149067 -0.0011464118 -0.010063863 -1965.2312 0 Loop time of 2.43999 on 1 procs for 667 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 = -1965.2254997 -1965.23115709 -1965.23115709 Force two-norm initial, final = 4.27947 2.02327e-05 Force max component initial, final = 4.02075 8.74706e-06 Final line search alpha, max atom move = 1 8.74706e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7749 | 1.7749 | 1.7749 | 0.0 | 72.74 Neigh | 0.35078 | 0.35078 | 0.35078 | 0.0 | 14.38 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 4.41 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.03 Other | | 0.2057 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 126 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 : 385876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385876 -1965.1415 -1965.1415 496.18489 -293.15245 212.72871 1568.9784 -1965.1415 0 385900 -1965.1421 -1965.1421 -145.86759 -21.877991 -279.02604 -136.69873 -1965.1421 0 386000 -1965.1422 -1965.1422 -14.446321 -5.0475703 -14.141427 -24.149967 -1965.1422 0 386100 -1965.1422 -1965.1422 0.17835558 -0.69382577 3.9109133 -2.6820208 -1965.1422 0 386200 -1965.1422 -1965.1422 0.12859611 -0.28290492 0.31471382 0.35397944 -1965.1422 0 386300 -1965.1422 -1965.1422 -0.0066830984 0.018572669 -0.0018056027 -0.036816362 -1965.1422 0 386400 -1965.1422 -1965.1422 -0.0093807683 -0.012569394 0.0012320781 -0.016804989 -1965.1422 0 386500 -1965.1422 -1965.1422 -0.008136257 -0.014674872 -0.017704906 0.0079710069 -1965.1422 0 386600 -1965.1422 -1965.1422 0.00029836516 2.0902442e-05 0.00055363939 0.00032055366 -1965.1422 0 386700 -1965.1422 -1965.1422 -1.1362016e-08 1.0152563e-06 -6.3811702e-07 -4.112253e-07 -1965.1422 0 386746 -1965.1422 -1965.1422 3.5273858e-08 3.0271233e-08 2.6980656e-08 4.8569687e-08 -1965.1422 0 Loop time of 3.08479 on 1 procs for 870 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 = -1965.14147619 -1965.14218581 -1965.14218581 Force two-norm initial, final = 1.46683 8.02617e-11 Force max component initial, final = 1.36384 4.22191e-11 Final line search alpha, max atom move = 1 4.22191e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3876 | 2.3876 | 2.3876 | 0.0 | 77.40 Neigh | 0.22765 | 0.22765 | 0.22765 | 0.0 | 7.38 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 3.53 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.03 Other | | 0.3593 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 386746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386746 -1965.2143 -1965.2143 -429.61784 173.1469 -183.39271 -1278.6077 -1965.2143 0 386800 -1965.2148 -1965.2148 -46.172363 -46.286541 -83.150472 -9.0800747 -1965.2148 0 386900 -1965.2148 -1965.2148 2.5343421 -1.8683359 4.5681218 4.9032403 -1965.2148 0 387000 -1965.2148 -1965.2148 0.88364966 1.575679 0.10536719 0.96990282 -1965.2148 0 387100 -1965.2148 -1965.2148 -0.038960459 -0.033963046 -0.038191277 -0.044727054 -1965.2148 0 387200 -1965.2148 -1965.2148 3.6761572e-06 -0.001741586 -0.0010171144 0.0027697289 -1965.2148 0 387240 -1965.2148 -1965.2148 2.5948107e-05 -6.7380841e-05 -0.00012366507 0.00026889024 -1965.2148 0 Loop time of 1.89728 on 1 procs for 494 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 = -1965.21434712 -1965.21479155 -1965.21479155 Force two-norm initial, final = 1.18224 1.45552e-06 Force max component initial, final = 1.11147 3.33127e-07 Final line search alpha, max atom move = 1 3.33127e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3105 | 1.3105 | 1.3105 | 0.0 | 69.07 Neigh | 0.24025 | 0.24025 | 0.24025 | 0.0 | 12.66 Comm | 0.092354 | 0.092354 | 0.092354 | 0.0 | 4.87 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.03 Other | | 0.2534 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 387240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387240 -1965.444 -1965.444 -1345.6408 667.8347 -566.37912 -4138.3781 -1965.444 0 387300 -1965.4486 -1965.4486 -110.39349 -189.68651 -7.1264139 -134.36754 -1965.4486 0 387400 -1965.4487 -1965.4487 -2.5813346 -0.88944333 -0.33087958 -6.523681 -1965.4487 0 387500 -1965.4487 -1965.4487 -1.1314191 1.4223188 -8.7985454 3.9819695 -1965.4487 0 387600 -1965.4487 -1965.4487 0.17408163 0.17480831 -0.3659143 0.71335088 -1965.4487 0 387700 -1965.4487 -1965.4487 0.29438746 0.46703499 0.10850543 0.30762196 -1965.4487 0 387755 -1965.4487 -1965.4487 -0.059633284 -0.11576751 -0.024400227 -0.03873212 -1965.4487 0 Loop time of 1.94002 on 1 procs for 515 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 = -1965.44404918 -1965.44873383 -1965.44873383 Force two-norm initial, final = 3.83728 0.000151283 Force max component initial, final = 3.59731 0.00010062 Final line search alpha, max atom move = 1 0.00010062 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3917 | 1.3917 | 1.3917 | 0.0 | 71.73 Neigh | 0.21241 | 0.21241 | 0.21241 | 0.0 | 10.95 Comm | 0.097342 | 0.097342 | 0.097342 | 0.0 | 5.02 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.03 Other | | 0.2379 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 387755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387755 -1965.83 -1965.83 -2280.2513 1014.0322 -950.61241 -6904.1737 -1965.83 0 387800 -1965.8424 -1965.8424 -28.742828 -25.144396 18.919835 -80.003924 -1965.8424 0 387900 -1965.8432 -1965.8432 -22.675957 -18.686795 -10.627315 -38.713761 -1965.8432 0 388000 -1965.8432 -1965.8432 -23.471318 -42.253508 -13.536148 -14.624298 -1965.8432 0 388100 -1965.8432 -1965.8432 -0.036256381 -0.11483744 0.037462859 -0.031394562 -1965.8432 0 388200 -1965.8432 -1965.8432 -0.000422691 -0.0056266391 -0.004827257 0.0091858231 -1965.8432 0 388300 -1965.8432 -1965.8432 -5.1209968e-05 -4.9955039e-05 -4.4927955e-05 -5.8746911e-05 -1965.8432 0 388400 -1965.8432 -1965.8432 -8.9842566e-08 -9.2924266e-08 -9.889878e-08 -7.7704652e-08 -1965.8432 0 388432 -1965.8432 -1965.8432 2.4302961e-08 2.5341286e-07 5.1185062e-09 -1.8562249e-07 -1965.8432 0 Loop time of 2.62415 on 1 procs for 677 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 = -1965.82995178 -1965.84320318 -1965.84320318 Force two-norm initial, final = 6.3891 2.74515e-10 Force max component initial, final = 6.00091 2.20217e-10 Final line search alpha, max atom move = 1 2.20217e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9472 | 1.9472 | 1.9472 | 0.0 | 74.20 Neigh | 0.26473 | 0.26473 | 0.26473 | 0.0 | 10.09 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 5.42 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.03 Other | | 0.2688 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 388432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388432 -1966.3699 -1966.3699 -3145.6302 1280.9501 -1290.2043 -9427.6364 -1966.3699 0 388500 -1966.3948 -1966.3948 376.88512 623.75981 701.76296 -194.86741 -1966.3948 0 388600 -1966.3954 -1966.3954 7.2063108 15.119898 -1.2012782 7.7003131 -1966.3954 0 388700 -1966.3954 -1966.3954 10.190872 58.21828 -6.35467 -21.290993 -1966.3954 0 388800 -1966.3954 -1966.3954 3.8951928 6.0346049 3.4876329 2.1633406 -1966.3954 0 388900 -1966.3954 -1966.3954 -0.21932111 -0.023032048 -1.470934 0.83600272 -1966.3954 0 389000 -1966.3954 -1966.3954 0.25470995 -0.27889256 0.19970934 0.84331306 -1966.3954 0 389005 -1966.3954 -1966.3954 -0.252154 0.31316513 -0.18526063 -0.88436652 -1966.3954 0 Loop time of 2.26762 on 1 procs for 573 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 = -1966.36993548 -1966.39539637 -1966.39539637 Force two-norm initial, final = 8.71759 0.000962917 Force max component initial, final = 8.19287 0.000768548 Final line search alpha, max atom move = 1 0.000768548 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4898 | 1.4898 | 1.4898 | 0.0 | 65.70 Neigh | 0.44628 | 0.44628 | 0.44628 | 0.0 | 19.68 Comm | 0.092684 | 0.092684 | 0.092684 | 0.0 | 4.09 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.03 Other | | 0.238 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 176 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 : 389005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389005 -1967.0578 -1967.0578 -3896.4431 1646.9877 -1609.6684 -11726.649 -1967.0578 0 389100 -1967.0977 -1967.0977 198.51482 270.52341 -3.8934473 328.9145 -1967.0977 0 389200 -1967.098 -1967.098 -22.423329 -55.272987 57.59216 -69.589161 -1967.098 0 389300 -1967.098 -1967.098 -17.017797 -13.155209 5.1311294 -43.029311 -1967.098 0 389400 -1967.098 -1967.098 -4.7636004 0.32671312 -13.992017 -0.62549727 -1967.098 0 389500 -1967.098 -1967.098 -0.45471601 0.011150432 -1.3477371 -0.027561398 -1967.098 0 389600 -1967.098 -1967.098 0.73793303 1.2457653 1.23687 -0.26883622 -1967.098 0 389700 -1967.098 -1967.098 0.027446197 0.078209756 0.056292371 -0.052163536 -1967.098 0 389800 -1967.098 -1967.098 -5.542992e-05 -0.00063416432 0.00027700609 0.00019086847 -1967.098 0 389836 -1967.098 -1967.098 -0.0022893828 -0.0042902626 -0.0020158759 -0.00056200976 -1967.098 0 Loop time of 3.17032 on 1 procs for 831 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 = -1967.05777279 -1967.09798769 -1967.09798769 Force two-norm initial, final = 10.8531 4.1598e-06 Force max component initial, final = 10.1884 3.72624e-06 Final line search alpha, max atom move = 1 3.72624e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2704 | 2.2704 | 2.2704 | 0.0 | 71.61 Neigh | 0.44247 | 0.44247 | 0.44247 | 0.0 | 13.96 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 3.33 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.03 Other | | 0.3506 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 389836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389836 -1967.8765 -1967.8765 -4585.656 1987.1534 -2055.1698 -13688.952 -1967.8765 0 389900 -1967.9306 -1967.9306 -193.03369 -261.87566 -357.82571 40.600308 -1967.9306 0 390000 -1967.9321 -1967.9321 4.4215527 -7.1856506 2.5418458 17.908463 -1967.9321 0 390100 -1967.9321 -1967.9321 23.438846 50.125067 17.530216 2.6612556 -1967.9321 0 390200 -1967.9321 -1967.9321 2.3522575 -11.812184 7.5829054 11.286051 -1967.9321 0 390300 -1967.9321 -1967.9321 0.23068258 0.58849327 -0.56038048 0.66393493 -1967.9321 0 390400 -1967.9321 -1967.9321 -0.21364649 -0.095797118 -0.3149726 -0.23016976 -1967.9321 0 390500 -1967.9321 -1967.9321 -0.0092006094 -0.010422583 -0.0030627276 -0.014116518 -1967.9321 0 390600 -1967.9321 -1967.9321 2.2233115e-05 1.1163462e-06 4.5405571e-05 2.0177427e-05 -1967.9321 0 390693 -1967.9321 -1967.9321 -3.2110419e-08 5.48483e-08 -2.4748035e-08 -1.2643152e-07 -1967.9321 0 Loop time of 3.3417 on 1 procs for 857 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 = -1967.87650469 -1967.93214475 -1967.93214475 Force two-norm initial, final = 12.6969 1.55019e-10 Force max component initial, final = 11.89 1.0982e-10 Final line search alpha, max atom move = 1 1.0982e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4335 | 2.4335 | 2.4335 | 0.0 | 72.82 Neigh | 0.43221 | 0.43221 | 0.43221 | 0.0 | 12.93 Comm | 0.16747 | 0.16747 | 0.16747 | 0.0 | 5.01 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.03 Other | | 0.3073 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 390693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390693 -1968.7923 -1968.7923 -5143.9758 2153.4985 -2420.8779 -15164.548 -1968.7923 0 390700 -1968.8387 -1968.8387 -436.90159 -1417.4005 79.955141 26.740582 -1968.8387 0 390800 -1968.8602 -1968.8602 62.88269 254.47359 242.95139 -308.77691 -1968.8602 0 390900 -1968.8603 -1968.8603 -15.773235 -5.555669 -7.8551183 -33.908918 -1968.8603 0 391000 -1968.8604 -1968.8604 -5.6719475 8.8004278 -3.2785292 -22.537741 -1968.8604 0 391100 -1968.8604 -1968.8604 -3.0970003 -4.113605 -2.9163707 -2.2610251 -1968.8604 0 391200 -1968.8604 -1968.8604 -0.13327799 -0.20033772 -0.10580318 -0.093693064 -1968.8604 0 391300 -1968.8604 -1968.8604 0.00032783064 -0.0022182484 0.0030389147 0.00016282563 -1968.8604 0 391400 -1968.8604 -1968.8604 -7.0357853e-05 -7.037414e-05 -7.0243889e-05 -7.045553e-05 -1968.8604 0 391490 -1968.8604 -1968.8604 -2.1671644e-08 -4.2943527e-07 -3.844728e-07 7.4889314e-07 -1968.8604 0 Loop time of 3.02536 on 1 procs for 797 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 = -1968.79234938 -1968.86035376 -1968.86035376 Force two-norm initial, final = 14.0657 8.51385e-10 Force max component initial, final = 13.1673 6.50294e-10 Final line search alpha, max atom move = 1 6.50294e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2243 | 2.2243 | 2.2243 | 0.0 | 73.52 Neigh | 0.41704 | 0.41704 | 0.41704 | 0.0 | 13.78 Comm | 0.090198 | 0.090198 | 0.090198 | 0.0 | 2.98 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.03 Other | | 0.2927 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 391490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391490 -1969.7419 -1969.7419 -5095.7459 2412.8984 -2660.8218 -15039.314 -1969.7419 0 391500 -1969.7975 -1969.7975 -4099.0774 1648.2501 -5922.2417 -8023.2407 -1969.7975 0 391600 -1969.8112 -1969.8112 -352.29141 -853.29568 -92.039542 -111.539 -1969.8112 0 391700 -1969.8115 -1969.8115 -13.1865 -35.993973 10.400709 -13.966236 -1969.8115 0 391800 -1969.8115 -1969.8115 -0.59157648 -5.3905386 -0.15302932 3.7688385 -1969.8115 0 391900 -1969.8115 -1969.8115 1.1327271 0.24213912 1.1228053 2.033237 -1969.8115 0 392000 -1969.8115 -1969.8115 0.33321391 0.10680425 0.68686889 0.2059686 -1969.8115 0 392100 -1969.8115 -1969.8115 0.29770966 0.65806916 0.34743406 -0.11237425 -1969.8115 0 392200 -1969.8115 -1969.8115 0.11241697 0.34904725 -0.21332 0.20152367 -1969.8115 0 392300 -1969.8115 -1969.8115 -0.003346209 0.0018085701 0.00057192938 -0.012419126 -1969.8115 0 392400 -1969.8115 -1969.8115 0.00046556052 -0.00083054631 0.00024746719 0.0019797607 -1969.8115 0 392500 -1969.8115 -1969.8115 -3.2645942e-06 -2.8101653e-06 -2.3915943e-06 -4.592023e-06 -1969.8115 0 392597 -1969.8115 -1969.8115 -8.0937897e-09 3.8622079e-08 -1.8991749e-08 -4.3911699e-08 -1969.8115 0 Loop time of 3.40931 on 1 procs for 1107 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 = -1969.74185335 -1969.81154377 -1969.81154377 Force two-norm initial, final = 14.0449 6.19399e-11 Force max component initial, final = 13.0539 3.81171e-11 Final line search alpha, max atom move = 1 3.81171e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4854 | 2.4854 | 2.4854 | 0.0 | 72.90 Neigh | 0.38427 | 0.38427 | 0.38427 | 0.0 | 11.27 Comm | 0.1812 | 0.1812 | 0.1812 | 0.0 | 5.31 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.04 Other | | 0.3568 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 228 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 : 392597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392597 -1970.6119 -1970.6119 -4570.4099 2536.3814 -2773.6511 -13473.96 -1970.6119 0 392600 -1970.6207 -1970.6207 1427.8244 -11615.782 3472.5173 12426.738 -1970.6207 0 392700 -1970.6686 -1970.6686 -38.913137 -77.479901 -24.875319 -14.38419 -1970.6686 0 392800 -1970.6688 -1970.6688 4.5977523 6.6412193 -0.85349059 8.0055282 -1970.6688 0 392900 -1970.6688 -1970.6688 -5.7746322 -8.4388563 -10.032853 1.1478128 -1970.6688 0 393000 -1970.6688 -1970.6688 1.1909286 1.8117496 -1.4741805 3.2352168 -1970.6688 0 393100 -1970.6688 -1970.6688 -0.06724939 -0.41585305 0.34227091 -0.12816603 -1970.6688 0 393197 -1970.6688 -1970.6688 0.00045397577 0.0011606193 -0.0013356483 0.0015369562 -1970.6688 0 Loop time of 2.39359 on 1 procs for 600 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.61187835 -1970.66879732 -1970.66879732 Force two-norm initial, final = 12.7028 5.69967e-06 Force max component initial, final = 11.6911 1.33369e-06 Final line search alpha, max atom move = 1 1.33369e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5911 | 1.5911 | 1.5911 | 0.0 | 66.48 Neigh | 0.45817 | 0.45817 | 0.45817 | 0.0 | 19.14 Comm | 0.059597 | 0.059597 | 0.059597 | 0.0 | 2.49 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.03 Other | | 0.2838 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 184 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 : 393197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393197 -1971.244 -1971.244 -3291.7079 2507.2827 -2729.0939 -9653.3125 -1971.244 0 393200 -1971.2483 -1971.2483 1035.2775 -8012.0223 4356.755 6761.0999 -1971.2483 0 393300 -1971.2724 -1971.2724 152.61052 222.12408 261.29039 -25.582919 -1971.2724 0 393400 -1971.2729 -1971.2729 -36.950588 -16.762641 -177.19417 83.105049 -1971.2729 0 393500 -1971.2729 -1971.2729 -3.5916528 -1.5980435 -9.9328801 0.75596523 -1971.2729 0 393600 -1971.2729 -1971.2729 -1.0323023 -0.42521859 -2.3253628 -0.34632557 -1971.2729 0 393700 -1971.2729 -1971.2729 -0.68856289 -2.1203942 1.2154779 -1.1607724 -1971.2729 0 393800 -1971.2729 -1971.2729 -1.2145853 -0.44576397 0.082120522 -3.2801123 -1971.2729 0 393900 -1971.2729 -1971.2729 -0.15071028 -0.40637255 0.048381887 -0.094140179 -1971.2729 0 394000 -1971.2729 -1971.2729 -0.06312877 0.57924082 -0.16632812 -0.60229901 -1971.2729 0 394100 -1971.2729 -1971.2729 0.0068115774 0.011596555 0.0038280907 0.0050100867 -1971.2729 0 394200 -1971.2729 -1971.2729 0.00012737848 0.00018674332 -5.9734296e-06 0.00020136554 -1971.2729 0 394300 -1971.2729 -1971.2729 1.6876977e-07 2.5220288e-07 7.5394443e-07 -4.9983799e-07 -1971.2729 0 394325 -1971.2729 -1971.2729 4.6370433e-07 3.4154176e-07 6.4535962e-07 4.0421161e-07 -1971.2729 0 Loop time of 3.88661 on 1 procs for 1128 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 = -1971.24401234 -1971.27290128 -1971.27290128 Force two-norm initial, final = 9.36625 7.48614e-10 Force max component initial, final = 8.37345 5.59742e-10 Final line search alpha, max atom move = 1 5.59742e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6947 | 2.6947 | 2.6947 | 0.0 | 69.33 Neigh | 0.54422 | 0.54422 | 0.54422 | 0.0 | 14.00 Comm | 0.19756 | 0.19756 | 0.19756 | 0.0 | 5.08 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.01 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.03 Other | | 0.4485 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 394325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394325 -1971.4537 -1971.4537 -1015.4167 2370.3704 -2302.3445 -3114.276 -1971.4537 0 394400 -1971.4568 -1971.4568 22.017164 35.196378 11.348514 19.5066 -1971.4568 0 394500 -1971.4568 -1971.4568 -13.163013 -20.198234 -1.6320741 -17.658731 -1971.4568 0 394600 -1971.4568 -1971.4568 -0.4839809 -0.14127865 -0.58201074 -0.7286533 -1971.4568 0 394700 -1971.4568 -1971.4568 0.054925542 0.27385179 0.17722664 -0.2863018 -1971.4568 0 394800 -1971.4568 -1971.4568 0.0037634932 -0.01855556 0.019193806 0.010652233 -1971.4568 0 394900 -1971.4568 -1971.4568 0.0033037298 0.0033250561 0.0042244049 0.0023617282 -1971.4568 0 395000 -1971.4568 -1971.4568 3.897086e-06 1.2362113e-05 2.2619643e-05 -2.3290498e-05 -1971.4568 0 395100 -1971.4568 -1971.4568 9.8040611e-08 -8.6061777e-07 1.12943e-06 2.530961e-08 -1971.4568 0 395197 -1971.4568 -1971.4568 2.5208233e-08 5.2803e-08 7.0055813e-09 1.5816119e-08 -1971.4568 0 Loop time of 3.1822 on 1 procs for 872 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 = -1971.45367551 -1971.4568183 -1971.4568183 Force two-norm initial, final = 4.03428 5.65195e-11 Force max component initial, final = 2.70081 4.57841e-11 Final line search alpha, max atom move = 1 4.57841e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5469 | 2.5469 | 2.5469 | 0.0 | 80.04 Neigh | 0.21601 | 0.21601 | 0.21601 | 0.0 | 6.79 Comm | 0.083645 | 0.083645 | 0.083645 | 0.0 | 2.63 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.04 Other | | 0.3343 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395197 -1971.1189 -1971.1189 1967.9532 2048.895 -1587.9889 5442.9534 -1971.1189 0 395200 -1971.1201 -1971.1201 1948.9012 163.1643 778.23488 4905.3045 -1971.1201 0 395300 -1971.1272 -1971.1272 -15.160432 -16.755946 -19.410104 -9.3152458 -1971.1272 0 395400 -1971.1273 -1971.1273 0.82327925 1.0486101 2.3391778 -0.91795014 -1971.1273 0 395500 -1971.1273 -1971.1273 -0.61146637 1.3642869 0.24759071 -3.4462767 -1971.1273 0 395600 -1971.1273 -1971.1273 -0.0059024206 0.14274707 -0.041116251 -0.11933808 -1971.1273 0 395700 -1971.1273 -1971.1273 3.8091547e-05 -0.00028795815 0.00017967237 0.00022256042 -1971.1273 0 395800 -1971.1273 -1971.1273 2.7402735e-05 -3.6187956e-05 0.00014683761 -2.8441452e-05 -1971.1273 0 395900 -1971.1273 -1971.1273 4.4675829e-07 -3.0785396e-08 7.9297068e-07 5.7808959e-07 -1971.1273 0 395918 -1971.1273 -1971.1273 -3.68618e-07 -1.133757e-08 -7.5390271e-07 -3.4061371e-07 -1971.1273 0 Loop time of 3.08872 on 1 procs for 721 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 = -1971.11893897 -1971.12726841 -1971.12726841 Force two-norm initial, final = 5.44424 7.20364e-10 Force max component initial, final = 4.72003 6.53888e-10 Final line search alpha, max atom move = 1 6.53888e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2459 | 2.2459 | 2.2459 | 0.0 | 72.71 Neigh | 0.44801 | 0.44801 | 0.44801 | 0.0 | 14.50 Comm | 0.1531 | 0.1531 | 0.1531 | 0.0 | 4.96 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.03 Other | | 0.2405 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 162 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 : 395918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395918 -1970.2724 -1970.2724 4865.9792 1361.5712 -693.45539 13929.822 -1970.2724 0 396000 -1970.3241 -1970.3241 -130.69756 -470.27294 69.405054 8.7752135 -1970.3241 0 396100 -1970.3246 -1970.3246 -4.5808531 -8.581759 -0.48782134 -4.6729788 -1970.3246 0 396200 -1970.3246 -1970.3246 47.141457 21.296391 77.57748 42.5505 -1970.3246 0 396300 -1970.3246 -1970.3246 -0.12062152 -0.2425377 0.27547738 -0.39480423 -1970.3246 0 396400 -1970.3246 -1970.3246 -0.00070955261 -4.7200572e-05 -0.0026036058 0.00052214852 -1970.3246 0 396500 -1970.3246 -1970.3246 -2.1044873e-05 0.00015137166 -1.6478876e-05 -0.0001980274 -1970.3246 0 396600 -1970.3246 -1970.3246 2.276321e-07 1.0603334e-08 1.1218525e-06 -4.4955952e-07 -1970.3246 0 396700 -1970.3246 -1970.3246 -3.1509423e-08 -3.8920563e-08 -4.6979216e-09 -5.0909785e-08 -1970.3246 0 396727 -1970.3246 -1970.3246 1.6070935e-08 3.3435434e-09 5.1448732e-08 -6.5794712e-09 -1970.3246 0 Loop time of 2.38732 on 1 procs for 809 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 = -1970.27237007 -1970.32457998 -1970.32457998 Force two-norm initial, final = 12.772 4.95019e-11 Force max component initial, final = 12.0811 4.46336e-11 Final line search alpha, max atom move = 1 4.46336e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6721 | 1.6721 | 1.6721 | 0.0 | 70.04 Neigh | 0.39314 | 0.39314 | 0.39314 | 0.0 | 16.47 Comm | 0.076919 | 0.076919 | 0.076919 | 0.0 | 3.22 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.04 Other | | 0.244 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 396727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396727 -1969.0905 -1969.0905 7128.2775 638.44798 88.015991 20658.369 -1969.0905 0 396800 -1969.1972 -1969.1972 297.05093 -249.64695 475.12966 665.67009 -1969.1972 0 396900 -1969.1986 -1969.1986 -7.6090993 10.724408 -14.884696 -18.66701 -1969.1986 0 397000 -1969.1987 -1969.1987 -3.5911604 4.2402805 -10.301212 -4.7125494 -1969.1987 0 397100 -1969.1987 -1969.1987 -4.370901 -3.5010535 -3.1137924 -6.497857 -1969.1987 0 397200 -1969.1987 -1969.1987 0.02609591 -0.019412183 0.2182091 -0.12050919 -1969.1987 0 397300 -1969.1987 -1969.1987 0.026480784 0.018904032 0.00090082866 0.05963749 -1969.1987 0 397400 -1969.1987 -1969.1987 0.0013170164 -0.030557301 0.017950263 0.016558087 -1969.1987 0 397500 -1969.1987 -1969.1987 -1.4351418e-06 -3.3840654e-06 -6.1106942e-06 5.1893342e-06 -1969.1987 0 397600 -1969.1987 -1969.1987 4.196252e-07 -2.230742e-07 2.2016828e-07 1.2617815e-06 -1969.1987 0 397678 -1969.1987 -1969.1987 6.2776297e-08 -3.0512618e-08 4.1440112e-08 1.774014e-07 -1969.1987 0 Loop time of 3.38683 on 1 procs for 951 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 = -1969.09052255 -1969.19868045 -1969.19868045 Force two-norm initial, final = 18.825 1.7444e-10 Force max component initial, final = 17.9216 1.53888e-10 Final line search alpha, max atom move = 1 1.53888e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3905 | 2.3905 | 2.3905 | 0.0 | 70.58 Neigh | 0.47794 | 0.47794 | 0.47794 | 0.0 | 14.11 Comm | 0.15042 | 0.15042 | 0.15042 | 0.0 | 4.44 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.04 Other | | 0.3665 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 397678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397678 -1967.7845 -1967.7845 8036.9359 -392.35878 536.78715 23966.379 -1967.7845 0 397700 -1967.9108 -1967.9108 43.34626 -306.9155 -1458.2677 1895.222 -1967.9108 0 397800 -1967.9263 -1967.9263 79.760438 125.34201 -64.180567 178.11988 -1967.9263 0 397900 -1967.9266 -1967.9266 -4.3051094 6.2043702 -15.537957 -3.5817414 -1967.9266 0 398000 -1967.9266 -1967.9266 29.406956 37.242008 32.335856 18.643003 -1967.9266 0 398100 -1967.9266 -1967.9266 -0.6734625 1.0149827 -4.4603603 1.4249901 -1967.9266 0 398200 -1967.9266 -1967.9266 0.39948027 0.27933713 0.92245655 -0.0033528662 -1967.9266 0 398300 -1967.9266 -1967.9266 0.0031826537 -0.0053958944 0.015629395 -0.00068553963 -1967.9266 0 398400 -1967.9266 -1967.9266 -3.6471069e-06 0.0003475446 -4.1088971e-05 -0.00031739695 -1967.9266 0 398467 -1967.9266 -1967.9266 3.9445645e-08 1.0262956e-07 -9.3366813e-08 1.0907419e-07 -1967.9266 0 Loop time of 2.63188 on 1 procs for 789 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 = -1967.78446319 -1967.92659238 -1967.92659238 Force two-norm initial, final = 21.8432 1.87468e-10 Force max component initial, final = 20.8 9.46565e-11 Final line search alpha, max atom move = 1 9.46565e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7219 | 1.7219 | 1.7219 | 0.0 | 65.43 Neigh | 0.51136 | 0.51136 | 0.51136 | 0.0 | 19.43 Comm | 0.15105 | 0.15105 | 0.15105 | 0.0 | 5.74 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.04 Other | | 0.2463 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 242 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 : 398467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398467 -1966.499 -1966.499 8293.0111 -834.70528 795.46171 24918.277 -1966.499 0 398500 -1966.6383 -1966.6383 17.578606 -149.29824 105.31148 96.722579 -1966.6383 0 398600 -1966.6476 -1966.6476 -109.37673 -390.56613 48.609497 13.826437 -1966.6476 0 398700 -1966.6478 -1966.6478 30.634005 1.5644571 65.791738 24.54582 -1966.6478 0 398800 -1966.6478 -1966.6478 38.06769 38.710921 -9.0474987 84.539649 -1966.6478 0 398900 -1966.6478 -1966.6478 -1.36385 -1.0997918 -1.2556467 -1.7361114 -1966.6478 0 399000 -1966.6478 -1966.6478 -0.085104961 0.0044782264 -0.23005206 -0.029741052 -1966.6478 0 399100 -1966.6478 -1966.6478 -0.08468437 -0.1426707 0.06033232 -0.17171473 -1966.6478 0 399137 -1966.6478 -1966.6478 0.04831652 0.035603339 -0.017320727 0.12666695 -1966.6478 0 Loop time of 2.78087 on 1 procs for 670 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 = -1966.49898152 -1966.64777981 -1966.64777981 Force two-norm initial, final = 22.6997 0.000116303 Force max component initial, final = 21.6365 0.000109978 Final line search alpha, max atom move = 1 0.000109978 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.971 | 1.971 | 1.971 | 0.0 | 70.88 Neigh | 0.43032 | 0.43032 | 0.43032 | 0.0 | 15.47 Comm | 0.081254 | 0.081254 | 0.081254 | 0.0 | 2.92 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.03 Other | | 0.2973 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 222 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 : 399137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399137 -1965.3157 -1965.3157 7827.3117 -1229.1178 876.29276 23834.76 -1965.3157 0 399200 -1965.447 -1965.447 -2189.3761 -3904.7572 -1595.8108 -1067.5604 -1965.447 0 399300 -1965.4501 -1965.4501 -17.383537 -106.98257 129.46523 -74.633271 -1965.4501 0 399400 -1965.4501 -1965.4501 2.7099824 4.8286302 -1.6434324 4.9447494 -1965.4501 0 399500 -1965.4502 -1965.4502 -4.8024564 -7.7808602 -4.3851576 -2.2413515 -1965.4502 0 399600 -1965.4502 -1965.4502 -1.3206291 -0.96215335 0.21104539 -3.2107794 -1965.4502 0 399700 -1965.4502 -1965.4502 -0.80023209 2.0176382 -3.3829448 -1.0353896 -1965.4502 0 399800 -1965.4502 -1965.4502 -0.047484289 -0.1473352 -0.24936198 0.25424432 -1965.4502 0 399900 -1965.4502 -1965.4502 -3.5454846e-05 -0.00065379921 0.00050256689 4.4867781e-05 -1965.4502 0 400000 -1965.4502 -1965.4502 4.1612625e-07 -1.7153396e-06 7.7513151e-07 2.1885868e-06 -1965.4502 0 400043 -1965.4502 -1965.4502 7.30268e-06 6.620182e-06 9.4011301e-06 5.8867278e-06 -1965.4502 0 Loop time of 2.71092 on 1 procs for 906 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 = -1965.31571563 -1965.45015573 -1965.45015573 Force two-norm initial, final = 21.7147 1.13737e-08 Force max component initial, final = 20.7061 8.17069e-09 Final line search alpha, max atom move = 1 8.17069e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0446 | 2.0446 | 2.0446 | 0.0 | 75.42 Neigh | 0.27691 | 0.27691 | 0.27691 | 0.0 | 10.21 Comm | 0.091425 | 0.091425 | 0.091425 | 0.0 | 3.37 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.04 Other | | 0.2966 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 400043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400043 -1964.2742 -1964.2742 7018.301 -1436.0852 796.4918 21694.496 -1964.2742 0 400100 -1964.3813 -1964.3813 118.92685 -745.92586 1383.3512 -280.64475 -1964.3813 0 400200 -1964.3844 -1964.3844 21.588218 22.806247 25.392856 16.565551 -1964.3844 0 400300 -1964.3845 -1964.3845 37.835521 69.512615 16.302406 27.691543 -1964.3845 0 400400 -1964.3845 -1964.3845 -4.7883379 0.59268175 -3.1469327 -11.810763 -1964.3845 0 400500 -1964.3845 -1964.3845 -1.9860801 -2.7746251 -1.4138699 -1.7697452 -1964.3845 0 400600 -1964.3845 -1964.3845 -0.97585535 -0.0088518998 -0.82098088 -2.0977333 -1964.3845 0 400700 -1964.3845 -1964.3845 -0.50977403 -0.94849429 0.34484911 -0.9256769 -1964.3845 0 400800 -1964.3845 -1964.3845 -0.14933022 -0.18045873 -0.18190132 -0.085630611 -1964.3845 0 400900 -1964.3845 -1964.3845 -0.2098105 -0.19414477 -0.13568901 -0.2995977 -1964.3845 0 401000 -1964.3845 -1964.3845 -0.025775138 -0.018226762 -0.032256256 -0.026842397 -1964.3845 0 401100 -1964.3845 -1964.3845 0.0029256801 0.0029848423 0.0029689574 0.0028232407 -1964.3845 0 401200 -1964.3845 -1964.3845 -3.1492498e-08 7.2251153e-07 -6.5886653e-07 -1.5812249e-07 -1964.3845 0 401252 -1964.3845 -1964.3845 1.9085934e-08 1.1907147e-06 -2.2579643e-07 -9.0766046e-07 -1964.3845 0 Loop time of 3.03874 on 1 procs for 1209 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 = -1964.27415501 -1964.38447112 -1964.38447112 Force two-norm initial, final = 19.759 1.32911e-09 Force max component initial, final = 18.8562 1.03549e-09 Final line search alpha, max atom move = 1 1.03549e-09 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4317 | 2.4317 | 2.4317 | 0.0 | 80.02 Neigh | 0.21875 | 0.21875 | 0.21875 | 0.0 | 7.20 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 3.71 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.04 Other | | 0.2741 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 201 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 : 401252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401252 -1963.3893 -1963.3893 6002.061 -1407.8404 723.70254 18690.321 -1963.3893 0 401300 -1963.4695 -1963.4695 73.518533 269.23948 -134.10021 85.416328 -1963.4695 0 401400 -1963.472 -1963.472 -39.939392 -56.977007 -4.6394285 -58.201741 -1963.472 0 401500 -1963.472 -1963.472 3.8830828 4.6362649 3.3778999 3.6350836 -1963.472 0 401600 -1963.472 -1963.472 -11.69399 -5.7231993 -2.8713642 -26.487405 -1963.472 0 401700 -1963.472 -1963.472 0.046375216 0.0079110249 0.029473913 0.10174071 -1963.472 0 401800 -1963.472 -1963.472 -0.035686385 0.10170318 -0.16114666 -0.047615675 -1963.472 0 401900 -1963.472 -1963.472 -0.009086977 -0.050947079 0.031498097 -0.0078119486 -1963.472 0 401906 -1963.472 -1963.472 -0.020187397 0.036990147 -0.073370063 -0.024182276 -1963.472 0 Loop time of 2.36415 on 1 procs for 654 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 = -1963.38927758 -1963.47204824 -1963.47204824 Force two-norm initial, final = 17.0326 7.73307e-05 Force max component initial, final = 16.2526 6.3824e-05 Final line search alpha, max atom move = 1 6.3824e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7075 | 1.7075 | 1.7075 | 0.0 | 72.22 Neigh | 0.37443 | 0.37443 | 0.37443 | 0.0 | 15.84 Comm | 0.070925 | 0.070925 | 0.070925 | 0.0 | 3.00 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.03 Other | | 0.2104 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 401906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401906 -1962.6595 -1962.6595 4920.4062 -1397.4079 669.72739 15488.899 -1962.6595 0 402000 -1962.7169 -1962.7169 18.682533 80.535838 176.84437 -201.33261 -1962.7169 0 402100 -1962.7171 -1962.7171 9.9154047 44.837255 -24.781908 9.6908676 -1962.7171 0 402200 -1962.7171 -1962.7171 -11.954801 -7.2200406 -17.431443 -11.212921 -1962.7171 0 402300 -1962.7172 -1962.7172 24.010557 5.8630461 31.533215 34.635411 -1962.7172 0 402400 -1962.7172 -1962.7172 -0.40219658 -2.8640242 0.59990262 1.0575318 -1962.7172 0 402500 -1962.7172 -1962.7172 0.69252627 0.83159525 0.74608426 0.49989931 -1962.7172 0 402600 -1962.7172 -1962.7172 0.21439982 0.36631702 0.39739743 -0.12051498 -1962.7172 0 402700 -1962.7172 -1962.7172 -0.014719858 -0.0092439539 -0.10093319 0.066017575 -1962.7172 0 402745 -1962.7172 -1962.7172 -0.018524577 -0.028344715 -0.012117693 -0.015111323 -1962.7172 0 Loop time of 2.56331 on 1 procs for 839 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 = -1962.65947184 -1962.71715304 -1962.71715304 Force two-norm initial, final = 14.1324 3.02679e-05 Force max component initial, final = 13.4742 2.46675e-05 Final line search alpha, max atom move = 1 2.46675e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9444 | 1.9444 | 1.9444 | 0.0 | 75.86 Neigh | 0.30926 | 0.30926 | 0.30926 | 0.0 | 12.06 Comm | 0.10003 | 0.10003 | 0.10003 | 0.0 | 3.90 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.04 Other | | 0.2084 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 402745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402745 -1962.0818 -1962.0818 3914.5899 -1137.2672 508.2672 12372.77 -1962.0818 0 402800 -1962.1176 -1962.1176 -896.06093 -1221.9747 -497.30139 -968.90669 -1962.1176 0 402900 -1962.1188 -1962.1188 -70.829624 -153.93753 -30.600042 -27.951301 -1962.1188 0 403000 -1962.1188 -1962.1188 -0.069193128 2.1914757 0.11649582 -2.5155509 -1962.1188 0 403100 -1962.1188 -1962.1188 -5.0733509 -0.40324175 -12.421215 -2.3955957 -1962.1188 0 403200 -1962.1188 -1962.1188 -3.1217516 -6.1060202 4.5190869 -7.7783216 -1962.1188 0 403300 -1962.1188 -1962.1188 0.18510139 0.33420091 0.07466628 0.14643699 -1962.1188 0 403343 -1962.1188 -1962.1188 -0.020532939 -0.091381282 -0.13599822 0.16578069 -1962.1188 0 Loop time of 2.37927 on 1 procs for 598 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 = -1962.08180158 -1962.11877006 -1962.11877006 Force two-norm initial, final = 11.2817 0.00032038 Force max component initial, final = 10.7672 0.000144267 Final line search alpha, max atom move = 1 0.000144267 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6331 | 1.6331 | 1.6331 | 0.0 | 68.64 Neigh | 0.36533 | 0.36533 | 0.36533 | 0.0 | 15.35 Comm | 0.17297 | 0.17297 | 0.17297 | 0.0 | 7.27 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.03 Other | | 0.207 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 403343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403343 -1961.6526 -1961.6526 2915.5608 -915.5607 455.5584 9206.6847 -1961.6526 0 403400 -1961.6727 -1961.6727 -26.959225 64.049651 -62.289191 -82.638135 -1961.6727 0 403500 -1961.6733 -1961.6733 -55.672411 -4.0788878 -63.356586 -99.581759 -1961.6733 0 403600 -1961.6733 -1961.6733 -2.9362168 -1.9520108 -3.9599015 -2.8967382 -1961.6733 0 403700 -1961.6733 -1961.6733 0.057775172 3.5426398 -0.71145162 -2.6578627 -1961.6733 0 403800 -1961.6733 -1961.6733 -0.059056932 -0.73750512 -1.5368158 2.0971501 -1961.6733 0 403843 -1961.6733 -1961.6733 -0.21940126 0.17083478 -0.36930146 -0.4597371 -1961.6733 0 Loop time of 2.00735 on 1 procs for 500 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 = -1961.65255744 -1961.67330207 -1961.67330207 Force two-norm initial, final = 8.40089 0.000575646 Force max component initial, final = 8.0142 0.000400191 Final line search alpha, max atom move = 1 0.000400191 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3478 | 1.3478 | 1.3478 | 0.0 | 67.14 Neigh | 0.30945 | 0.30945 | 0.30945 | 0.0 | 15.42 Comm | 0.10581 | 0.10581 | 0.10581 | 0.0 | 5.27 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.03 Other | | 0.2436 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 152 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 : 403843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403843 -1961.3673 -1961.3673 1878.1522 -690.30111 228.04789 6096.7097 -1961.3673 0 403900 -1961.3762 -1961.3762 80.926253 -871.42228 188.99836 925.20268 -1961.3762 0 404000 -1961.3766 -1961.3766 -41.092538 2.9475996 -91.752934 -34.472278 -1961.3766 0 404100 -1961.3766 -1961.3766 -6.1715081 12.057418 -14.376857 -16.195085 -1961.3766 0 404200 -1961.3766 -1961.3766 -0.31418402 -0.34835766 -0.78816949 0.1939751 -1961.3766 0 404300 -1961.3766 -1961.3766 0.0027698527 -0.0013075753 0.0018306512 0.0077864821 -1961.3766 0 404400 -1961.3766 -1961.3766 0.003149389 0.004543981 0.0006923269 0.0042118592 -1961.3766 0 404500 -1961.3766 -1961.3766 0.00010580363 0.00025545941 4.2442668e-05 1.9508814e-05 -1961.3766 0 404600 -1961.3766 -1961.3766 -4.6893052e-06 -5.0258157e-06 -5.2688084e-06 -3.7732917e-06 -1961.3766 0 404700 -1961.3766 -1961.3766 -3.3945817e-08 -2.8661761e-08 -2.7382664e-08 -4.5793028e-08 -1961.3766 0 404796 -1961.3766 -1961.3766 1.9272017e-08 1.2215768e-08 2.2853183e-08 2.27471e-08 -1961.3766 0 Loop time of 2.36363 on 1 procs for 953 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 = -1961.36732961 -1961.37656455 -1961.37656455 Force two-norm initial, final = 5.56682 3.86432e-11 Force max component initial, final = 5.30819 1.99e-11 Final line search alpha, max atom move = 1 1.99e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8882 | 1.8882 | 1.8882 | 0.0 | 79.89 Neigh | 0.18493 | 0.18493 | 0.18493 | 0.0 | 7.82 Comm | 0.080231 | 0.080231 | 0.080231 | 0.0 | 3.39 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.05 Other | | 0.209 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59904 ave 59904 max 59904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59904 Ave neighs/atom = 516.414 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 : 404796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404796 -1961.2227 -1961.2227 1060.0056 -185.2854 165.77388 3199.5282 -1961.2227 0 404800 -1961.2234 -1961.2234 -2507.844 -3972.826 -4036.3311 485.62511 -1961.2234 0 404900 -1961.2252 -1961.2252 -0.28667925 -6.5729961 19.27631 -13.563351 -1961.2252 0 405000 -1961.2252 -1961.2252 6.7194277 19.103235 11.784728 -10.72968 -1961.2252 0 405100 -1961.2252 -1961.2252 0.15813452 0.37875426 -0.22021865 0.31586795 -1961.2252 0 405200 -1961.2252 -1961.2252 -1.2428494 -1.2201678 -0.2389476 -2.2694327 -1961.2252 0 405300 -1961.2252 -1961.2252 -0.053750044 -0.04535013 -0.012365678 -0.10353432 -1961.2252 0 405381 -1961.2252 -1961.2252 0.05584993 0.023028742 0.054561334 0.089959713 -1961.2252 0 Loop time of 1.93046 on 1 procs for 585 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 = -1961.22272424 -1961.22521 -1961.22521 Force two-norm initial, final = 2.90391 0.000132812 Force max component initial, final = 2.78611 7.83363e-05 Final line search alpha, max atom move = 1 7.83363e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5001 | 1.5001 | 1.5001 | 0.0 | 77.71 Neigh | 0.20344 | 0.20344 | 0.20344 | 0.0 | 10.54 Comm | 0.042415 | 0.042415 | 0.042415 | 0.0 | 2.20 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.04 Other | | 0.1836 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59888 ave 59888 max 59888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59888 Ave neighs/atom = 516.276 Neighbor list builds = 113 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 : 405381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405381 -1961.2178 -1961.2178 14.012234 -35.86323 -7.0171336 84.917065 -1961.2178 0 405400 -1961.2178 -1961.2178 -4.60907 3.3359691 -11.203121 -5.9600575 -1961.2178 0 405500 -1961.2178 -1961.2178 -0.6435853 -0.4646842 0.37456524 -1.8406369 -1961.2178 0 405600 -1961.2178 -1961.2178 -0.31760693 -1.0879116 0.31367383 -0.17858298 -1961.2178 0 405605 -1961.2178 -1961.2178 0.16383429 0.6470538 -0.23456489 0.079013977 -1961.2178 0 Loop time of 0.469166 on 1 procs for 224 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 = -1961.21777667 -1961.2177819 -1961.2177819 Force two-norm initial, final = 0.0903251 0.000813651 Force max component initial, final = 0.0739508 0.000563494 Final line search alpha, max atom move = 1 0.000563494 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3686 | 0.3686 | 0.3686 | 0.0 | 78.56 Neigh | 0.051025 | 0.051025 | 0.051025 | 0.0 | 10.88 Comm | 0.013152 | 0.013152 | 0.013152 | 0.0 | 2.80 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.05 Other | | 0.03603 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 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 : 405605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405605 -1961.3522 -1961.3522 -787.23083 346.98651 -71.265964 -2637.413 -1961.3522 0 405700 -1961.354 -1961.354 34.685591 32.749054 -24.438792 95.746511 -1961.354 0 405800 -1961.354 -1961.354 0.51504608 0.39193163 0.245316 0.9078906 -1961.354 0 405900 -1961.354 -1961.354 -4.8325224 -3.8542566 -1.115223 -9.5280877 -1961.354 0 406000 -1961.354 -1961.354 0.00076849129 -0.0037436762 -0.0077445332 0.013793683 -1961.354 0 406100 -1961.354 -1961.354 9.566998e-05 0.00010091553 0.00010985324 7.6241165e-05 -1961.354 0 406200 -1961.354 -1961.354 1.7853248e-05 2.1445522e-05 2.5152657e-05 6.9615655e-06 -1961.354 0 406300 -1961.354 -1961.354 -3.1835061e-08 -1.2105162e-07 -1.3084704e-09 2.6854904e-08 -1961.354 0 406319 -1961.354 -1961.354 -1.4816518e-07 4.0591265e-08 -2.6407654e-07 -2.2101026e-07 -1961.354 0 Loop time of 1.42832 on 1 procs for 714 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 = -1961.35216097 -1961.3540097 -1961.3540097 Force two-norm initial, final = 2.41415 3.09836e-10 Force max component initial, final = 2.29682 2.29961e-10 Final line search alpha, max atom move = 1 2.29961e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1116 | 1.1116 | 1.1116 | 0.0 | 77.83 Neigh | 0.13387 | 0.13387 | 0.13387 | 0.0 | 9.37 Comm | 0.048446 | 0.048446 | 0.048446 | 0.0 | 3.39 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.1334 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 406319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406319 -1961.627 -1961.627 -1679.0558 614.41868 -199.64617 -5451.9398 -1961.627 0 406400 -1961.6348 -1961.6348 33.708552 25.801308 40.992675 34.331673 -1961.6348 0 406500 -1961.6349 -1961.6349 -10.190119 -14.524719 -19.639462 3.5938227 -1961.6349 0 406600 -1961.6349 -1961.6349 0.44344564 0.74086828 0.39993402 0.18953463 -1961.6349 0 406700 -1961.6349 -1961.6349 0.82470437 -0.44017595 0.83460205 2.079687 -1961.6349 0 406800 -1961.6349 -1961.6349 0.12381517 0.11511369 0.41465566 -0.15832383 -1961.6349 0 406900 -1961.6349 -1961.6349 0.12170131 0.2497446 -0.2473298 0.36268913 -1961.6349 0 407000 -1961.6349 -1961.6349 0.10954219 0.084757549 0.377588 -0.13371898 -1961.6349 0 407100 -1961.6349 -1961.6349 -0.018356317 -0.013959131 -0.018166315 -0.022943505 -1961.6349 0 407200 -1961.6349 -1961.6349 -0.00015769848 -5.2438574e-05 -6.7944814e-05 -0.00035271206 -1961.6349 0 407300 -1961.6349 -1961.6349 -1.5877111e-06 1.2270307e-06 5.3824918e-06 -1.1372656e-05 -1961.6349 0 407317 -1961.6349 -1961.6349 8.3669243e-06 1.2813307e-05 5.8537808e-06 6.4336855e-06 -1961.6349 0 Loop time of 2.20142 on 1 procs for 998 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 = -1961.62699802 -1961.63492189 -1961.63492189 Force two-norm initial, final = 4.97667 1.41747e-08 Force max component initial, final = 4.74758 1.11562e-08 Final line search alpha, max atom move = 1 1.11562e-08 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7313 | 1.7313 | 1.7313 | 0.0 | 78.65 Neigh | 0.16304 | 0.16304 | 0.16304 | 0.0 | 7.41 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 4.63 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.05 Other | | 0.2038 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 407317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407317 -1962.0454 -1962.0454 -2575.265 771.56614 -331.66051 -8165.7007 -1962.0454 0 407400 -1962.0633 -1962.0633 -57.425299 25.229265 -88.037188 -109.46797 -1962.0633 0 407500 -1962.0635 -1962.0635 3.9525974 2.5761967 3.6569809 5.6246147 -1962.0635 0 407600 -1962.0635 -1962.0635 -2.8670067 -11.143483 -1.8337867 4.3762496 -1962.0635 0 407700 -1962.0635 -1962.0635 -0.99451116 -0.87332627 -1.1742178 -0.93598943 -1962.0635 0 407800 -1962.0635 -1962.0635 -0.18005754 -0.03374781 -0.37380914 -0.13261567 -1962.0635 0 407900 -1962.0635 -1962.0635 0.038937496 0.25820097 -0.04767539 -0.093713094 -1962.0635 0 408000 -1962.0635 -1962.0635 -0.076555251 -0.038137129 -0.099754636 -0.091773989 -1962.0635 0 408069 -1962.0635 -1962.0635 -0.00076407449 0.0020862553 -0.0016506385 -0.0027278402 -1962.0635 0 Loop time of 2.52427 on 1 procs for 752 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 = -1962.04537529 -1962.06352064 -1962.06352064 Force two-norm initial, final = 7.44331 2.20066e-05 Force max component initial, final = 7.10977 4.76211e-06 Final line search alpha, max atom move = 1 4.76211e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7231 | 1.7231 | 1.7231 | 0.0 | 68.26 Neigh | 0.42339 | 0.42339 | 0.42339 | 0.0 | 16.77 Comm | 0.12253 | 0.12253 | 0.12253 | 0.0 | 4.85 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.03 Other | | 0.2542 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 408069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408069 -1962.6115 -1962.6115 -3441.1616 921.91985 -442.90827 -10802.496 -1962.6115 0 408100 -1962.6416 -1962.6416 134.07499 -254.44411 264.0016 392.6675 -1962.6416 0 408200 -1962.6439 -1962.6439 -119.05617 -291.17159 193.04736 -259.04429 -1962.6439 0 408300 -1962.644 -1962.644 -3.8218446 -5.9266213 1.8414706 -7.380383 -1962.644 0 408400 -1962.644 -1962.644 6.0281922 3.8739071 10.129721 4.0809485 -1962.644 0 408500 -1962.644 -1962.644 0.87543281 -4.0299455 4.7464338 1.9098102 -1962.644 0 408600 -1962.644 -1962.644 0.12103375 0.25202862 0.52269683 -0.4116242 -1962.644 0 408700 -1962.644 -1962.644 0.017794433 0.019179214 0.012215645 0.021988441 -1962.644 0 408800 -1962.644 -1962.644 0.0053351442 0.0090067438 0.005214709 0.0017839798 -1962.644 0 408900 -1962.644 -1962.644 6.2483755e-07 2.1135906e-07 1.0153814e-06 6.4777217e-07 -1962.644 0 409000 -1962.644 -1962.644 8.8415639e-09 -4.3582287e-08 -2.5365867e-08 9.5472845e-08 -1962.644 0 409076 -1962.644 -1962.644 -6.0250119e-08 3.2536429e-08 -6.0784383e-08 -1.525024e-07 -1962.644 0 Loop time of 2.5582 on 1 procs for 1007 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 = -1962.61154717 -1962.64397998 -1962.64397998 Force two-norm initial, final = 9.84165 1.93205e-10 Force max component initial, final = 9.40365 1.32754e-10 Final line search alpha, max atom move = 1 1.32754e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9351 | 1.9351 | 1.9351 | 0.0 | 75.64 Neigh | 0.30945 | 0.30945 | 0.30945 | 0.0 | 12.10 Comm | 0.092718 | 0.092718 | 0.092718 | 0.0 | 3.62 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.04 Other | | 0.2196 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 409076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409076 -1963.3296 -1963.3296 -4271.7143 1099.7898 -578.10292 -13336.83 -1963.3296 0 409100 -1963.374 -1963.374 -34.306447 218.34935 121.9681 -443.23679 -1963.374 0 409200 -1963.38 -1963.38 -63.620483 -108.44176 -46.765108 -35.654576 -1963.38 0 409300 -1963.3801 -1963.3801 20.6719 39.028751 12.020967 10.965983 -1963.3801 0 409400 -1963.3801 -1963.3801 -2.2681188 -3.0528972 -3.0220311 -0.72942814 -1963.3801 0 409500 -1963.3801 -1963.3801 1.2972717 6.7822421 -6.3334859 3.4430589 -1963.3801 0 409600 -1963.3801 -1963.3801 0.71608458 1.7025241 0.82378959 -0.37805997 -1963.3801 0 409700 -1963.3801 -1963.3801 0.0097039111 0.0078017913 0.02571274 -0.0044027979 -1963.3801 0 409800 -1963.3801 -1963.3801 0.00039304447 0.00017503977 -0.00014060436 0.001144698 -1963.3801 0 409875 -1963.3801 -1963.3801 -2.5500203e-08 -1.0718453e-07 -7.9577134e-09 3.8641631e-08 -1963.3801 0 Loop time of 2.12741 on 1 procs for 799 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 = -1963.32959395 -1963.38012184 -1963.38012184 Force two-norm initial, final = 12.1523 2.05734e-10 Force max component initial, final = 11.6066 9.32436e-11 Final line search alpha, max atom move = 1 9.32436e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5666 | 1.5666 | 1.5666 | 0.0 | 73.64 Neigh | 0.29603 | 0.29603 | 0.29603 | 0.0 | 13.91 Comm | 0.091288 | 0.091288 | 0.091288 | 0.0 | 4.29 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.04 Other | | 0.1722 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 214 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 : 409875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409875 -1964.2019 -1964.2019 -5144.3086 1102.1525 -717.1512 -15817.927 -1964.2019 0 409900 -1964.266 -1964.266 -2422.2202 114.80476 -5367.8494 -2013.6159 -1964.266 0 410000 -1964.2738 -1964.2738 -112.31792 -153.15725 36.233332 -220.02983 -1964.2738 0 410100 -1964.2741 -1964.2741 6.8172068 12.457097 3.9152847 4.0792393 -1964.2741 0 410200 -1964.2741 -1964.2741 -6.1799806 -6.5675209 6.4796066 -18.452028 -1964.2741 0 410300 -1964.2741 -1964.2741 -3.5857801 -5.3412682 -1.5072654 -3.9088067 -1964.2741 0 410400 -1964.2741 -1964.2741 -1.0231286 0.12920442 -1.1592033 -2.039387 -1964.2741 0 410500 -1964.2741 -1964.2741 -0.13211883 -0.11120792 -0.16861308 -0.11653548 -1964.2741 0 410600 -1964.2741 -1964.2741 -0.0028729656 -0.0036090725 -0.0022294324 -0.0027803918 -1964.2741 0 410612 -1964.2741 -1964.2741 0.00012864124 -0.00024536329 -0.0003175486 0.0009488356 -1964.2741 0 Loop time of 1.84329 on 1 procs for 737 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 = -1964.20192569 -1964.27408958 -1964.27408958 Force two-norm initial, final = 14.3999 9.217e-07 Force max component initial, final = 13.7611 8.25463e-07 Final line search alpha, max atom move = 1 8.25463e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2838 | 1.2838 | 1.2838 | 0.0 | 69.65 Neigh | 0.28766 | 0.28766 | 0.28766 | 0.0 | 15.61 Comm | 0.081986 | 0.081986 | 0.081986 | 0.0 | 4.45 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.04 Other | | 0.1889 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 Neighbor list builds = 200 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 : 410612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410612 -1965.2268 -1965.2268 -5773.1931 1214.2464 -684.01118 -17849.814 -1965.2268 0 410700 -1965.3211 -1965.3211 -678.54624 639.55071 -2185.2295 -489.95989 -1965.3211 0 410800 -1965.3217 -1965.3217 -46.357587 -50.79229 -16.728935 -71.551535 -1965.3217 0 410900 -1965.3217 -1965.3217 -6.6455266 -2.5323491 7.2440016 -24.648232 -1965.3217 0 411000 -1965.3217 -1965.3217 -0.21712924 -0.4028862 0.013057581 -0.26155909 -1965.3217 0 411100 -1965.3217 -1965.3217 -0.17373326 -0.025548268 -0.42918437 -0.066467136 -1965.3217 0 411200 -1965.3217 -1965.3217 -0.20382241 -0.26725933 -0.38863397 0.044426062 -1965.3217 0 411300 -1965.3217 -1965.3217 -0.060226054 -0.12485308 0.006457435 -0.062282514 -1965.3217 0 411329 -1965.3217 -1965.3217 -0.0037339422 -0.019864143 0.011401821 -0.0027395053 -1965.3217 0 Loop time of 2.41435 on 1 procs for 717 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 = -1965.22679567 -1965.32169055 -1965.32169055 Force two-norm initial, final = 16.2573 4.57036e-05 Force max component initial, final = 15.5225 1.72649e-05 Final line search alpha, max atom move = 1 1.72649e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6072 | 1.6072 | 1.6072 | 0.0 | 66.57 Neigh | 0.41171 | 0.41171 | 0.41171 | 0.0 | 17.05 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 4.45 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.013047 | 0.013047 | 0.013047 | 0.0 | 0.54 Other | | 0.2748 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 411329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411329 -1966.3882 -1966.3882 -6440.3865 1016.1808 -720.12456 -19617.216 -1966.3882 0 411400 -1966.5004 -1966.5004 78.061518 232.18457 -89.399531 91.399516 -1966.5004 0 411500 -1966.504 -1966.504 19.938712 -0.60114099 44.353824 16.063454 -1966.504 0 411600 -1966.504 -1966.504 4.2465893 5.5493743 5.2594679 1.9309256 -1966.504 0 411700 -1966.504 -1966.504 -0.61948757 1.9282837 -1.3721065 -2.4146399 -1966.504 0 411800 -1966.504 -1966.504 -0.78579669 -0.57267758 -0.9464759 -0.83823659 -1966.504 0 411900 -1966.504 -1966.504 0.69428503 0.59252112 0.83577232 0.65456163 -1966.504 0 412000 -1966.504 -1966.504 -0.015614013 -0.041849637 -0.012738109 0.0077457073 -1966.504 0 412100 -1966.504 -1966.504 -0.00057709855 0.00095373992 -0.0021923801 -0.0004926555 -1966.504 0 412200 -1966.504 -1966.504 -0.00015950553 -0.00049997467 0.00012539222 -0.00010393414 -1966.504 0 412294 -1966.504 -1966.504 2.5090611e-07 6.8420692e-07 3.6628816e-07 -2.9777674e-07 -1966.504 0 Loop time of 1.99434 on 1 procs for 965 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 = -1966.38823659 -1966.50403068 -1966.50403068 Force two-norm initial, final = 17.8524 9.28493e-10 Force max component initial, final = 17.0516 5.94373e-10 Final line search alpha, max atom move = 1 5.94373e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.48 | 1.48 | 1.48 | 0.0 | 74.21 Neigh | 0.2033 | 0.2033 | 0.2033 | 0.0 | 10.19 Comm | 0.065177 | 0.065177 | 0.065177 | 0.0 | 3.27 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.05 Other | | 0.2447 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 412294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412294 -1967.6463 -1967.6463 -6775.8982 716.80086 -652.06746 -20392.428 -1967.6463 0 412300 -1967.7329 -1967.7329 -3166.0772 -2673.2938 -5923.6331 -901.30453 -1967.7329 0 412400 -1967.7742 -1967.7742 -164.35389 -165.39037 -187.08804 -140.58326 -1967.7742 0 412500 -1967.7751 -1967.7751 -0.12188795 -6.8344623 -5.0240563 11.492855 -1967.7751 0 412600 -1967.7751 -1967.7751 -3.2183383 8.9217838 18.681198 -37.257997 -1967.7751 0 412700 -1967.7752 -1967.7752 22.516872 22.218395 27.33181 18.00041 -1967.7752 0 412800 -1967.7752 -1967.7752 -0.2328135 -6.8497522 10.218208 -4.066896 -1967.7752 0 412900 -1967.7752 -1967.7752 0.69236992 1.8840297 0.17284418 0.020235905 -1967.7752 0 413000 -1967.7752 -1967.7752 -0.0097959533 -0.013584736 -0.012504625 -0.0032984982 -1967.7752 0 413100 -1967.7752 -1967.7752 -8.2256617e-07 -2.713507e-07 -6.1503628e-07 -1.5813115e-06 -1967.7752 0 413200 -1967.7752 -1967.7752 1.8000943e-08 8.6769622e-09 1.773409e-07 -1.3201504e-07 -1967.7752 0 413278 -1967.7752 -1967.7752 -5.9838762e-08 8.2148331e-09 -1.2613581e-07 -6.1595307e-08 -1967.7752 0 Loop time of 2.65655 on 1 procs for 984 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 = -1967.6463485 -1967.77515741 -1967.77515741 Force two-norm initial, final = 18.5632 1.34282e-10 Force max component initial, final = 17.7167 1.09537e-10 Final line search alpha, max atom move = 1 1.09537e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9261 | 1.9261 | 1.9261 | 0.0 | 72.50 Neigh | 0.36326 | 0.36326 | 0.36326 | 0.0 | 13.67 Comm | 0.13626 | 0.13626 | 0.13626 | 0.0 | 5.13 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.04 Other | | 0.2296 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 413278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413278 -1968.9249 -1968.9249 -6795.7536 211.02435 -505.49092 -20092.794 -1968.9249 0 413300 -1969.0349 -1969.0349 1589.4252 422.19405 6646.9828 -2300.9013 -1969.0349 0 413400 -1969.0508 -1969.0508 -99.700012 -195.7289 -8.4740945 -94.897044 -1969.0508 0 413500 -1969.0512 -1969.0512 9.1879607 23.351528 -0.1035667 4.3159208 -1969.0512 0 413600 -1969.0513 -1969.0513 -1.6418575 -9.1146866 -9.5446219 13.733736 -1969.0513 0 413700 -1969.0513 -1969.0513 -5.4419953 -24.835205 -4.2198675 12.729087 -1969.0513 0 413800 -1969.0513 -1969.0513 0.12112958 0.03324838 0.13292781 0.19721254 -1969.0513 0 413900 -1969.0513 -1969.0513 -0.00045834928 -0.00019016047 -0.0004703179 -0.00071456947 -1969.0513 0 414000 -1969.0513 -1969.0513 1.4697012e-05 1.3998051e-05 1.3483607e-05 1.6609378e-05 -1969.0513 0 414100 -1969.0513 -1969.0513 1.2316304e-07 -3.297207e-08 -1.3793085e-07 5.4039205e-07 -1969.0513 0 414189 -1969.0513 -1969.0513 -4.9368408e-09 2.6574177e-08 7.1376859e-08 -1.1276156e-07 -1969.0513 0 Loop time of 2.48375 on 1 procs for 911 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 = -1968.92485844 -1969.051266 -1969.051266 Force two-norm initial, final = 18.286 1.23695e-10 Force max component initial, final = 17.4476 9.79233e-11 Final line search alpha, max atom move = 1 9.79233e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7972 | 1.7972 | 1.7972 | 0.0 | 72.36 Neigh | 0.37381 | 0.37381 | 0.37381 | 0.0 | 15.05 Comm | 0.082232 | 0.082232 | 0.082232 | 0.0 | 3.31 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.04 Other | | 0.2292 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 244 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 : 414189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414189 -1970.0981 -1970.0981 -5964.3302 -284.55327 42.080048 -17650.517 -1970.0981 0 414200 -1970.1778 -1970.1778 -2694.2353 -4925.4147 -2059.0257 -1098.2654 -1970.1778 0 414300 -1970.1972 -1970.1972 -10.798915 -9.7291968 -174.07115 151.4036 -1970.1972 0 414400 -1970.1983 -1970.1983 15.834781 27.818977 -17.860487 37.545854 -1970.1983 0 414500 -1970.1983 -1970.1983 3.9603532 2.5320439 6.1753313 3.1736844 -1970.1983 0 414600 -1970.1983 -1970.1983 -2.3567478 -1.8143181 -2.8202257 -2.4356997 -1970.1983 0 414700 -1970.1983 -1970.1983 3.8981664 10.891589 3.0707722 -2.2678618 -1970.1983 0 414800 -1970.1983 -1970.1983 -0.28594287 -0.12149022 -0.26585037 -0.47048803 -1970.1983 0 414900 -1970.1983 -1970.1983 -0.000413607 -0.00018539461 -0.00039909474 -0.00065633166 -1970.1983 0 415000 -1970.1983 -1970.1983 1.5112678e-06 1.0939685e-06 2.0525709e-06 1.3872641e-06 -1970.1983 0 415050 -1970.1983 -1970.1983 1.266796e-07 5.4216515e-08 8.9598432e-08 2.3622386e-07 -1970.1983 0 Loop time of 2.91569 on 1 procs for 861 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 = -1970.09814437 -1970.1982796 -1970.1982796 Force two-norm initial, final = 16.0864 2.87154e-10 Force max component initial, final = 15.3193 2.05042e-10 Final line search alpha, max atom move = 1 2.05042e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9792 | 1.9792 | 1.9792 | 0.0 | 67.88 Neigh | 0.53699 | 0.53699 | 0.53699 | 0.0 | 18.42 Comm | 0.1887 | 0.1887 | 0.1887 | 0.0 | 6.47 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.03 Other | | 0.2095 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 260 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 : 415050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415050 -1970.9897 -1970.9897 -4468.9932 -1036.4565 640.46344 -13010.987 -1970.9897 0 415100 -1971.0415 -1971.0415 800.65895 2335.3194 -2009.0436 2075.701 -1971.0415 0 415200 -1971.0433 -1971.0433 -110.81692 -74.71277 -80.263458 -177.47453 -1971.0433 0 415300 -1971.0433 -1971.0433 6.200412 8.0815886 15.444496 -4.9248489 -1971.0433 0 415400 -1971.0433 -1971.0433 -2.5625275 -10.565882 1.0059325 1.872367 -1971.0433 0 415500 -1971.0433 -1971.0433 -0.30295652 0.013804557 -0.34078788 -0.58188625 -1971.0433 0 415600 -1971.0433 -1971.0433 -0.0088821639 -0.006990322 -0.0032523909 -0.016403779 -1971.0433 0 415700 -1971.0433 -1971.0433 -0.0062945435 -0.0047153244 -0.0059974376 -0.0081708683 -1971.0433 0 415800 -1971.0433 -1971.0433 -2.6474864e-06 4.4589014e-06 -8.4835098e-06 -3.9178507e-06 -1971.0433 0 415900 -1971.0433 -1971.0433 8.1003814e-08 9.47487e-08 9.9428342e-08 4.88344e-08 -1971.0433 0 415939 -1971.0433 -1971.0433 -5.2624968e-08 -6.5560944e-08 -6.5697864e-08 -2.6616095e-08 -1971.0433 0 Loop time of 2.79678 on 1 procs for 889 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 = -1970.98974105 -1971.04329085 -1971.04329085 Force two-norm initial, final = 11.9135 1.00674e-10 Force max component initial, final = 11.2878 5.69798e-11 Final line search alpha, max atom move = 1 5.69798e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1999 | 2.1999 | 2.1999 | 0.0 | 78.66 Neigh | 0.28902 | 0.28902 | 0.28902 | 0.0 | 10.33 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 4.40 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.04 Other | | 0.1834 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 415939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415939 -1971.4175 -1971.4175 -2173.3577 -1841.4573 1381.5355 -6060.1512 -1971.4175 0 416000 -1971.4284 -1971.4284 -56.59649 121.37241 -76.101567 -215.06032 -1971.4284 0 416100 -1971.4287 -1971.4287 10.330969 14.889548 9.9807233 6.1226363 -1971.4287 0 416200 -1971.4287 -1971.4287 -2.1804097 -4.6493902 -2.71438 0.82254115 -1971.4287 0 416300 -1971.4287 -1971.4287 0.53239679 1.7170277 -1.7368713 1.617034 -1971.4287 0 416400 -1971.4287 -1971.4287 -0.35893497 -0.22287809 -0.32571157 -0.52821525 -1971.4287 0 416500 -1971.4287 -1971.4287 -0.022969794 0.042269647 0.05943274 -0.17061177 -1971.4287 0 416600 -1971.4287 -1971.4287 -0.13814981 -0.019949806 -0.33610241 -0.058397214 -1971.4287 0 416700 -1971.4287 -1971.4287 0.00084319677 0.017080548 -0.0067359466 -0.0078150116 -1971.4287 0 416800 -1971.4287 -1971.4287 1.1940891e-05 1.6857545e-05 1.8254744e-05 7.1038364e-07 -1971.4287 0 416900 -1971.4287 -1971.4287 -1.0920122e-06 -5.9208031e-06 -2.0322545e-06 4.6770209e-06 -1971.4287 0 416958 -1971.4287 -1971.4287 -1.2059124e-06 -5.2785714e-07 -2.4146893e-06 -6.7519067e-07 -1971.4287 0 Loop time of 2.37625 on 1 procs for 1019 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 = -1971.41754203 -1971.42870564 -1971.42870564 Force two-norm initial, final = 5.87562 2.22786e-09 Force max component initial, final = 5.25602 2.09388e-09 Final line search alpha, max atom move = 1 2.09388e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8766 | 1.8766 | 1.8766 | 0.0 | 78.97 Neigh | 0.16029 | 0.16029 | 0.16029 | 0.0 | 6.75 Comm | 0.091001 | 0.091001 | 0.091001 | 0.0 | 3.83 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.05 Other | | 0.247 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 416958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416958 -1971.2973 -1971.2973 594.25097 -2583.1132 2208.0951 2157.771 -1971.2973 0 417000 -1971.2989 -1971.2989 -24.606992 -112.51646 11.309111 27.386368 -1971.2989 0 417100 -1971.299 -1971.299 -1.1475713 0.09548704 -2.3825815 -1.1556194 -1971.299 0 417200 -1971.299 -1971.299 0.0020298443 -0.15849115 -0.29118282 0.45576351 -1971.299 0 417300 -1971.299 -1971.299 0.0093260462 0.072075983 0.053608565 -0.097706409 -1971.299 0 417400 -1971.299 -1971.299 5.3860929e-05 -1.7337877e-05 0.00014861394 3.0306719e-05 -1971.299 0 417500 -1971.299 -1971.299 4.5589188e-07 4.761775e-07 1.1640958e-06 -2.7259769e-07 -1971.299 0 417558 -1971.299 -1971.299 -2.7735946e-08 1.2721908e-08 -5.2683542e-08 -4.3246205e-08 -1971.299 0 Loop time of 1.29319 on 1 procs for 600 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 = -1971.2973229 -1971.29898446 -1971.29898446 Force two-norm initial, final = 3.5475 7.65854e-11 Force max component initial, final = 2.24006 4.5684e-11 Final line search alpha, max atom move = 1 4.5684e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93289 | 0.93289 | 0.93289 | 0.0 | 72.14 Neigh | 0.15065 | 0.15065 | 0.15065 | 0.0 | 11.65 Comm | 0.045598 | 0.045598 | 0.045598 | 0.0 | 3.53 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.06 Other | | 0.1632 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 417558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417558 -1970.7076 -1970.7076 3312.9531 -2731.2294 2890.16 9779.9287 -1970.7076 0 417600 -1970.7324 -1970.7324 241.64237 -75.914364 570.8939 229.94756 -1970.7324 0 417700 -1970.7343 -1970.7343 -20.490877 -10.937645 -29.79052 -20.744465 -1970.7343 0 417800 -1970.7343 -1970.7343 -8.1838793 -27.606708 3.9600508 -0.90498036 -1970.7343 0 417900 -1970.7343 -1970.7343 -0.062685026 -0.12466374 -1.3788955 1.3155042 -1970.7343 0 418000 -1970.7343 -1970.7343 0.12266014 0.59036491 -0.37592777 0.15354328 -1970.7343 0 418100 -1970.7343 -1970.7343 -0.031141242 -0.0063786665 -0.03102627 -0.056018791 -1970.7343 0 418200 -1970.7343 -1970.7343 -0.0043055768 -0.012230669 0.0043126543 -0.0049987161 -1970.7343 0 418300 -1970.7343 -1970.7343 0.00033433749 -0.011722567 0.023411375 -0.010685796 -1970.7343 0 418400 -1970.7343 -1970.7343 3.9860032e-09 -2.3133214e-06 2.327093e-06 -1.8136708e-09 -1970.7343 0 418405 -1970.7343 -1970.7343 -3.9779217e-06 -8.8234822e-06 5.2977027e-06 -8.4079855e-06 -1970.7343 0 Loop time of 2.17 on 1 procs for 847 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 = -1970.7075761 -1970.73430114 -1970.73430114 Force two-norm initial, final = 9.56295 1.15493e-08 Force max component initial, final = 8.48138 7.65467e-09 Final line search alpha, max atom move = 1 7.65467e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5324 | 1.5324 | 1.5324 | 0.0 | 70.62 Neigh | 0.32413 | 0.32413 | 0.32413 | 0.0 | 14.94 Comm | 0.10197 | 0.10197 | 0.10197 | 0.0 | 4.70 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.04 Other | | 0.2104 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 418405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418405 -1969.8379 -1969.8379 5039.8001 -3034.2493 3183.2863 14970.363 -1969.8379 0 418500 -1969.8967 -1969.8967 18.721847 -18.568306 -37.256282 111.99013 -1969.8967 0 418600 -1969.8971 -1969.8971 -4.2361678 -1.854603 0.21947797 -11.073378 -1969.8971 0 418700 -1969.8971 -1969.8971 -2.3769539 -1.3493546 -1.7326618 -4.0488453 -1969.8971 0 418800 -1969.8971 -1969.8971 -3.205159 1.4108136 -4.6886752 -6.3376155 -1969.8971 0 418900 -1969.8971 -1969.8971 0.80689054 1.798515 1.5747788 -0.95262214 -1969.8971 0 419000 -1969.8971 -1969.8971 -1.0004196 -0.47439222 -1.2449835 -1.2818831 -1969.8971 0 419064 -1969.8971 -1969.8971 0.53435776 -0.13304413 1.6135608 0.12255662 -1969.8971 0 Loop time of 2.23241 on 1 procs for 659 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 = -1969.83792673 -1969.89707968 -1969.89707968 Force two-norm initial, final = 14.1644 0.00171907 Force max component initial, final = 12.9851 0.00139986 Final line search alpha, max atom move = 1 0.00139986 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 65.56 Neigh | 0.43043 | 0.43043 | 0.43043 | 0.0 | 19.28 Comm | 0.060535 | 0.060535 | 0.060535 | 0.0 | 2.71 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.03 Other | | 0.277 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 Neighbor list builds = 237 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 : 419064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419064 -1969.1602 -1969.1602 4327.4794 1004.1966 -377.67755 12355.919 -1969.1602 0 419100 -1969.1975 -1969.1975 50.848566 -95.360834 87.977627 159.92891 -1969.1975 0 419200 -1969.2002 -1969.2002 139.60114 164.53583 62.007166 192.26043 -1969.2002 0 419300 -1969.2003 -1969.2003 -2.8860875 -1.0352509 -4.1613391 -3.4616724 -1969.2003 0 419400 -1969.2003 -1969.2003 5.7566477 -16.28916 -1.347052 34.906155 -1969.2003 0 419500 -1969.2003 -1969.2003 -0.27093954 -0.37979611 -0.31137812 -0.1216444 -1969.2003 0 Loop time of 1.76677 on 1 procs for 436 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 = -1969.16023482 -1969.200303 -1969.200303 Force two-norm initial, final = 11.2924 0.000771057 Force max component initial, final = 10.7206 0.000329614 Final line search alpha, max atom move = 1 0.000329614 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0611 | 1.0611 | 1.0611 | 0.0 | 60.06 Neigh | 0.50462 | 0.50462 | 0.50462 | 0.0 | 28.56 Comm | 0.082105 | 0.082105 | 0.082105 | 0.0 | 4.65 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.03 Other | | 0.1184 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 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 : 419500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419500 -1968.1143 -1968.1143 6180.9 -2577.6307 2676.8752 18443.455 -1968.1143 0 419600 -1968.2 -1968.2 138.93978 382.5176 523.65524 -489.35349 -1968.2 0 419700 -1968.2008 -1968.2008 -19.281647 -23.919121 -23.78046 -10.145361 -1968.2008 0 419800 -1968.2008 -1968.2008 -2.7139906 0.41985576 -7.5123158 -1.0495117 -1968.2008 0 419900 -1968.2008 -1968.2008 -0.33485894 0.51936566 -0.70271755 -0.82122492 -1968.2008 0 420000 -1968.2008 -1968.2008 0.0047819968 0.00011342577 -0.012793565 0.027026129 -1968.2008 0 420100 -1968.2008 -1968.2008 7.9526566e-05 -0.0020614489 0.0015063308 0.00079369772 -1968.2008 0 420200 -1968.2008 -1968.2008 2.170129e-07 1.0189452e-06 9.517375e-07 -1.319644e-06 -1968.2008 0 420246 -1968.2008 -1968.2008 2.791773e-07 9.6464599e-07 8.9268052e-07 -1.0197946e-06 -1968.2008 0 Loop time of 1.43659 on 1 procs for 746 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 = -1968.11432511 -1968.20077105 -1968.20077105 Force two-norm initial, final = 17.1107 1.45193e-09 Force max component initial, final = 16.0066 8.84998e-10 Final line search alpha, max atom move = 1 8.84998e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96674 | 0.96674 | 0.96674 | 0.0 | 67.29 Neigh | 0.26788 | 0.26788 | 0.26788 | 0.0 | 18.65 Comm | 0.068962 | 0.068962 | 0.068962 | 0.0 | 4.80 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.06 Other | | 0.132 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 202 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 : 420246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420246 -1967.1638 -1967.1638 6153.2741 -2226.4263 2432.4797 18253.769 -1967.1638 0 420300 -1967.2424 -1967.2424 -362.93948 -319.4596 -561.05686 -208.30197 -1967.2424 0 420400 -1967.2451 -1967.2451 42.764316 3.3371608 79.964302 44.991487 -1967.2451 0 420500 -1967.2451 -1967.2451 4.2072937 6.1252289 4.7222209 1.7744315 -1967.2451 0 420600 -1967.2451 -1967.2451 4.8738014 5.9502291 2.9999786 5.6711964 -1967.2451 0 420700 -1967.2451 -1967.2451 1.4767631 0.17185119 3.0993836 1.1590547 -1967.2451 0 420800 -1967.2451 -1967.2451 0.043358938 0.088894771 0.04716465 -0.0059826073 -1967.2451 0 420900 -1967.2451 -1967.2451 0.055529603 0.047859472 0.020167222 0.098562113 -1967.2451 0 421000 -1967.2451 -1967.2451 0.00098061216 -0.0039750284 0.0074722878 -0.00055542293 -1967.2451 0 421100 -1967.2451 -1967.2451 3.6370183e-06 -4.0515312e-06 1.3442855e-06 1.3618301e-05 -1967.2451 0 421200 -1967.2451 -1967.2451 1.0706347e-06 2.7640583e-06 -4.3955798e-07 8.8740373e-07 -1967.2451 0 421260 -1967.2451 -1967.2451 5.5116937e-08 5.5605689e-08 2.9961035e-07 -1.8986523e-07 -1967.2451 0 Loop time of 1.8919 on 1 procs for 1014 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 = -1967.16375143 -1967.24514422 -1967.24514422 Force two-norm initial, final = 16.841 3.16913e-10 Force max component initial, final = 15.8478 2.60204e-10 Final line search alpha, max atom move = 1 2.60204e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 76.35 Neigh | 0.21916 | 0.21916 | 0.21916 | 0.0 | 11.58 Comm | 0.06614 | 0.06614 | 0.06614 | 0.0 | 3.50 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.06 Other | | 0.1608 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 421260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421260 -1966.33 -1966.33 5361.0143 -2128.6185 2054.7148 16156.946 -1966.33 0 421300 -1966.3915 -1966.3915 -729.682 -1164.9183 -1133.4229 109.29512 -1966.3915 0 421400 -1966.3948 -1966.3948 -19.290207 2.6349985 -60.60394 0.098319688 -1966.3948 0 421500 -1966.3949 -1966.3949 -8.4631691 -46.912666 14.939061 6.5840976 -1966.3949 0 421600 -1966.3949 -1966.3949 -6.7753314 -4.9992995 -6.4401677 -8.8865271 -1966.3949 0 421700 -1966.3949 -1966.3949 4.59524 -4.8012466 1.9438764 16.64309 -1966.3949 0 421800 -1966.3949 -1966.3949 0.033957904 -0.27960703 -0.082285501 0.46376624 -1966.3949 0 421900 -1966.3949 -1966.3949 -0.00011593531 0.0028544648 0.00025349435 -0.0034557651 -1966.3949 0 422000 -1966.3949 -1966.3949 -2.195587e-06 3.396179e-05 3.3376845e-05 -7.3925396e-05 -1966.3949 0 422085 -1966.3949 -1966.3949 -5.211917e-08 -3.4849744e-07 4.1417909e-08 1.5072202e-07 -1966.3949 0 Loop time of 1.54204 on 1 procs for 825 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 = -1966.33000967 -1966.3948612 -1966.3948612 Force two-norm initial, final = 14.9217 3.42893e-10 Force max component initial, final = 14.0327 3.02805e-10 Final line search alpha, max atom move = 1 3.02805e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 72.66 Neigh | 0.22768 | 0.22768 | 0.22768 | 0.0 | 14.77 Comm | 0.058418 | 0.058418 | 0.058418 | 0.0 | 3.79 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1345 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 202 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 : 422085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422085 -1965.6356 -1965.6356 4566.8061 -1654.6483 1702.4853 13652.581 -1965.6356 0 422100 -1965.6739 -1965.6739 -3060.5916 -424.88033 -8242.8401 -514.05421 -1965.6739 0 422200 -1965.6818 -1965.6818 24.918529 -18.676593 121.77463 -28.342456 -1965.6818 0 422300 -1965.6819 -1965.6819 -7.6381694 12.846769 -27.864135 -7.8971421 -1965.6819 0 422400 -1965.6819 -1965.6819 -2.9366303 6.9544058 -21.172603 5.4083059 -1965.6819 0 422500 -1965.6819 -1965.6819 -0.074805591 0.35454765 -1.1068855 0.52792109 -1965.6819 0 422600 -1965.6819 -1965.6819 0.026236689 0.047765526 0.080259465 -0.049314924 -1965.6819 0 422700 -1965.6819 -1965.6819 -6.9764372e-05 -0.00017350577 0.0001381254 -0.00017391275 -1965.6819 0 422800 -1965.6819 -1965.6819 2.267319e-06 -2.645457e-06 8.4635583e-06 9.8385559e-07 -1965.6819 0 422900 -1965.6819 -1965.6819 9.2937892e-09 9.2940639e-07 1.5573785e-07 -1.0572629e-06 -1965.6819 0 423000 -1965.6819 -1965.6819 -1.7533207e-07 -1.4409321e-07 -3.4486907e-07 -3.7033921e-08 -1965.6819 0 423024 -1965.6819 -1965.6819 6.7952854e-09 1.1434549e-08 1.1002409e-08 -2.0511022e-09 -1965.6819 0 Loop time of 1.64766 on 1 procs for 939 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 = -1965.63556913 -1965.68192612 -1965.68192612 Force two-norm initial, final = 12.5832 2.83351e-11 Force max component initial, final = 11.8617 9.93805e-12 Final line search alpha, max atom move = 1 9.93805e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2069 | 1.2069 | 1.2069 | 0.0 | 73.25 Neigh | 0.23613 | 0.23613 | 0.23613 | 0.0 | 14.33 Comm | 0.060913 | 0.060913 | 0.060913 | 0.0 | 3.70 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.06 Other | | 0.1424 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 423024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423024 -1965.0917 -1965.0917 3539.9317 -1405.9271 1289.7046 10736.018 -1965.0917 0 423100 -1965.1203 -1965.1203 -308.36394 -225.18184 -249.67813 -450.23184 -1965.1203 0 423200 -1965.1207 -1965.1207 -15.306032 49.131557 -37.998161 -57.051493 -1965.1207 0 423300 -1965.1207 -1965.1207 -5.3712088 -6.2760519 -0.50299662 -9.3345779 -1965.1207 0 423400 -1965.1207 -1965.1207 2.6871593 5.2541808 -1.312854 4.1201511 -1965.1207 0 423500 -1965.1207 -1965.1207 -1.6671293 -2.0189073 -6.6752155 3.6927349 -1965.1207 0 423600 -1965.1207 -1965.1207 -0.0299163 0.13304867 0.19701017 -0.41980774 -1965.1207 0 423700 -1965.1207 -1965.1207 -0.26872682 -0.23240197 -0.41282556 -0.16095294 -1965.1207 0 423800 -1965.1207 -1965.1207 -0.0071342829 -0.019339731 -0.067524199 0.065461082 -1965.1207 0 423900 -1965.1207 -1965.1207 -0.0012963057 -0.0011005137 -6.9112537e-05 -0.0027192908 -1965.1207 0 424000 -1965.1207 -1965.1207 -3.0670414e-05 -0.00025231944 0.00010954384 5.076436e-05 -1965.1207 0 424100 -1965.1207 -1965.1207 -5.2994684e-07 -8.8360465e-07 1.8925621e-07 -8.9549209e-07 -1965.1207 0 424200 -1965.1207 -1965.1207 -1.2193399e-06 -1.6662896e-06 -1.3420216e-06 -6.4970852e-07 -1965.1207 0 424300 -1965.1207 -1965.1207 2.5530617e-08 7.9675786e-08 -5.7548646e-09 2.6709286e-09 -1965.1207 0 424343 -1965.1207 -1965.1207 -5.0039326e-09 -5.3511787e-08 3.6602843e-09 3.4839705e-08 -1965.1207 0 Loop time of 2.65516 on 1 procs for 1319 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.09172609 -1965.12066975 -1965.12066975 Force two-norm initial, final = 9.89841 6.94337e-11 Force max component initial, final = 9.33048 4.65189e-11 Final line search alpha, max atom move = 1 4.65189e-11 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0783 | 2.0783 | 2.0783 | 0.0 | 78.27 Neigh | 0.20991 | 0.20991 | 0.20991 | 0.0 | 7.91 Comm | 0.10327 | 0.10327 | 0.10327 | 0.0 | 3.89 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.05 Other | | 0.2619 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 424343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424343 -1964.7012 -1964.7012 2534.5044 -1089.7355 933.17482 7760.0739 -1964.7012 0 424400 -1964.7157 -1964.7157 -34.84043 -141.47071 277.14686 -240.19744 -1964.7157 0 424500 -1964.7163 -1964.7163 27.493461 -26.790866 44.64554 64.625708 -1964.7163 0 424600 -1964.7163 -1964.7163 -33.383429 -13.332832 -22.894646 -63.922811 -1964.7163 0 424700 -1964.7163 -1964.7163 -0.23269624 -1.6853722 0.70868333 0.27860018 -1964.7163 0 424800 -1964.7163 -1964.7163 1.0083442 0.34789711 1.1457544 1.531381 -1964.7163 0 424900 -1964.7163 -1964.7163 -0.15115138 0.29107065 -0.59854529 -0.1459795 -1964.7163 0 425000 -1964.7163 -1964.7163 -0.074245529 -0.60964247 0.054525545 0.33238034 -1964.7163 0 425100 -1964.7163 -1964.7163 0.00016304758 0.00044222119 0.0074300876 -0.007383166 -1964.7163 0 425200 -1964.7163 -1964.7163 -9.6945672e-05 0.0010099141 -0.00058071468 -0.00072003648 -1964.7163 0 425300 -1964.7163 -1964.7163 3.4382167e-07 -3.3802893e-06 3.6472295e-06 7.645249e-07 -1964.7163 0 425400 -1964.7163 -1964.7163 6.0424449e-09 -2.8523602e-08 7.7149277e-09 3.8936009e-08 -1964.7163 0 425410 -1964.7163 -1964.7163 4.2317599e-08 3.9217534e-08 3.9200143e-08 4.8535121e-08 -1964.7163 0 Loop time of 1.7738 on 1 procs for 1067 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 = -1964.7011694 -1964.7163121 -1964.7163121 Force two-norm initial, final = 7.15699 7.52794e-11 Force max component initial, final = 6.74575 4.21907e-11 Final line search alpha, max atom move = 1 4.21907e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3337 | 1.3337 | 1.3337 | 0.0 | 75.19 Neigh | 0.20416 | 0.20416 | 0.20416 | 0.0 | 11.51 Comm | 0.068406 | 0.068406 | 0.068406 | 0.0 | 3.86 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.06 Other | | 0.1661 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 425410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425410 -1964.4657 -1964.4657 1636.4544 -522.97315 569.36908 4862.9673 -1964.4657 0 425500 -1964.4714 -1964.4714 -114.71204 -150.56416 26.300331 -219.87228 -1964.4714 0 425600 -1964.4714 -1964.4714 5.4283009 -4.3396831 16.258099 4.366487 -1964.4714 0 425700 -1964.4714 -1964.4714 -0.046556897 -0.038657434 -0.51288685 0.41187359 -1964.4714 0 425800 -1964.4714 -1964.4714 -0.37041365 -0.34197022 -0.39997893 -0.36929181 -1964.4714 0 425900 -1964.4714 -1964.4714 0.00023453075 0.005375505 -0.0053739808 0.00070206813 -1964.4714 0 426000 -1964.4714 -1964.4714 -2.8009059e-06 -2.4123215e-06 -2.9765391e-06 -3.0138571e-06 -1964.4714 0 426082 -1964.4714 -1964.4714 6.0972155e-08 4.7575934e-08 2.2408548e-07 -8.8744946e-08 -1964.4714 0 Loop time of 1.48769 on 1 procs for 672 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 = -1964.46567558 -1964.47141333 -1964.47141333 Force two-norm initial, final = 4.45488 2.22191e-10 Force max component initial, final = 4.22807 1.9485e-10 Final line search alpha, max atom move = 1 1.9485e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 76.87 Neigh | 0.13676 | 0.13676 | 0.13676 | 0.0 | 9.19 Comm | 0.04474 | 0.04474 | 0.04474 | 0.0 | 3.01 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.05 Other | | 0.1617 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 426082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426082 -1964.3848 -1964.3848 552.96694 -224.40461 229.25498 1654.0504 -1964.3848 0 426100 -1964.3854 -1964.3854 63.296434 -30.594785 190.05525 30.428841 -1964.3854 0 426200 -1964.3855 -1964.3855 -16.426751 -62.481734 -45.243479 58.444959 -1964.3855 0 426300 -1964.3855 -1964.3855 -4.6335681 -4.6444289 -0.86940449 -8.386871 -1964.3855 0 426400 -1964.3855 -1964.3855 0.177842 0.48283391 -0.34830617 0.39899824 -1964.3855 0 426500 -1964.3855 -1964.3855 -0.0025135383 -0.016840664 -0.017513764 0.026813812 -1964.3855 0 426600 -1964.3855 -1964.3855 -0.0012637318 -0.0012289879 -0.00088659667 -0.0016756109 -1964.3855 0 426700 -1964.3855 -1964.3855 -1.6260576e-05 2.50214e-05 -5.9529234e-05 -1.4273893e-05 -1964.3855 0 426800 -1964.3855 -1964.3855 -3.1041583e-06 -7.5129334e-06 -7.833465e-06 6.0339234e-06 -1964.3855 0 426900 -1964.3855 -1964.3855 -1.5403124e-07 -6.3703724e-08 -6.1751539e-08 -3.3663845e-07 -1964.3855 0 426906 -1964.3855 -1964.3855 -1.1523258e-07 -1.495644e-07 -7.6510049e-08 -1.1962328e-07 -1964.3855 0 Loop time of 1.87347 on 1 procs for 824 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 = -1964.38477206 -1964.385482 -1964.385482 Force two-norm initial, final = 1.52731 2.26074e-10 Force max component initial, final = 1.43826 1.30058e-10 Final line search alpha, max atom move = 1 1.30058e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4402 | 1.4402 | 1.4402 | 0.0 | 76.87 Neigh | 0.15602 | 0.15602 | 0.15602 | 0.0 | 8.33 Comm | 0.097388 | 0.097388 | 0.097388 | 0.0 | 5.20 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.05 Other | | 0.1788 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426906 -1964.4574 -1964.4574 -523.97117 131.22829 -229.53123 -1473.6106 -1964.4574 0 427000 -1964.4579 -1964.4579 -38.158687 -78.292373 15.760314 -51.944001 -1964.4579 0 427100 -1964.4579 -1964.4579 4.4016159 4.7706969 2.2062371 6.2279136 -1964.4579 0 427200 -1964.4579 -1964.4579 0.068429052 1.5300768 -1.6269801 0.30219042 -1964.4579 0 427300 -1964.4579 -1964.4579 -0.017390311 0.011548932 -0.10982959 0.046109729 -1964.4579 0 427400 -1964.4579 -1964.4579 -0.00012861102 -0.00030181776 -6.9642883e-05 -1.4372423e-05 -1964.4579 0 427500 -1964.4579 -1964.4579 -3.1982086e-06 -4.0795119e-06 -2.8063248e-06 -2.708789e-06 -1964.4579 0 427526 -1964.4579 -1964.4579 3.6576718e-08 3.2896587e-07 -2.1451166e-07 -4.7240554e-09 -1964.4579 0 Loop time of 2.13355 on 1 procs for 620 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 = -1964.45742957 -1964.45792819 -1964.45792819 Force two-norm initial, final = 1.34752 3.712e-10 Force max component initial, final = 1.28142 2.86049e-10 Final line search alpha, max atom move = 1 2.86049e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5953 | 1.5953 | 1.5953 | 0.0 | 74.77 Neigh | 0.20522 | 0.20522 | 0.20522 | 0.0 | 9.62 Comm | 0.07527 | 0.07527 | 0.07527 | 0.0 | 3.53 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.03 Other | | 0.2568 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 110 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 : 427526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427526 -1964.6842 -1964.6842 -1409.8134 619.4309 -504.104 -4344.767 -1964.6842 0 427600 -1964.6889 -1964.6889 11.568863 -20.1712 45.690219 9.1875713 -1964.6889 0 427700 -1964.689 -1964.689 1.4390181 12.617529 8.3674288 -16.667903 -1964.689 0 427800 -1964.689 -1964.689 -0.55947469 -1.9679063 -1.2330827 1.5225648 -1964.689 0 427900 -1964.689 -1964.689 0.14591495 0.21640585 0.16037849 0.060960527 -1964.689 0 428000 -1964.689 -1964.689 -0.0031711008 -0.00095025471 0.0063991244 -0.014962172 -1964.689 0 428100 -1964.689 -1964.689 -5.961621e-05 -0.00018413967 1.2733569e-05 -7.4425252e-06 -1964.689 0 428200 -1964.689 -1964.689 1.146819e-09 3.0319715e-10 2.8042826e-08 -2.4905566e-08 -1964.689 0 428300 -1964.689 -1964.689 3.0835141e-07 2.8593997e-07 3.430872e-07 2.9602707e-07 -1964.689 0 428310 -1964.689 -1964.689 1.3322056e-08 -6.1780751e-08 6.5008793e-09 9.524604e-08 -1964.689 0 Loop time of 1.64175 on 1 procs for 784 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 = -1964.68420212 -1964.68902187 -1964.68902187 Force two-norm initial, final = 3.99511 1.15893e-10 Force max component initial, final = 3.77796 8.2821e-11 Final line search alpha, max atom move = 1 8.2821e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.227 | 1.227 | 1.227 | 0.0 | 74.74 Neigh | 0.18783 | 0.18783 | 0.18783 | 0.0 | 11.44 Comm | 0.062119 | 0.062119 | 0.062119 | 0.0 | 3.78 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.06 Other | | 0.1635 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 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 : 428310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428310 -1965.0654 -1965.0654 -2264.6871 948.90742 -804.27653 -6938.6922 -1965.0654 0 428400 -1965.0785 -1965.0785 -24.475797 -51.288244 -40.270291 18.131143 -1965.0785 0 428500 -1965.0787 -1965.0787 1.7994057 1.2123568 2.9613072 1.224553 -1965.0787 0 428600 -1965.0787 -1965.0787 -11.087157 10.259201 -26.243894 -17.276777 -1965.0787 0 428700 -1965.0787 -1965.0787 -0.90768029 -1.4347488 1.1767198 -2.4650119 -1965.0787 0 428800 -1965.0787 -1965.0787 -0.014585164 -0.37314978 0.16387218 0.16552211 -1965.0787 0 428900 -1965.0787 -1965.0787 -0.025385173 -0.03844015 0.015922602 -0.053637971 -1965.0787 0 429000 -1965.0787 -1965.0787 -9.3050735e-05 0.00019681084 -0.00013863157 -0.00033733148 -1965.0787 0 429100 -1965.0787 -1965.0787 -1.3555555e-06 -1.5098295e-06 -3.7772648e-07 -2.1791106e-06 -1965.0787 0 429181 -1965.0787 -1965.0787 -1.1952297e-07 4.6979947e-09 -2.1282014e-07 -1.5044676e-07 -1965.0787 0 Loop time of 1.96693 on 1 procs for 871 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 = -1965.06541615 -1965.07869993 -1965.07869993 Force two-norm initial, final = 6.39489 2.33847e-10 Force max component initial, final = 6.03287 1.85009e-10 Final line search alpha, max atom move = 1 1.85009e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.463 | 1.463 | 1.463 | 0.0 | 74.38 Neigh | 0.20006 | 0.20006 | 0.20006 | 0.0 | 10.17 Comm | 0.069505 | 0.069505 | 0.069505 | 0.0 | 3.53 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.06 Other | | 0.2331 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429181 -1965.5995 -1965.5995 -3185.9174 1164.2467 -1148.7753 -9573.2235 -1965.5995 0 429200 -1965.6216 -1965.6216 292.12809 -418.68368 875.44162 419.62632 -1965.6216 0 429300 -1965.6252 -1965.6252 -14.290196 67.514457 -31.244174 -79.140872 -1965.6252 0 429400 -1965.6253 -1965.6253 -3.3074757 -5.007827 -5.1798975 0.26529744 -1965.6253 0 429500 -1965.6253 -1965.6253 1.6899478 2.6944957 1.6401136 0.73523399 -1965.6253 0 429600 -1965.6253 -1965.6253 1.4446679 2.7559753 1.6796942 -0.10166568 -1965.6253 0 429700 -1965.6253 -1965.6253 0.026017027 -0.0031301469 0.056293712 0.024887515 -1965.6253 0 429800 -1965.6253 -1965.6253 1.7680062e-05 8.0549376e-05 5.0490255e-05 -7.7999446e-05 -1965.6253 0 429846 -1965.6253 -1965.6253 2.6845082e-05 2.3243131e-06 0.00020284409 -0.00012463316 -1965.6253 0 Loop time of 1.77389 on 1 procs for 665 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 = -1965.5994894 -1965.62526192 -1965.62526192 Force two-norm initial, final = 8.81217 2.10161e-07 Force max component initial, final = 8.32208 1.76297e-07 Final line search alpha, max atom move = 1 1.76297e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2723 | 1.2723 | 1.2723 | 0.0 | 71.72 Neigh | 0.28361 | 0.28361 | 0.28361 | 0.0 | 15.99 Comm | 0.057465 | 0.057465 | 0.057465 | 0.0 | 3.24 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.05 Other | | 0.1595 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 429846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429846 -1966.2838 -1966.2838 -3917.6544 1495.6719 -1385.2526 -11863.383 -1966.2838 0 429900 -1966.323 -1966.323 129.68568 744.75209 279.86282 -635.55789 -1966.323 0 430000 -1966.3247 -1966.3247 -11.725892 19.607885 -48.825366 -5.960195 -1966.3247 0 430100 -1966.3247 -1966.3247 25.777408 -18.009746 68.057792 27.284178 -1966.3247 0 430200 -1966.3247 -1966.3247 10.167082 10.391342 1.1632747 18.946628 -1966.3247 0 430300 -1966.3247 -1966.3247 -2.6059388 -8.5331744 -5.6424795 6.3578374 -1966.3247 0 430400 -1966.3247 -1966.3247 -0.77728454 -1.7422982 0.036230652 -0.62578601 -1966.3247 0 430440 -1966.3247 -1966.3247 -0.099005826 -0.0088719325 0.0022651771 -0.29041072 -1966.3247 0 Loop time of 1.61065 on 1 procs for 594 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 = -1966.28383926 -1966.32473175 -1966.32473175 Force two-norm initial, final = 10.9322 0.00028471 Force max component initial, final = 10.3105 0.000252402 Final line search alpha, max atom move = 1 0.000252402 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 63.36 Neigh | 0.40132 | 0.40132 | 0.40132 | 0.0 | 24.92 Comm | 0.055277 | 0.055277 | 0.055277 | 0.0 | 3.43 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.05 Other | | 0.1327 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 430440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430440 -1967.1063 -1967.1063 -4559.7151 1839.9579 -1623.1139 -13895.989 -1967.1063 0 430500 -1967.1612 -1967.1612 -621.49654 -126.59703 -1402.0536 -335.83901 -1967.1612 0 430600 -1967.1635 -1967.1635 -2.23676 -8.9851732 -19.890796 22.165689 -1967.1635 0 430700 -1967.1635 -1967.1635 -1.2522321 -17.124039 20.044962 -6.6776188 -1967.1635 0 430800 -1967.1635 -1967.1635 0.80520648 1.3401489 0.2421025 0.83336803 -1967.1635 0 430900 -1967.1635 -1967.1635 -0.14577926 -1.0747161 0.26781293 0.36956539 -1967.1635 0 431000 -1967.1635 -1967.1635 -0.043504209 0.025657524 -0.016279019 -0.13989113 -1967.1635 0 431100 -1967.1635 -1967.1635 0.040773914 -0.13801017 0.10912282 0.15120909 -1967.1635 0 431200 -1967.1635 -1967.1635 0.00036421631 0.00037392819 0.00044432547 0.00027439527 -1967.1635 0 431300 -1967.1635 -1967.1635 1.6754548e-05 2.0720449e-05 1.7256417e-05 1.2286778e-05 -1967.1635 0 431400 -1967.1635 -1967.1635 -1.0178141e-07 -9.2856169e-08 -2.0054453e-07 -1.1943529e-08 -1967.1635 0 431500 -1967.1635 -1967.1635 2.1126044e-08 1.5204058e-07 -7.8378689e-08 -1.0283763e-08 -1967.1635 0 431549 -1967.1635 -1967.1635 5.9443049e-08 3.2939588e-08 7.5265285e-08 7.0124276e-08 -1967.1635 0 Loop time of 3.07209 on 1 procs for 1109 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 = -1967.1062908 -1967.16353225 -1967.16353225 Force two-norm initial, final = 12.8179 9.7499e-11 Force max component initial, final = 12.0736 6.53752e-11 Final line search alpha, max atom move = 1 6.53752e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3743 | 2.3743 | 2.3743 | 0.0 | 77.29 Neigh | 0.33704 | 0.33704 | 0.33704 | 0.0 | 10.97 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 3.52 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.04 Other | | 0.251 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 218 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 : 431549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431549 -1968.0398 -1968.0398 -5198.9285 1952.2657 -2028.6448 -15520.406 -1968.0398 0 431600 -1968.1082 -1968.1082 1367.4928 1062.9789 1449.3142 1590.1855 -1968.1082 0 431700 -1968.1117 -1968.1117 280.30051 53.903518 417.80928 369.18873 -1968.1117 0 431800 -1968.1118 -1968.1118 66.115503 75.652094 27.027529 95.666888 -1968.1118 0 431900 -1968.1119 -1968.1119 4.7308229 8.6236051 0.84890867 4.7199549 -1968.1119 0 432000 -1968.1119 -1968.1119 -0.4834591 -1.4139049 -0.85842186 0.82194946 -1968.1119 0 432100 -1968.1119 -1968.1119 0.029092719 0.31086555 0.0031136725 -0.22670106 -1968.1119 0 432200 -1968.1119 -1968.1119 0.0026752631 -0.0077783099 0.0076501487 0.0081539505 -1968.1119 0 432300 -1968.1119 -1968.1119 6.4744768e-05 7.4015153e-05 2.9321378e-05 9.0897774e-05 -1968.1119 0 432400 -1968.1119 -1968.1119 1.6140397e-07 5.8191147e-08 1.5226754e-07 2.7375321e-07 -1968.1119 0 432426 -1968.1119 -1968.1119 8.8730681e-08 6.2771538e-08 6.5405126e-08 1.3801538e-07 -1968.1119 0 Loop time of 2.00013 on 1 procs for 877 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 = -1968.03976877 -1968.11185359 -1968.11185359 Force two-norm initial, final = 14.3225 1.45768e-10 Force max component initial, final = 13.4804 1.1988e-10 Final line search alpha, max atom move = 1 1.1988e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.394 | 1.394 | 1.394 | 0.0 | 69.69 Neigh | 0.26789 | 0.26789 | 0.26789 | 0.0 | 13.39 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 5.06 Output | 0.014404 | 0.014404 | 0.014404 | 0.0 | 0.72 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.05 Other | | 0.2217 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 432426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432426 -1969.034 -1969.034 -5422.7309 2051.6939 -2281.1159 -16038.771 -1969.034 0 432500 -1969.1114 -1969.1114 211.5267 39.487983 349.49463 245.5975 -1969.1114 0 432600 -1969.1123 -1969.1123 8.3032463 17.428199 1.4632475 6.0182923 -1969.1123 0 432700 -1969.1123 -1969.1123 4.5611331 -3.2760013 12.550987 4.4084136 -1969.1123 0 432800 -1969.1123 -1969.1123 1.6947819 3.2549492 2.100284 -0.27088761 -1969.1123 0 432900 -1969.1123 -1969.1123 3.7252308 2.1119736 4.3576502 4.7060686 -1969.1123 0 432978 -1969.1123 -1969.1123 -0.30089508 0.10461396 0.30160206 -1.3089013 -1969.1123 0 Loop time of 1.12465 on 1 procs for 552 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 = -1969.0339999 -1969.11234049 -1969.11234049 Force two-norm initial, final = 14.8335 0.0013029 Force max component initial, final = 13.9254 0.0011365 Final line search alpha, max atom move = 1 0.0011365 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76297 | 0.76297 | 0.76297 | 0.0 | 67.84 Neigh | 0.21908 | 0.21908 | 0.21908 | 0.0 | 19.48 Comm | 0.041352 | 0.041352 | 0.041352 | 0.0 | 3.68 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.05 Other | | 0.1005 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 432978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432978 -1969.9935 -1969.9935 -5068.7294 2149.7981 -2344.1803 -15011.806 -1969.9935 0 433000 -1970.0557 -1970.0557 651.10733 1404.6511 283.8032 264.86764 -1970.0557 0 433100 -1970.0629 -1970.0629 138.23118 -227.40359 424.78375 217.31339 -1970.0629 0 433200 -1970.0635 -1970.0635 -3.4934076 18.073517 -27.3838 -1.1699393 -1970.0635 0 433300 -1970.0635 -1970.0635 -10.582883 11.076358 -35.008048 -7.8169595 -1970.0635 0 433400 -1970.0635 -1970.0635 2.0913618 2.2414005 1.8507498 2.181935 -1970.0635 0 433500 -1970.0635 -1970.0635 4.0344731 6.7511967 2.4671423 2.8850803 -1970.0635 0 433600 -1970.0635 -1970.0635 -0.027051474 -0.021361116 0.13059293 -0.19038624 -1970.0635 0 433700 -1970.0635 -1970.0635 0.072115306 -0.073962034 0.23033118 0.059976773 -1970.0635 0 433800 -1970.0635 -1970.0635 5.3513777e-06 2.8657759e-05 -1.298825e-05 3.8462362e-07 -1970.0635 0 433900 -1970.0635 -1970.0635 2.163999e-07 -3.8228151e-07 2.1455767e-06 -1.1140955e-06 -1970.0635 0 433966 -1970.0635 -1970.0635 5.5467958e-08 -3.8230317e-08 2.9202626e-07 -8.7392069e-08 -1970.0635 0 Loop time of 2.2243 on 1 procs for 988 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 = -1969.99351257 -1970.06347443 -1970.06347443 Force two-norm initial, final = 13.948 2.86786e-10 Force max component initial, final = 13.0288 2.53386e-10 Final line search alpha, max atom move = 1 2.53386e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5965 | 1.5965 | 1.5965 | 0.0 | 71.77 Neigh | 0.32542 | 0.32542 | 0.32542 | 0.0 | 14.63 Comm | 0.08727 | 0.08727 | 0.08727 | 0.0 | 3.92 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.05 Other | | 0.2137 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 238 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 : 433966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433966 -1970.7741 -1970.7741 -4164.6177 1988.2075 -2332.0145 -12150.046 -1970.7741 0 434000 -1970.8151 -1970.8151 919.55679 690.43933 991.66317 1076.5679 -1970.8151 0 434100 -1970.8189 -1970.8189 -6.5074015 -57.125224 4.1459158 33.457104 -1970.8189 0 434200 -1970.8189 -1970.8189 2.0705707 9.9909825 -3.2974422 -0.48182805 -1970.8189 0 434300 -1970.8189 -1970.8189 0.74534783 -0.56593977 5.2364042 -2.434421 -1970.8189 0 434400 -1970.8189 -1970.8189 0.11747385 0.13262909 0.13098279 0.088809666 -1970.8189 0 434500 -1970.8189 -1970.8189 0.041860895 -0.061806776 0.11427615 0.073113313 -1970.8189 0 434600 -1970.8189 -1970.8189 0.019425597 -0.027567834 0.046224531 0.039620093 -1970.8189 0 434700 -1970.8189 -1970.8189 0.00150924 0.0055211035 -0.0022279129 0.0012345294 -1970.8189 0 434800 -1970.8189 -1970.8189 4.3202947e-06 5.2946254e-06 4.215318e-06 3.4509407e-06 -1970.8189 0 434819 -1970.8189 -1970.8189 -3.7548879e-07 -6.207612e-07 1.1608577e-07 -6.2179094e-07 -1970.8189 0 Loop time of 1.74008 on 1 procs for 853 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 = -1970.77406768 -1970.81890773 -1970.81890773 Force two-norm initial, final = 11.3722 1.05604e-09 Force max component initial, final = 10.5415 5.39506e-10 Final line search alpha, max atom move = 1 5.39506e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2478 | 1.2478 | 1.2478 | 0.0 | 71.71 Neigh | 0.25552 | 0.25552 | 0.25552 | 0.0 | 14.68 Comm | 0.074881 | 0.074881 | 0.074881 | 0.0 | 4.30 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.06 Other | | 0.1607 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 434819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434819 -1971.1945 -1971.1945 -2136.0949 1849.5999 -1957.7781 -6300.1065 -1971.1945 0 434900 -1971.2065 -1971.2065 -6.8636469 -123.30825 -446.48275 549.20006 -1971.2065 0 435000 -1971.2068 -1971.2068 -23.080803 24.524431 -164.01615 70.249311 -1971.2068 0 435100 -1971.2068 -1971.2068 -8.579369 -10.968262 -13.541976 -1.2278691 -1971.2068 0 435200 -1971.2068 -1971.2068 -3.3904054 -6.1175575 -1.4093713 -2.6442873 -1971.2068 0 435300 -1971.2068 -1971.2068 -0.14753455 -0.11031789 -0.29906262 -0.033223133 -1971.2068 0 435400 -1971.2068 -1971.2068 -0.0062017143 -0.014129516 -0.0023565563 -0.0021190701 -1971.2068 0 435500 -1971.2068 -1971.2068 -0.00015121847 -7.5882743e-05 -0.00029097943 -8.6793239e-05 -1971.2068 0 435600 -1971.2068 -1971.2068 2.7659466e-07 4.0195357e-07 -8.5685986e-08 5.135164e-07 -1971.2068 0 435607 -1971.2068 -1971.2068 -3.1587634e-07 -1.5428908e-07 -1.8243539e-07 -6.1090456e-07 -1971.2068 0 Loop time of 1.50816 on 1 procs for 788 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.19453701 -1971.20678768 -1971.20678768 Force two-norm initial, final = 6.20175 5.97329e-10 Force max component initial, final = 5.46454 5.29903e-10 Final line search alpha, max atom move = 1 5.29903e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1342 | 1.1342 | 1.1342 | 0.0 | 75.20 Neigh | 0.17128 | 0.17128 | 0.17128 | 0.0 | 11.36 Comm | 0.057114 | 0.057114 | 0.057114 | 0.0 | 3.79 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.06 Other | | 0.1445 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 435607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435607 -1971.1004 -1971.1004 688.54785 1562.1355 -1214.2576 1717.7657 -1971.1004 0 435700 -1971.1013 -1971.1013 -16.40195 -12.243465 -27.981852 -8.9805338 -1971.1013 0 435800 -1971.1013 -1971.1013 -0.72008376 -0.94130936 1.6415943 -2.8605362 -1971.1013 0 435900 -1971.1013 -1971.1013 -0.55140071 -0.69537644 -0.092328792 -0.8664969 -1971.1013 0 436000 -1971.1013 -1971.1013 0.001798455 0.013773371 0.038779988 -0.047157994 -1971.1013 0 436100 -1971.1013 -1971.1013 -0.0021914519 -0.001094097 -0.001995348 -0.0034849106 -1971.1013 0 436173 -1971.1013 -1971.1013 2.4539583e-05 -0.0001911331 0.00031236069 -4.760885e-05 -1971.1013 0 Loop time of 1.08214 on 1 procs for 566 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.10044806 -1971.10130536 -1971.10130536 Force two-norm initial, final = 2.31923 3.52369e-07 Force max component initial, final = 1.48975 2.70922e-07 Final line search alpha, max atom move = 1 2.70922e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82574 | 0.82574 | 0.82574 | 0.0 | 76.31 Neigh | 0.11236 | 0.11236 | 0.11236 | 0.0 | 10.38 Comm | 0.039795 | 0.039795 | 0.039795 | 0.0 | 3.68 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.1035 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 436173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436173 -1970.4672 -1970.4672 3606.1326 914.52561 -427.64405 10331.516 -1970.4672 0 436200 -1970.4939 -1970.4939 -503.35818 -512.93078 -78.290749 -918.85302 -1970.4939 0 436300 -1970.4964 -1970.4964 -132.66481 -60.376966 -153.71016 -183.90731 -1970.4964 0 436400 -1970.4965 -1970.4965 -5.2427243 0.081927956 -12.774856 -3.0352451 -1970.4965 0 436500 -1970.4965 -1970.4965 -5.8877772 -3.4394867 8.2838836 -22.507729 -1970.4965 0 436600 -1970.4965 -1970.4965 1.1548149 2.9324035 0.78615454 -0.25411349 -1970.4965 0 436700 -1970.4965 -1970.4965 0.23133731 0.62888479 0.10229276 -0.037165616 -1970.4965 0 436800 -1970.4965 -1970.4965 -0.091947061 0.21532235 -0.18088636 -0.31027718 -1970.4965 0 436900 -1970.4965 -1970.4965 -0.062407875 -0.62059477 -0.29407112 0.72744227 -1970.4965 0 437000 -1970.4965 -1970.4965 -0.0001626817 0.0005153088 -0.00054882097 -0.00045453295 -1970.4965 0 437100 -1970.4965 -1970.4965 -0.0001124553 8.0022116e-06 -0.00024832853 -9.7039588e-05 -1970.4965 0 437200 -1970.4965 -1970.4965 -1.5210313e-07 -1.6078671e-07 -1.667165e-07 -1.288062e-07 -1970.4965 0 437300 -1970.4965 -1970.4965 3.167452e-08 3.785615e-08 -2.4075489e-08 8.1242898e-08 -1970.4965 0 437321 -1970.4965 -1970.4965 -1.6042205e-07 -4.3509748e-08 -2.4125904e-07 -1.9649736e-07 -1970.4965 0 Loop time of 2.2152 on 1 procs for 1148 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 = -1970.46715619 -1970.49648523 -1970.49648523 Force two-norm initial, final = 9.46193 2.80891e-10 Force max component initial, final = 8.96045 2.09288e-10 Final line search alpha, max atom move = 1 2.09288e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7067 | 1.7067 | 1.7067 | 0.0 | 77.04 Neigh | 0.21553 | 0.21553 | 0.21553 | 0.0 | 9.73 Comm | 0.080908 | 0.080908 | 0.080908 | 0.0 | 3.65 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.02 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.06 Other | | 0.2104 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 437321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437321 -1969.4329 -1969.4329 6047.2868 225.98874 345.04337 17570.828 -1969.4329 0 437400 -1969.5135 -1969.5135 219.59296 527.39789 -128.93086 260.31186 -1969.5135 0 437500 -1969.5141 -1969.5141 -5.5715913 77.792339 -20.578717 -73.928395 -1969.5141 0 437600 -1969.5142 -1969.5142 3.7415071 -2.5940076 16.464753 -2.646224 -1969.5142 0 437700 -1969.5142 -1969.5142 5.1383684 6.2397238 3.0935305 6.0818509 -1969.5142 0 437793 -1969.5142 -1969.5142 0.66368915 0.78029926 -0.37372112 1.5844893 -1969.5142 0 Loop time of 1.12241 on 1 procs for 472 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 = -1969.4329126 -1969.5141687 -1969.5141687 Force two-norm initial, final = 16.0249 0.00186828 Force max component initial, final = 15.2422 0.0013744 Final line search alpha, max atom move = 1 0.0013744 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71042 | 0.71042 | 0.71042 | 0.0 | 63.29 Neigh | 0.28492 | 0.28492 | 0.28492 | 0.0 | 25.39 Comm | 0.04256 | 0.04256 | 0.04256 | 0.0 | 3.79 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.05 Other | | 0.08387 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 218 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 : 437793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437793 -1968.2088 -1968.2088 7384.112 -657.15853 815.15926 21994.335 -1968.2088 0 437800 -1968.2914 -1968.2914 2244.4733 1982.6717 1055.1437 3695.6043 -1968.2914 0 437900 -1968.33 -1968.33 -152.3696 -125.0967 -248.01881 -83.993277 -1968.33 0 438000 -1968.3303 -1968.3303 -25.940177 -11.84096 -38.473127 -27.506446 -1968.3303 0 438100 -1968.3303 -1968.3303 6.7543212 8.9662409 6.1261672 5.1705557 -1968.3303 0 438200 -1968.3303 -1968.3303 0.70686194 1.8383621 1.190691 -0.90846729 -1968.3303 0 438300 -1968.3303 -1968.3303 -0.16264027 -0.28746984 -0.20493879 0.0044878338 -1968.3303 0 438400 -1968.3303 -1968.3303 -0.0091695367 0.022792892 -0.028405463 -0.021896039 -1968.3303 0 438500 -1968.3303 -1968.3303 0.011594375 -0.019747975 0.026085598 0.028445502 -1968.3303 0 438581 -1968.3303 -1968.3303 -0.00011255991 -0.00043812898 -0.00017548764 0.00027593688 -1968.3303 0 Loop time of 1.76102 on 1 procs for 788 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 = -1968.20877777 -1968.33031929 -1968.33031929 Force two-norm initial, final = 20.064 7.38687e-07 Force max component initial, final = 19.0863 3.80418e-07 Final line search alpha, max atom move = 1 3.80418e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 73.37 Neigh | 0.26486 | 0.26486 | 0.26486 | 0.0 | 15.04 Comm | 0.061594 | 0.061594 | 0.061594 | 0.0 | 3.50 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.05 Other | | 0.1414 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 212 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438581 -1966.9613 -1966.9613 7972.5628 -955.6734 1080.6798 23792.682 -1966.9613 0 438600 -1967.0821 -1967.0821 3745.4885 6666.9277 3574.6141 994.92375 -1967.0821 0 438700 -1967.098 -1967.098 22.030092 25.521844 16.090256 24.478176 -1967.098 0 438800 -1967.0981 -1967.0981 -24.56146 -56.79963 37.176348 -54.061096 -1967.0981 0 438900 -1967.0981 -1967.0981 7.2147659 34.069499 -0.37189106 -12.05331 -1967.0981 0 439000 -1967.0981 -1967.0981 0.066189306 3.7194327 0.7936914 -4.3145562 -1967.0981 0 439100 -1967.0981 -1967.0981 -0.76886614 -0.60008459 -1.049916 -0.65659785 -1967.0981 0 439200 -1967.0981 -1967.0981 -0.0034960594 -0.0038228375 -0.0041909767 -0.0024743639 -1967.0981 0 439300 -1967.0981 -1967.0981 -5.7896084e-05 7.3338931e-05 -0.00019198981 -5.5037367e-05 -1967.0981 0 439400 -1967.0981 -1967.0981 3.4384507e-07 5.0237531e-07 1.9340956e-07 3.3575034e-07 -1967.0981 0 439433 -1967.0981 -1967.0981 -1.8747845e-08 -2.5814863e-09 -3.6000323e-08 -1.7661726e-08 -1967.0981 0 Loop time of 1.85237 on 1 procs for 852 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 = -1966.96128219 -1967.09808079 -1967.09808079 Force two-norm initial, final = 21.6891 5.99134e-11 Force max component initial, final = 20.6559 3.12672e-11 Final line search alpha, max atom move = 1 3.12672e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3746 | 1.3746 | 1.3746 | 0.0 | 74.21 Neigh | 0.2177 | 0.2177 | 0.2177 | 0.0 | 11.75 Comm | 0.065284 | 0.065284 | 0.065284 | 0.0 | 3.52 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.05 Other | | 0.1936 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 439433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439433 -1965.7926 -1965.7926 7616.3827 -1405.8218 1120.3329 23134.637 -1965.7926 0 439500 -1965.918 -1965.918 -641.0547 -27.102373 -1102.2022 -793.85955 -1965.918 0 439600 -1965.9206 -1965.9206 9.4183097 9.4503425 23.712321 -4.9077339 -1965.9206 0 439700 -1965.9206 -1965.9206 -0.025875642 2.1543235 1.169973 -3.4019235 -1965.9206 0 439800 -1965.9206 -1965.9206 -1.5664232 -1.3626939 -6.3678896 3.0313141 -1965.9206 0 439900 -1965.9206 -1965.9206 -0.31161635 -0.20767525 -0.37315003 -0.35402376 -1965.9206 0 440000 -1965.9206 -1965.9206 -0.26115542 2.8623475e-05 -0.79722615 0.01373128 -1965.9206 0 440100 -1965.9206 -1965.9206 -0.23975838 -0.62772669 -0.35338625 0.26183781 -1965.9206 0 440200 -1965.9206 -1965.9206 0.1158094 -0.096590514 0.0025256741 0.44149303 -1965.9206 0 440300 -1965.9206 -1965.9206 -0.0080475486 0.0098859711 0.0059446029 -0.03997322 -1965.9206 0 440379 -1965.9206 -1965.9206 -0.0027838323 0.00045572699 -0.0046967885 -0.0041104355 -1965.9206 0 Loop time of 2.38342 on 1 procs for 946 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 = -1965.79261495 -1965.92063054 -1965.92063054 Force two-norm initial, final = 21.1031 6.38544e-06 Force max component initial, final = 20.0943 4.08124e-06 Final line search alpha, max atom move = 1 4.08124e-06 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8304 | 1.8304 | 1.8304 | 0.0 | 76.80 Neigh | 0.2115 | 0.2115 | 0.2115 | 0.0 | 8.87 Comm | 0.094887 | 0.094887 | 0.094887 | 0.0 | 3.98 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.05 Other | | 0.2453 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 181 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 : 440379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440379 -1964.7525 -1964.7525 6974.0756 -1541.8128 1025.1493 21438.89 -1964.7525 0 440400 -1964.8484 -1964.8484 -383.4401 -318.49378 -395.31105 -436.51547 -1964.8484 0 440500 -1964.86 -1964.86 -119.54048 -31.510432 -101.79994 -225.31107 -1964.86 0 440600 -1964.8601 -1964.8601 -11.822565 -24.436624 29.247347 -40.278419 -1964.8601 0 440700 -1964.8601 -1964.8601 4.0536184 35.964023 19.359847 -43.163014 -1964.8601 0 440800 -1964.8601 -1964.8601 3.8150641 2.8376975 4.1553807 4.452114 -1964.8601 0 440900 -1964.8601 -1964.8601 2.8961513 2.4223941 0.69566038 5.5703995 -1964.8601 0 441000 -1964.8601 -1964.8601 -0.56771542 -0.99761518 0.50485883 -1.2103899 -1964.8601 0 441100 -1964.8601 -1964.8601 0.30082148 0.37947237 0.82344003 -0.30044798 -1964.8601 0 441106 -1964.8601 -1964.8601 0.044819673 -0.034316896 0.032436935 0.13633898 -1964.8601 0 Loop time of 1.99053 on 1 procs for 727 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.75250109 -1964.86010389 -1964.86010389 Force two-norm initial, final = 19.5392 0.000156035 Force max component initial, final = 18.6303 0.000118474 Final line search alpha, max atom move = 1 0.000118474 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4503 | 1.4503 | 1.4503 | 0.0 | 72.86 Neigh | 0.27328 | 0.27328 | 0.27328 | 0.0 | 13.73 Comm | 0.094268 | 0.094268 | 0.094268 | 0.0 | 4.74 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.04 Other | | 0.1716 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 217 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 : 441106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441106 -1963.8626 -1963.8626 5983.5846 -1529.3119 995.59217 18484.474 -1963.8626 0 441200 -1963.9428 -1963.9428 63.408148 599.34329 -412.14503 3.0261807 -1963.9428 0 441300 -1963.9447 -1963.9447 -27.071796 -34.818493 -26.905642 -19.491255 -1963.9447 0 441400 -1963.9447 -1963.9447 1.4360216 -2.6280921 4.6241797 2.3119772 -1963.9447 0 441500 -1963.9447 -1963.9447 0.020516986 -0.018803817 0.032633128 0.047721647 -1963.9447 0 441600 -1963.9447 -1963.9447 -0.0023842709 -0.0075689826 -0.0019562839 0.0023724539 -1963.9447 0 441700 -1963.9447 -1963.9447 0.0026558884 -0.0036471654 0.0029703929 0.0086444376 -1963.9447 0 441800 -1963.9447 -1963.9447 1.3733923e-05 -0.0004902106 5.4503782e-05 0.00047690859 -1963.9447 0 441824 -1963.9447 -1963.9447 -6.6989988e-05 0.00051638022 0.00029634039 -0.0010136906 -1963.9447 0 Loop time of 1.8797 on 1 procs for 718 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 = -1963.86257164 -1963.94473571 -1963.94473571 Force two-norm initial, final = 16.8726 1.03604e-06 Force max component initial, final = 16.0702 8.81278e-07 Final line search alpha, max atom move = 1 8.81278e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4151 | 1.4151 | 1.4151 | 0.0 | 75.28 Neigh | 0.2111 | 0.2111 | 0.2111 | 0.0 | 11.23 Comm | 0.047955 | 0.047955 | 0.047955 | 0.0 | 2.55 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0059035 | 0.0059035 | 0.0059035 | 0.0 | 0.31 Other | | 0.1995 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 156 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 : 441824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441824 -1963.1274 -1963.1274 4980.1937 -1427.9423 873.32291 15495.201 -1963.1274 0 441900 -1963.1843 -1963.1843 -86.61401 5.1882706 -238.208 -26.822298 -1963.1843 0 442000 -1963.1851 -1963.1851 -75.696157 -34.803403 -163.09704 -29.188033 -1963.1851 0 442100 -1963.1851 -1963.1851 -3.134466 -2.6785489 -6.9983132 0.27346405 -1963.1851 0 442200 -1963.1851 -1963.1851 1.0097389 1.1178018 1.2776989 0.63371596 -1963.1851 0 442300 -1963.1851 -1963.1851 0.26804192 0.42976161 0.27714109 0.097223051 -1963.1851 0 442400 -1963.1851 -1963.1851 0.0094428937 -0.11921928 0.19813673 -0.050588766 -1963.1851 0 442438 -1963.1851 -1963.1851 0.011274133 -0.013970557 0.062549797 -0.01475684 -1963.1851 0 Loop time of 1.16277 on 1 procs for 614 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 = -1963.12741484 -1963.18510156 -1963.18510156 Force two-norm initial, final = 14.1476 0.000118186 Force max component initial, final = 13.4768 5.44189e-05 Final line search alpha, max atom move = 1 5.44189e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81016 | 0.81016 | 0.81016 | 0.0 | 69.67 Neigh | 0.20595 | 0.20595 | 0.20595 | 0.0 | 17.71 Comm | 0.046006 | 0.046006 | 0.046006 | 0.0 | 3.96 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.06 Other | | 0.09983 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59940 ave 59940 max 59940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59940 Ave neighs/atom = 516.724 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 : 442438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442438 -1962.5441 -1962.5441 3947.3479 -1144.4228 635.37091 12351.096 -1962.5441 0 442500 -1962.5801 -1962.5801 -6.5473166 -135.30421 102.20736 13.454904 -1962.5801 0 442600 -1962.5811 -1962.5811 -138.6605 -200.65663 -169.09611 -46.228767 -1962.5811 0 442700 -1962.5811 -1962.5811 1.982365 3.9303099 1.2576456 0.75913954 -1962.5811 0 442800 -1962.5811 -1962.5811 -4.6637036 -2.3653143 -9.9200303 -1.7057663 -1962.5811 0 442900 -1962.5811 -1962.5811 -0.64436494 -0.28328098 -2.5670855 0.91727169 -1962.5811 0 443000 -1962.5811 -1962.5811 -0.64298715 -1.3287282 -0.010865049 -0.58936823 -1962.5811 0 443100 -1962.5811 -1962.5811 0.65939633 0.71898975 0.90694178 0.35225745 -1962.5811 0 443157 -1962.5811 -1962.5811 -0.026127681 -0.029159658 -0.0021128523 -0.047110532 -1962.5811 0 Loop time of 1.38002 on 1 procs for 719 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 = -1962.54412176 -1962.58112904 -1962.58112904 Force two-norm initial, final = 11.27 0.000188353 Force max component initial, final = 10.746 4.09881e-05 Final line search alpha, max atom move = 1 4.09881e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97984 | 0.97984 | 0.97984 | 0.0 | 71.00 Neigh | 0.23326 | 0.23326 | 0.23326 | 0.0 | 16.90 Comm | 0.055098 | 0.055098 | 0.055098 | 0.0 | 3.99 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.05 Other | | 0.1109 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59893 ave 59893 max 59893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59893 Ave neighs/atom = 516.319 Neighbor list builds = 197 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 : 443157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443157 -1962.1102 -1962.1102 2856.5236 -1029.1478 433.0337 9165.6848 -1962.1102 0 443200 -1962.1299 -1962.1299 -78.884428 -80.03228 -6.4274916 -150.19351 -1962.1299 0 443300 -1962.1309 -1962.1309 8.8921683 -13.390459 6.1376648 33.929299 -1962.1309 0 443400 -1962.1309 -1962.1309 -6.8207414 -13.882806 -8.2954004 1.7159825 -1962.1309 0 443500 -1962.1309 -1962.1309 -3.3247256 -4.2151665 -2.1065079 -3.6525023 -1962.1309 0 443600 -1962.1309 -1962.1309 0.46802861 -3.4332849 -1.9114899 6.7488606 -1962.1309 0 443700 -1962.1309 -1962.1309 0.0084106251 -0.004915464 -0.0020954276 0.032242767 -1962.1309 0 443800 -1962.1309 -1962.1309 5.6550943e-06 7.3241621e-05 -0.00014714233 9.0865995e-05 -1962.1309 0 443900 -1962.1309 -1962.1309 9.1216509e-07 -5.5227134e-06 2.7233678e-06 5.5358409e-06 -1962.1309 0 443967 -1962.1309 -1962.1309 4.9528654e-07 8.8862052e-07 3.845449e-07 2.126942e-07 -1962.1309 0 Loop time of 1.42372 on 1 procs for 810 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 = -1962.11017419 -1962.13087242 -1962.13087242 Force two-norm initial, final = 8.37614 8.67761e-10 Force max component initial, final = 7.97679 7.73537e-10 Final line search alpha, max atom move = 1 7.73537e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 73.98 Neigh | 0.19377 | 0.19377 | 0.19377 | 0.0 | 13.61 Comm | 0.053802 | 0.053802 | 0.053802 | 0.0 | 3.78 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.06 Other | | 0.122 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 443967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443967 -1961.8218 -1961.8218 1905.9344 -683.77814 307.78969 6093.7915 -1961.8218 0 444000 -1961.8302 -1961.8302 -929.11885 -876.6856 -727.74532 -1182.9256 -1961.8302 0 444100 -1961.8311 -1961.8311 -23.648059 39.997566 -117.93357 6.9918238 -1961.8311 0 444200 -1961.8311 -1961.8311 -6.3717596 -6.8872489 -4.0282062 -8.1998236 -1961.8311 0 444300 -1961.8311 -1961.8311 0.43608117 -1.2952925 -0.92333845 3.5268745 -1961.8311 0 444400 -1961.8311 -1961.8311 -0.64267449 -0.8692755 -0.30500421 -0.75374377 -1961.8311 0 444500 -1961.8311 -1961.8311 -0.028978756 -0.068773083 -0.030418937 0.012255752 -1961.8311 0 444600 -1961.8311 -1961.8311 -0.02426093 -0.031335641 -0.017705332 -0.023741817 -1961.8311 0 444700 -1961.8311 -1961.8311 0.0041022492 -0.022321686 0.024450671 0.010177762 -1961.8311 0 444800 -1961.8311 -1961.8311 -4.7307279e-06 9.1230018e-06 -2.3238003e-06 -2.0991385e-05 -1961.8311 0 444900 -1961.8311 -1961.8311 -1.2838685e-08 4.9149412e-08 -4.0688168e-08 -4.6977301e-08 -1961.8311 0 445000 -1961.8311 -1961.8311 -5.3385371e-09 -3.3081998e-08 1.4356252e-09 1.5630762e-08 -1961.8311 0 445027 -1961.8311 -1961.8311 -2.5305205e-08 -6.7417565e-08 -3.2444527e-08 2.3946477e-08 -1961.8311 0 Loop time of 2.23626 on 1 procs for 1060 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 = -1961.8218386 -1961.83109901 -1961.83109901 Force two-norm initial, final = 5.56761 7.2562e-11 Force max component initial, final = 5.30447 5.86943e-11 Final line search alpha, max atom move = 1 5.86943e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7127 | 1.7127 | 1.7127 | 0.0 | 76.59 Neigh | 0.23344 | 0.23344 | 0.23344 | 0.0 | 10.44 Comm | 0.084276 | 0.084276 | 0.084276 | 0.0 | 3.77 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.05 Other | | 0.2045 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59951 ave 59951 max 59951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59951 Ave neighs/atom = 516.819 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 : 445027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445027 -1961.6766 -1961.6766 1060.3886 -195.61147 194.75554 3182.0216 -1961.6766 0 445100 -1961.679 -1961.679 -127.97192 -78.181739 -154.66003 -151.074 -1961.679 0 445200 -1961.679 -1961.679 2.3844941 2.2120065 20.383753 -15.442278 -1961.679 0 445300 -1961.679 -1961.679 -0.84045953 -0.3716974 -0.79517522 -1.354506 -1961.679 0 445400 -1961.679 -1961.679 0.88944387 1.2546656 0.32022486 1.0934411 -1961.679 0 445500 -1961.679 -1961.679 -0.099853173 -0.069301869 -0.1064126 -0.12384505 -1961.679 0 445600 -1961.679 -1961.679 9.6106611e-06 0.00021274563 -0.0012545158 0.0010706022 -1961.679 0 445700 -1961.679 -1961.679 2.2404319e-05 -0.00048395372 -0.00010622818 0.00065739485 -1961.679 0 445800 -1961.679 -1961.679 3.4631387e-06 4.0218268e-06 3.0631063e-06 3.3044828e-06 -1961.679 0 445837 -1961.679 -1961.679 2.2432501e-07 3.0008422e-07 1.7197722e-07 2.009136e-07 -1961.679 0 Loop time of 1.45295 on 1 procs for 810 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 = -1961.67655547 -1961.67902385 -1961.67902385 Force two-norm initial, final = 2.8906 4.00813e-10 Force max component initial, final = 2.77026 2.61274e-10 Final line search alpha, max atom move = 1 2.61274e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 75.71 Neigh | 0.13053 | 0.13053 | 0.13053 | 0.0 | 8.98 Comm | 0.063375 | 0.063375 | 0.063375 | 0.0 | 4.36 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.06 Other | | 0.1579 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59904 ave 59904 max 59904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59904 Ave neighs/atom = 516.414 Neighbor list builds = 113 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 : 445837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445837 -1961.6728 -1961.6728 -12.517677 -81.447484 -9.9125695 53.807022 -1961.6728 0 445900 -1961.6728 -1961.6728 -0.90655036 -4.2555 1.1766466 0.35920234 -1961.6728 0 446000 -1961.6728 -1961.6728 0.0014642417 -0.0011932352 0.0055957133 -9.7528326e-06 -1961.6728 0 446100 -1961.6728 -1961.6728 5.1182852e-05 0.00014666651 -3.1316774e-05 3.8198823e-05 -1961.6728 0 446200 -1961.6728 -1961.6728 1.8954869e-07 2.1493187e-06 -2.2429347e-06 6.6226207e-07 -1961.6728 0 446300 -1961.6728 -1961.6728 1.4756537e-07 2.9580754e-07 6.246643e-08 8.4422135e-08 -1961.6728 0 446351 -1961.6728 -1961.6728 -7.5796389e-09 -7.162182e-09 1.2587595e-09 -1.6835494e-08 -1961.6728 0 Loop time of 0.783271 on 1 procs for 514 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 = -1961.67277586 -1961.67277917 -1961.67277917 Force two-norm initial, final = 0.0916514 2.56885e-11 Force max component initial, final = 0.0709135 1.46581e-11 Final line search alpha, max atom move = 1 1.46581e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67682 | 0.67682 | 0.67682 | 0.0 | 86.41 Neigh | 0.0036688 | 0.0036688 | 0.0036688 | 0.0 | 0.47 Comm | 0.02617 | 0.02617 | 0.02617 | 0.0 | 3.34 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.06 Other | | 0.07602 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 446351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446351 -1961.8109 -1961.8109 -787.25396 408.59748 -95.197264 -2675.1621 -1961.8109 0 446400 -1961.8128 -1961.8128 122.16731 -24.639526 201.66956 189.47189 -1961.8128 0 446500 -1961.8128 -1961.8128 0.54934956 1.1806313 -0.096630878 0.56404826 -1961.8128 0 446600 -1961.8128 -1961.8128 -0.96928694 0.54863356 3.0909051 -6.5473995 -1961.8128 0 446700 -1961.8128 -1961.8128 -0.34940012 -0.41102307 -0.51762298 -0.11955431 -1961.8128 0 446800 -1961.8128 -1961.8128 -0.00087807088 0.0099859859 -0.014473815 0.0018536167 -1961.8128 0 446900 -1961.8128 -1961.8128 -7.7084444e-06 9.896187e-05 -5.5097748e-06 -0.00011657743 -1961.8128 0 447000 -1961.8128 -1961.8128 -3.7444839e-07 -5.5878451e-06 3.5859533e-06 8.7854654e-07 -1961.8128 0 447073 -1961.8128 -1961.8128 1.6006716e-07 -4.6123087e-09 3.5822591e-07 1.2658788e-07 -1961.8128 0 Loop time of 1.2116 on 1 procs for 722 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 = -1961.81093836 -1961.81284591 -1961.81284591 Force two-norm initial, final = 2.45638 3.32933e-10 Force max component initial, final = 2.32917 3.11877e-10 Final line search alpha, max atom move = 1 3.11877e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93736 | 0.93736 | 0.93736 | 0.0 | 77.37 Neigh | 0.11409 | 0.11409 | 0.11409 | 0.0 | 9.42 Comm | 0.045762 | 0.045762 | 0.045762 | 0.0 | 3.78 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.06 Other | | 0.1134 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 447073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447073 -1962.0915 -1962.0915 -1723.1497 610.79381 -274.61862 -5505.6243 -1962.0915 0 447100 -1962.0989 -1962.0989 41.470042 -212.59312 256.95584 80.047401 -1962.0989 0 447200 -1962.0996 -1962.0996 25.310604 26.342556 -17.344552 66.933809 -1962.0996 0 447300 -1962.0996 -1962.0996 -1.2114279 11.165013 -1.2936029 -13.505693 -1962.0996 0 447400 -1962.0996 -1962.0996 0.29641928 -2.1056755 -5.7312786 8.7262119 -1962.0996 0 447500 -1962.0996 -1962.0996 0.017214223 -0.0042819347 -0.32984862 0.38577322 -1962.0996 0 447600 -1962.0996 -1962.0996 -0.00059836926 0.061031298 0.013337947 -0.076164353 -1962.0996 0 447700 -1962.0996 -1962.0996 -0.0030344245 -0.0027783981 0.045903009 -0.052227884 -1962.0996 0 447800 -1962.0996 -1962.0996 -9.2352274e-05 -9.7035861e-05 0.00073612684 -0.0009161478 -1962.0996 0 447900 -1962.0996 -1962.0996 2.800054e-07 -5.6105521e-07 9.7660355e-07 4.2446785e-07 -1962.0996 0 447935 -1962.0996 -1962.0996 -3.0960792e-08 -2.5403597e-07 7.2709782e-07 -5.6594423e-07 -1962.0996 0 Loop time of 1.5316 on 1 procs for 862 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 = -1962.09146921 -1962.09957667 -1962.09957667 Force two-norm initial, final = 5.02837 8.363e-10 Force max component initial, final = 4.79325 6.32941e-10 Final line search alpha, max atom move = 1 6.32941e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 76.03 Neigh | 0.16208 | 0.16208 | 0.16208 | 0.0 | 10.58 Comm | 0.05553 | 0.05553 | 0.05553 | 0.0 | 3.63 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.06 Other | | 0.1484 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 138 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 : 447935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447935 -1962.5173 -1962.5173 -2588.2361 839.46188 -389.287 -8214.8833 -1962.5173 0 448000 -1962.5353 -1962.5353 22.440359 66.986623 28.0238 -27.689345 -1962.5353 0 448100 -1962.5358 -1962.5358 4.064538 -17.597276 19.479492 10.311398 -1962.5358 0 448200 -1962.5358 -1962.5358 -122.82158 -130.12407 -66.132545 -172.20811 -1962.5358 0 448300 -1962.5358 -1962.5358 4.6484067 8.3594315 7.5976521 -2.0118634 -1962.5358 0 448400 -1962.5358 -1962.5358 -0.3727695 0.25382056 -0.82289527 -0.54923378 -1962.5358 0 448500 -1962.5358 -1962.5358 0.70525873 1.2780837 0.56892165 0.26877088 -1962.5358 0 448566 -1962.5358 -1962.5358 0.52780546 1.0027297 0.34660831 0.23407838 -1962.5358 0 Loop time of 1.20488 on 1 procs for 631 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 = -1962.51734459 -1962.5357714 -1962.5357714 Force two-norm initial, final = 7.49684 0.00111327 Force max component initial, final = 7.15099 0.00087267 Final line search alpha, max atom move = 1 0.00087267 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8591 | 0.8591 | 0.8591 | 0.0 | 71.30 Neigh | 0.20242 | 0.20242 | 0.20242 | 0.0 | 16.80 Comm | 0.044387 | 0.044387 | 0.044387 | 0.0 | 3.68 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.05 Other | | 0.0982 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 448566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448566 -1963.0923 -1963.0923 -3473.249 974.1657 -549.06479 -10844.848 -1963.0923 0 448600 -1963.1227 -1963.1227 -494.08434 -1184.9195 -608.62756 311.2941 -1963.1227 0 448700 -1963.125 -1963.125 -96.910334 -102.11611 121.52028 -310.13516 -1963.125 0 448800 -1963.1251 -1963.1251 18.641406 -37.186967 87.245102 5.8660822 -1963.1251 0 448900 -1963.1251 -1963.1251 -1.8275153 -2.6690841 -3.3181413 0.50467943 -1963.1251 0 449000 -1963.1251 -1963.1251 -1.0730801 0.29415761 -1.1205652 -2.3928328 -1963.1251 0 449100 -1963.1251 -1963.1251 0.013708893 0.16385152 0.14719955 -0.26992439 -1963.1251 0 449200 -1963.1251 -1963.1251 -0.0008500237 -0.0011221249 -0.002202254 0.00077430782 -1963.1251 0 449300 -1963.1251 -1963.1251 0.0007940278 0.00057628498 0.00064864459 0.0011571538 -1963.1251 0 449400 -1963.1251 -1963.1251 -9.4298807e-08 2.0408412e-07 -5.9825824e-08 -4.2715471e-07 -1963.1251 0 449406 -1963.1251 -1963.1251 -1.275862e-08 -4.0995847e-08 -3.3628402e-09 6.0828273e-09 -1963.1251 0 Loop time of 1.4639 on 1 procs for 840 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 = -1963.09225841 -1963.1250631 -1963.1250631 Force two-norm initial, final = 9.88986 4.9941e-11 Force max component initial, final = 9.4384 3.56684e-11 Final line search alpha, max atom move = 1 3.56684e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 73.73 Neigh | 0.18688 | 0.18688 | 0.18688 | 0.0 | 12.77 Comm | 0.070094 | 0.070094 | 0.070094 | 0.0 | 4.79 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.1265 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 449406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449406 -1963.8192 -1963.8192 -4334.9822 1155.727 -734.43458 -13426.239 -1963.8192 0 449500 -1963.8698 -1963.8698 113.9179 -21.678414 -42.9036 406.33572 -1963.8698 0 449600 -1963.8701 -1963.8701 -22.520578 -21.869565 -2.2236007 -43.468569 -1963.8701 0 449700 -1963.8702 -1963.8702 0.36466519 2.5717364 1.2109975 -2.6887383 -1963.8702 0 449800 -1963.8702 -1963.8702 0.03756619 0.015127211 0.10307541 -0.0055040452 -1963.8702 0 449900 -1963.8702 -1963.8702 0.00065321133 0.0016694429 0.0013543192 -0.0010641281 -1963.8702 0 450000 -1963.8702 -1963.8702 1.4365971e-05 3.7291327e-05 1.6546438e-05 -1.0739852e-05 -1963.8702 0 450100 -1963.8702 -1963.8702 1.8298798e-07 3.1976163e-07 -7.6936293e-09 2.3689595e-07 -1963.8702 0 450118 -1963.8702 -1963.8702 -4.2469676e-08 2.2915501e-07 -4.1578702e-07 5.9222973e-08 -1963.8702 0 Loop time of 1.70836 on 1 procs for 712 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 = -1963.81916462 -1963.87015798 -1963.87015798 Force two-norm initial, final = 12.2409 5.67234e-10 Force max component initial, final = 11.6818 3.61654e-10 Final line search alpha, max atom move = 1 3.61654e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 69.35 Neigh | 0.29067 | 0.29067 | 0.29067 | 0.0 | 17.01 Comm | 0.064133 | 0.064133 | 0.064133 | 0.0 | 3.75 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.05 Other | | 0.1679 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 212 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 : 450118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450118 -1964.699 -1964.699 -5117.4779 1192.7025 -854.06765 -15691.068 -1964.699 0 450200 -1964.7702 -1964.7702 197.42864 -181.31982 363.08468 410.52105 -1964.7702 0 450300 -1964.7709 -1964.7709 -30.953623 16.135356 -27.433892 -81.562334 -1964.7709 0 450400 -1964.7709 -1964.7709 -25.761237 -42.004838 -8.5641904 -26.714682 -1964.7709 0 450500 -1964.7709 -1964.7709 1.1343534 1.428469 -1.6929152 3.6675063 -1964.7709 0 450600 -1964.7709 -1964.7709 -0.0029273647 0.095474088 0.028646553 -0.13290274 -1964.7709 0 450623 -1964.7709 -1964.7709 0.07048483 0.036665342 0.34909387 -0.17430473 -1964.7709 0 Loop time of 1.4973 on 1 procs for 505 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 = -1964.69897523 -1964.77091727 -1964.77091727 Force two-norm initial, final = 14.3048 0.000352225 Force max component initial, final = 13.6477 0.000303524 Final line search alpha, max atom move = 1 0.000303524 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94619 | 0.94619 | 0.94619 | 0.0 | 63.19 Neigh | 0.35255 | 0.35255 | 0.35255 | 0.0 | 23.55 Comm | 0.046616 | 0.046616 | 0.046616 | 0.0 | 3.11 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.04 Other | | 0.1513 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 Neighbor list builds = 240 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 : 450623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450623 -1965.7244 -1965.7244 -5797.4408 1231.6432 -935.67753 -17688.288 -1965.7244 0 450700 -1965.816 -1965.816 1094.944 802.30979 1423.2575 1059.2646 -1965.816 0 450800 -1965.8175 -1965.8175 1.7059397 11.549004 -7.7765224 1.3453378 -1965.8175 0 450900 -1965.8175 -1965.8175 19.080746 20.582089 0.16509262 36.495058 -1965.8175 0 451000 -1965.8175 -1965.8175 -2.8272119 -4.8962382 -3.7230116 0.13761406 -1965.8175 0 451100 -1965.8175 -1965.8175 0.025878553 -0.61234155 -0.92401039 1.6139876 -1965.8175 0 451200 -1965.8175 -1965.8175 -0.12076451 -0.53079662 0.14331119 0.025191879 -1965.8175 0 451300 -1965.8175 -1965.8175 -0.003963931 0.060133293 0.038052169 -0.11007725 -1965.8175 0 451400 -1965.8175 -1965.8175 -0.0049198932 -0.0093217767 -0.0084433657 0.0030054627 -1965.8175 0 451500 -1965.8175 -1965.8175 3.2962998e-05 3.2234294e-05 4.0328081e-05 2.6326618e-05 -1965.8175 0 451600 -1965.8175 -1965.8175 3.1247322e-07 2.0301681e-07 1.9904197e-07 5.3536088e-07 -1965.8175 0 451612 -1965.8175 -1965.8175 -3.5581592e-08 4.9738246e-09 -1.613729e-07 4.9654301e-08 -1965.8175 0 Loop time of 1.972 on 1 procs for 989 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 = -1965.72442045 -1965.8175235 -1965.8175235 Force two-norm initial, final = 16.1249 1.90062e-10 Force max component initial, final = 15.3786 1.40246e-10 Final line search alpha, max atom move = 1 1.40246e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3857 | 1.3857 | 1.3857 | 0.0 | 70.27 Neigh | 0.28654 | 0.28654 | 0.28654 | 0.0 | 14.53 Comm | 0.07987 | 0.07987 | 0.07987 | 0.0 | 4.05 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.05 Other | | 0.2186 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 451612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451612 -1966.8725 -1966.8725 -6297.1191 1164.1877 -927.99196 -19127.553 -1966.8725 0 451700 -1966.9825 -1966.9825 -383.3996 -546.07991 66.412053 -670.53094 -1966.9825 0 451800 -1966.9837 -1966.9837 2.9785606 -145.49452 146.29843 8.1317721 -1966.9837 0 451900 -1966.9837 -1966.9837 30.559067 15.164234 50.895581 25.617386 -1966.9837 0 452000 -1966.9837 -1966.9837 -14.320074 -34.540916 10.553294 -18.9726 -1966.9837 0 452100 -1966.9837 -1966.9837 -4.7323359 -8.5730094 -1.6687376 -3.9552606 -1966.9837 0 452200 -1966.9837 -1966.9837 0.85232781 0.87469305 0.4768489 1.2054415 -1966.9837 0 452300 -1966.9837 -1966.9837 -0.0026368349 0.13317619 -0.16223774 0.021151046 -1966.9837 0 452400 -1966.9837 -1966.9837 -0.04032037 -0.03110643 -0.04687037 -0.042984311 -1966.9837 0 452500 -1966.9837 -1966.9837 -7.9058453e-06 -1.0369251e-05 -4.6509811e-05 3.3161527e-05 -1966.9837 0 452600 -1966.9837 -1966.9837 -4.525612e-07 -1.7287594e-06 1.2971847e-06 -9.2610894e-07 -1966.9837 0 452686 -1966.9837 -1966.9837 1.5678039e-08 1.767433e-08 9.2902258e-08 -6.3542471e-08 -1966.9837 0 Loop time of 2.02891 on 1 procs for 1074 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 = -1966.87253987 -1966.98372607 -1966.98372607 Force two-norm initial, final = 17.4334 1.58214e-10 Force max component initial, final = 16.6225 8.07013e-11 Final line search alpha, max atom move = 1 8.07013e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4854 | 1.4854 | 1.4854 | 0.0 | 73.21 Neigh | 0.2826 | 0.2826 | 0.2826 | 0.0 | 13.93 Comm | 0.074239 | 0.074239 | 0.074239 | 0.0 | 3.66 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.06 Other | | 0.1852 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 252 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452686 -1968.0934 -1968.0934 -6469.5837 953.23553 -835.22953 -19526.757 -1968.0934 0 452700 -1968.189 -1968.189 907.65015 3378.0405 1532.3244 -2187.4145 -1968.189 0 452800 -1968.2119 -1968.2119 -2.2133823 -260.84383 68.174836 186.02885 -1968.2119 0 452900 -1968.2125 -1968.2125 -32.877313 -77.439843 -66.933238 45.741141 -1968.2125 0 453000 -1968.2126 -1968.2126 4.0637255 -5.5098713 17.343226 0.35782185 -1968.2126 0 453100 -1968.2126 -1968.2126 0.0089929949 6.5163959 -8.6577075 2.1682907 -1968.2126 0 453200 -1968.2126 -1968.2126 2.0530979 0.8042196 3.2383226 2.1167514 -1968.2126 0 453300 -1968.2126 -1968.2126 -0.15586249 -2.0520176 -1.1256325 2.7100626 -1968.2126 0 453400 -1968.2126 -1968.2126 0.0078832068 0.031226847 0.10656593 -0.11414315 -1968.2126 0 453500 -1968.2126 -1968.2126 0.0016562375 0.0022548104 0.001771278 0.00094262409 -1968.2126 0 453600 -1968.2126 -1968.2126 3.4543648e-06 5.404089e-06 3.5734359e-06 1.3855694e-06 -1968.2126 0 453700 -1968.2126 -1968.2126 6.7104114e-08 4.7591906e-07 -1.2815914e-07 -1.4644758e-07 -1968.2126 0 453723 -1968.2126 -1968.2126 -1.9317435e-09 2.9688091e-08 -2.0513776e-08 -1.4969546e-08 -1968.2126 0 Loop time of 1.93995 on 1 procs for 1037 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 = -1968.09338143 -1968.21257401 -1968.21257401 Force two-norm initial, final = 17.8035 5.3467e-11 Force max component initial, final = 16.9613 2.5772e-11 Final line search alpha, max atom move = 1 2.5772e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4111 | 1.4111 | 1.4111 | 0.0 | 72.74 Neigh | 0.28532 | 0.28532 | 0.28532 | 0.0 | 14.71 Comm | 0.072345 | 0.072345 | 0.072345 | 0.0 | 3.73 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.06 Other | | 0.1697 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 262 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 : 453723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453723 -1969.2951 -1969.2951 -6216.7344 517.37405 -575.29148 -18592.286 -1969.2951 0 453800 -1969.4024 -1969.4024 -1189.323 -464.1867 -2359.3917 -744.39073 -1969.4024 0 453900 -1969.4044 -1969.4044 -49.026935 172.52396 0.31421674 -319.91898 -1969.4044 0 454000 -1969.4045 -1969.4045 19.557379 -13.691497 -80.77278 153.13641 -1969.4045 0 454100 -1969.4045 -1969.4045 1.1979319 1.2122212 1.3108352 1.0707393 -1969.4045 0 454200 -1969.4045 -1969.4045 -0.44397924 -0.59219203 -2.5573024 1.8175567 -1969.4045 0 454300 -1969.4045 -1969.4045 0.0030282403 0.0029338601 0.002749835 0.0034010258 -1969.4045 0 454400 -1969.4045 -1969.4045 1.5997074e-05 -2.2634965e-07 1.3784599e-05 3.4432974e-05 -1969.4045 0 454500 -1969.4045 -1969.4045 5.2656229e-07 1.246855e-06 3.5566983e-06 -3.2238664e-06 -1969.4045 0 454521 -1969.4045 -1969.4045 6.1267461e-07 -1.2218329e-07 6.18214e-07 1.3419931e-06 -1969.4045 0 Loop time of 1.82377 on 1 procs for 798 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 = -1969.29509629 -1969.4044807 -1969.4044807 Force two-norm initial, final = 16.9446 1.28925e-09 Force max component initial, final = 16.1418 1.16521e-09 Final line search alpha, max atom move = 1 1.16521e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3746 | 1.3746 | 1.3746 | 0.0 | 75.37 Neigh | 0.1992 | 0.1992 | 0.1992 | 0.0 | 10.92 Comm | 0.070071 | 0.070071 | 0.070071 | 0.0 | 3.84 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.04 Other | | 0.1789 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 454521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454521 -1970.333 -1970.333 -5359.2153 -111.81455 -215.07181 -15750.759 -1970.333 0 454600 -1970.4087 -1970.4087 5.5434434 -12.888513 158.37224 -128.85339 -1970.4087 0 454700 -1970.4102 -1970.4102 9.9751354 15.537618 12.391128 1.9966602 -1970.4102 0 454800 -1970.4102 -1970.4102 -6.1136816 -20.051041 -9.4223393 11.132335 -1970.4102 0 454900 -1970.4102 -1970.4102 2.9302218 3.4745884 2.4844147 2.8316624 -1970.4102 0 455000 -1970.4102 -1970.4102 -6.3762198 -2.0597981 -11.583967 -5.484894 -1970.4102 0 455100 -1970.4102 -1970.4102 -0.0075916308 -0.045145556 -0.058493411 0.080864075 -1970.4102 0 455200 -1970.4102 -1970.4102 0.029485989 0.020758732 0.026490051 0.041209185 -1970.4102 0 455300 -1970.4102 -1970.4102 2.0656531e-06 -3.4511906e-05 3.5377534e-05 5.3313319e-06 -1970.4102 0 455371 -1970.4102 -1970.4102 2.0689394e-08 3.9365964e-08 5.7618741e-08 -3.4916524e-08 -1970.4102 0 Loop time of 1.75941 on 1 procs for 850 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 = -1970.33298072 -1970.41020114 -1970.41020114 Force two-norm initial, final = 14.3431 1.57805e-10 Force max component initial, final = 13.6687 4.99858e-11 Final line search alpha, max atom move = 1 4.99858e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2876 | 1.2876 | 1.2876 | 0.0 | 73.18 Neigh | 0.23107 | 0.23107 | 0.23107 | 0.0 | 13.13 Comm | 0.074874 | 0.074874 | 0.074874 | 0.0 | 4.26 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.05 Other | | 0.1648 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 455371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455371 -1971.0228 -1971.0228 -3483.7812 -694.77272 341.1337 -10097.705 -1971.0228 0 455400 -1971.0521 -1971.0521 132.16312 82.294372 130.36219 183.83281 -1971.0521 0 455500 -1971.0543 -1971.0543 -51.23922 -181.85411 50.284458 -22.148008 -1971.0543 0 455600 -1971.0544 -1971.0544 -20.002981 -22.629576 -46.546276 9.1669091 -1971.0544 0 455700 -1971.0544 -1971.0544 6.588222 5.3504827 5.9690673 8.445116 -1971.0544 0 455800 -1971.0544 -1971.0544 -0.0014662847 -0.0064101276 0.0085059096 -0.006494636 -1971.0544 0 455900 -1971.0544 -1971.0544 -0.0010642542 -0.0010744741 -0.0029197948 0.00080150639 -1971.0544 0 456000 -1971.0544 -1971.0544 -1.6629904e-06 -2.7071948e-06 1.4434071e-06 -3.7251834e-06 -1971.0544 0 456045 -1971.0544 -1971.0544 4.9804659e-06 1.2436106e-06 7.8405678e-06 5.8572193e-06 -1971.0544 0 Loop time of 1.4618 on 1 procs for 674 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.02283199 -1971.05435467 -1971.05435467 Force two-norm initial, final = 9.23122 8.63869e-09 Force max component initial, final = 8.75977 6.80016e-09 Final line search alpha, max atom move = 1 6.80016e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0444 | 1.0444 | 1.0444 | 0.0 | 71.45 Neigh | 0.22833 | 0.22833 | 0.22833 | 0.0 | 15.62 Comm | 0.053524 | 0.053524 | 0.053524 | 0.0 | 3.66 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.1346 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 456045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456045 -1971.2045 -1971.2045 -893.84598 -1405.687 1127.566 -2403.4169 -1971.2045 0 456100 -1971.2062 -1971.2062 22.659576 24.2459 24.935094 18.797733 -1971.2062 0 456200 -1971.2063 -1971.2063 -2.6643259 -2.039786 -8.1378519 2.1846601 -1971.2063 0 456300 -1971.2063 -1971.2063 -2.3174613 -0.96748008 0.29766516 -6.2825691 -1971.2063 0 456400 -1971.2063 -1971.2063 -0.38821179 -0.34514461 -0.47273629 -0.34675447 -1971.2063 0 456500 -1971.2063 -1971.2063 -0.00031899632 -0.0045600616 0.0030095132 0.00059355946 -1971.2063 0 456600 -1971.2063 -1971.2063 -6.8371045e-07 -3.1467838e-06 2.2808244e-06 -1.185172e-06 -1971.2063 0 456700 -1971.2063 -1971.2063 6.9837365e-07 6.68219e-07 4.7115815e-07 9.5574378e-07 -1971.2063 0 456724 -1971.2063 -1971.2063 2.1939593e-08 1.1197773e-08 5.3287014e-08 1.3339925e-09 -1971.2063 0 Loop time of 1.32109 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 = -1971.20448791 -1971.20625161 -1971.20625161 Force two-norm initial, final = 2.69277 8.84495e-11 Force max component initial, final = 2.0845 4.62115e-11 Final line search alpha, max atom move = 1 4.62115e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 75.83 Neigh | 0.13084 | 0.13084 | 0.13084 | 0.0 | 9.90 Comm | 0.051032 | 0.051032 | 0.051032 | 0.0 | 3.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.06 Other | | 0.1364 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456724 -1970.8491 -1970.8491 1881.2899 -2144.1196 1968.3018 5819.6875 -1970.8491 0 456800 -1970.8589 -1970.8589 33.593207 -166.29822 341.89194 -74.814097 -1970.8589 0 456900 -1970.8591 -1970.8591 23.082815 -23.692905 57.098495 35.842853 -1970.8591 0 457000 -1970.8591 -1970.8591 -3.9660346 -5.9659574 -4.3026056 -1.6295407 -1970.8591 0 457027 -1970.8591 -1970.8591 0.087859271 0.83653656 -0.11817207 -0.45478667 -1970.8591 0 Loop time of 0.695959 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.84906111 -1970.85907121 -1970.85907121 Force two-norm initial, final = 5.88477 0.00101334 Force max component initial, final = 5.04719 0.000725668 Final line search alpha, max atom move = 1 0.000725668 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44937 | 0.44937 | 0.44937 | 0.0 | 64.57 Neigh | 0.15557 | 0.15557 | 0.15557 | 0.0 | 22.35 Comm | 0.028941 | 0.028941 | 0.028941 | 0.0 | 4.16 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.05 Other | | 0.06161 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 457027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457027 -1970.0856 -1970.0856 4326.4805 -2280.6781 2437.2962 12822.823 -1970.0856 0 457100 -1970.1294 -1970.1294 15.506143 13.254011 -57.412828 90.677244 -1970.1294 0 457200 -1970.1301 -1970.1301 125.23628 180.07456 -3.3198137 198.9541 -1970.1301 0 457300 -1970.1301 -1970.1301 -2.5539955 -1.4403285 -7.7958205 1.5741626 -1970.1301 0 457400 -1970.1301 -1970.1301 -3.7222126 -1.7968122 -7.1650447 -2.2047808 -1970.1301 0 457500 -1970.1301 -1970.1301 -1.4648054 -0.87960214 -3.4554907 -0.059323463 -1970.1301 0 457600 -1970.1301 -1970.1301 -0.37584027 -0.54076979 -0.31309858 -0.27365245 -1970.1301 0 457700 -1970.1301 -1970.1301 0.50476222 0.39579839 0.27877492 0.83971333 -1970.1301 0 457800 -1970.1301 -1970.1301 0.17151149 0.28083513 0.071430492 0.16226884 -1970.1301 0 457900 -1970.1301 -1970.1301 0.020804096 -0.020512656 0.043414524 0.039510419 -1970.1301 0 458000 -1970.1301 -1970.1301 0.035240361 0.013196082 0.057047982 0.03547702 -1970.1301 0 458014 -1970.1301 -1970.1301 -0.020707943 -0.054597943 0.0056762393 -0.013202125 -1970.1301 0 Loop time of 2.14796 on 1 procs for 987 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 = -1970.08557788 -1970.13014984 -1970.13014984 Force two-norm initial, final = 12.0461 5.12555e-05 Force max component initial, final = 11.122 4.73756e-05 Final line search alpha, max atom move = 1 4.73756e-05 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.632 | 1.632 | 1.632 | 0.0 | 75.98 Neigh | 0.22147 | 0.22147 | 0.22147 | 0.0 | 10.31 Comm | 0.079792 | 0.079792 | 0.079792 | 0.0 | 3.71 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.06 Other | | 0.2131 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458014 -1969.1148 -1969.1148 5746.0993 -2534.8423 2662.5595 17110.581 -1969.1148 0 458100 -1969.1891 -1969.1891 -30.187546 6.8444358 -136.10068 38.693603 -1969.1891 0 458200 -1969.1903 -1969.1903 23.221739 17.338305 -93.535025 145.86194 -1969.1903 0 458300 -1969.1903 -1969.1903 -8.5491812 -12.475401 -7.2824021 -5.8897408 -1969.1903 0 458400 -1969.1903 -1969.1903 3.3458928 3.4972118 2.2362393 4.3042272 -1969.1903 0 458500 -1969.1903 -1969.1903 0.95512936 2.2908071 0.078881554 0.49569945 -1969.1903 0 458600 -1969.1903 -1969.1903 0.050243736 -0.02856674 0.12499066 0.05430729 -1969.1903 0 458630 -1969.1903 -1969.1903 0.15539013 -0.023383407 0.26540329 0.22415051 -1969.1903 0 Loop time of 1.39239 on 1 procs for 616 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 = -1969.11475762 -1969.19033228 -1969.19033228 Force two-norm initial, final = 15.9106 0.000322813 Force max component initial, final = 14.8448 0.000230317 Final line search alpha, max atom move = 1 0.000230317 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96654 | 0.96654 | 0.96654 | 0.0 | 69.42 Neigh | 0.22906 | 0.22906 | 0.22906 | 0.0 | 16.45 Comm | 0.066653 | 0.066653 | 0.066653 | 0.0 | 4.79 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.1292 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 Neighbor list builds = 169 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 : 458630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458630 -1968.4831 -1968.4831 4154.9193 905.71664 -430.62636 11989.668 -1968.4831 0 458700 -1968.52 -1968.52 -88.064633 -48.700212 -2.5438297 -212.94986 -1968.52 0 458800 -1968.5207 -1968.5207 27.899066 133.77458 -1.5098783 -48.567503 -1968.5207 0 458900 -1968.5207 -1968.5207 -2.8831267 -2.2573522 -5.227905 -1.1641228 -1968.5207 0 459000 -1968.5207 -1968.5207 -0.12849742 -0.35794265 0.25225884 -0.27980843 -1968.5207 0 459100 -1968.5207 -1968.5207 -0.42491029 -0.24972378 0.023914751 -1.0489218 -1968.5207 0 459104 -1968.5207 -1968.5207 0.0072573597 -0.1344459 -0.087559726 0.2437777 -1968.5207 0 Loop time of 1.4028 on 1 procs for 474 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 = -1968.48312728 -1968.52073189 -1968.52073189 Force two-norm initial, final = 10.9542 0.000480565 Force max component initial, final = 10.4055 0.000211562 Final line search alpha, max atom move = 1 0.000211562 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95884 | 0.95884 | 0.95884 | 0.0 | 68.35 Neigh | 0.30117 | 0.30117 | 0.30117 | 0.0 | 21.47 Comm | 0.044874 | 0.044874 | 0.044874 | 0.0 | 3.20 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.04 Other | | 0.09721 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 459104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459104 -1967.3829 -1967.3829 6478.4683 -2365.8326 2251.3365 19549.901 -1967.3829 0 459200 -1967.4774 -1967.4774 -74.313555 -403.58387 -14.538115 195.18132 -1967.4774 0 459300 -1967.4784 -1967.4784 -233.61644 -189.37503 -338.6382 -172.8361 -1967.4784 0 459400 -1967.4785 -1967.4785 2.6218334 4.1843799 5.5675776 -1.8864574 -1967.4785 0 459500 -1967.4785 -1967.4785 -0.094065261 0.45061791 -0.65943067 -0.07338302 -1967.4785 0 459600 -1967.4785 -1967.4785 -0.078223293 -0.24223913 -0.15083512 0.15840438 -1967.4785 0 459700 -1967.4785 -1967.4785 -0.0065149819 -0.055785233 0.057588682 -0.021348394 -1967.4785 0 459800 -1967.4785 -1967.4785 -0.0014732261 -0.004073868 0.0065467328 -0.0068925431 -1967.4785 0 459900 -1967.4785 -1967.4785 3.1604649e-07 1.8785988e-06 3.270047e-06 -4.2005063e-06 -1967.4785 0 460000 -1967.4785 -1967.4785 2.2312708e-07 4.5473015e-08 -9.0444851e-07 1.5283567e-06 -1967.4785 0 460100 -1967.4785 -1967.4785 -9.6454006e-07 -1.3194552e-06 -7.8518008e-07 -7.8898488e-07 -1967.4785 0 460200 -1967.4785 -1967.4785 3.068798e-07 6.0458537e-07 6.2291562e-08 2.5376247e-07 -1967.4785 0 460238 -1967.4785 -1967.4785 -2.7143757e-07 -1.9634165e-07 -3.7531882e-07 -2.4265225e-07 -1967.4785 0 Loop time of 2.69412 on 1 procs for 1134 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 = -1967.3829081 -1967.47847802 -1967.47847802 Force two-norm initial, final = 18.0298 4.26247e-10 Force max component initial, final = 16.9712 3.2592e-10 Final line search alpha, max atom move = 1 3.2592e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0331 | 2.0331 | 2.0331 | 0.0 | 75.47 Neigh | 0.31888 | 0.31888 | 0.31888 | 0.0 | 11.84 Comm | 0.099004 | 0.099004 | 0.099004 | 0.0 | 3.67 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.05 Other | | 0.2414 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 242 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 : 460238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460238 -1966.4225 -1966.4225 6300.4269 -1994.7613 2042.1943 18853.848 -1966.4225 0 460300 -1966.5065 -1966.5065 -1087.6201 -1326.3713 -2122.5672 186.07834 -1966.5065 0 460400 -1966.5082 -1966.5082 -149.42264 -195.25575 -107.68396 -145.32821 -1966.5082 0 460500 -1966.5083 -1966.5083 2.7374955 4.1606451 3.1983356 0.85350591 -1966.5083 0 460600 -1966.5083 -1966.5083 -4.3797938 5.8402261 -15.582318 -3.3972897 -1966.5083 0 460700 -1966.5083 -1966.5083 -2.5355386 -0.32951579 3.1924 -10.4695 -1966.5083 0 460731 -1966.5083 -1966.5083 0.64205307 0.46454205 0.23569943 1.2259177 -1966.5083 0 Loop time of 1.01133 on 1 procs for 493 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 = -1966.4225392 -1966.5082689 -1966.5082689 Force two-norm initial, final = 17.3135 0.0011712 Force max component initial, final = 16.3735 0.0010646 Final line search alpha, max atom move = 1 0.0010646 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67457 | 0.67457 | 0.67457 | 0.0 | 66.70 Neigh | 0.21673 | 0.21673 | 0.21673 | 0.0 | 21.43 Comm | 0.040359 | 0.040359 | 0.040359 | 0.0 | 3.99 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.05 Other | | 0.07902 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 460731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460731 -1965.5913 -1965.5913 5421.8212 -1914.6992 1738.2667 16441.896 -1965.5913 0 460800 -1965.6558 -1965.6558 -264.71591 -540.89711 242.46547 -495.71608 -1965.6558 0 460900 -1965.6576 -1965.6576 0.59864032 -15.01462 -16.464212 33.274752 -1965.6576 0 461000 -1965.6577 -1965.6577 12.805192 18.575483 9.6299223 10.210172 -1965.6577 0 461100 -1965.6577 -1965.6577 1.1812248 1.0781299 -3.6511687 6.1167132 -1965.6577 0 461200 -1965.6577 -1965.6577 2.0856219 2.7226588 1.5556343 1.9785726 -1965.6577 0 461300 -1965.6577 -1965.6577 0.15439337 0.24120272 0.094583074 0.1273943 -1965.6577 0 461400 -1965.6577 -1965.6577 0.037625635 0.062939893 0.021974888 0.027962123 -1965.6577 0 461500 -1965.6577 -1965.6577 0.00021667607 -0.0014928701 0.0016229684 0.00051992983 -1965.6577 0 461600 -1965.6577 -1965.6577 5.720579e-05 5.1890174e-05 8.3036271e-05 3.6690924e-05 -1965.6577 0 461678 -1965.6577 -1965.6577 -1.2265274e-08 4.3536399e-08 1.1074329e-07 -1.9107551e-07 -1965.6577 0 Loop time of 1.72905 on 1 procs for 947 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 = -1965.59133562 -1965.65773963 -1965.65773963 Force two-norm initial, final = 15.1194 1.97677e-10 Force max component initial, final = 14.2845 1.65999e-10 Final line search alpha, max atom move = 1 1.65999e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 71.42 Neigh | 0.26954 | 0.26954 | 0.26954 | 0.0 | 15.59 Comm | 0.068379 | 0.068379 | 0.068379 | 0.0 | 3.95 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.06 Other | | 0.155 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 249 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 : 461678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461678 -1964.9051 -1964.9051 4536.0082 -1549.7011 1406.7657 13750.96 -1964.9051 0 461700 -1964.9464 -1964.9464 -357.26239 -699.15298 -194.03537 -178.59882 -1964.9464 0 461800 -1964.9516 -1964.9516 -34.994611 43.77923 10.355994 -159.11906 -1964.9516 0 461900 -1964.9516 -1964.9516 -15.636899 -56.181941 13.238944 -3.9677006 -1964.9516 0 462000 -1964.9516 -1964.9516 -0.27543944 3.7418732 0.92815224 -5.4963437 -1964.9516 0 462100 -1964.9516 -1964.9516 2.241556 2.2444435 2.1387018 2.3415228 -1964.9516 0 462200 -1964.9516 -1964.9516 1.704495 0.50342679 0.79079457 3.8192635 -1964.9516 0 462300 -1964.9516 -1964.9516 1.0952972 2.016203 0.81742734 0.45226121 -1964.9516 0 462400 -1964.9516 -1964.9516 -0.0011841356 -0.017184375 -0.011605733 0.025237701 -1964.9516 0 462500 -1964.9516 -1964.9516 0.0089507915 -0.0024855032 0.05113404 -0.021796162 -1964.9516 0 462600 -1964.9516 -1964.9516 0.010840015 0.013755661 0.0099319085 0.0088324769 -1964.9516 0 462700 -1964.9516 -1964.9516 0.00032813495 0.0010037269 0.00061641737 -0.00063573944 -1964.9516 0 462800 -1964.9516 -1964.9516 -3.41606e-06 -3.2596676e-06 -9.1433651e-06 2.1548526e-06 -1964.9516 0 462900 -1964.9516 -1964.9516 -5.8615497e-07 -1.201903e-06 -2.1001088e-07 -3.46551e-07 -1964.9516 0 462960 -1964.9516 -1964.9516 -3.3374062e-07 -5.3057695e-07 1.7068796e-08 -4.877137e-07 -1964.9516 0 Loop time of 2.16239 on 1 procs for 1282 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 = -1964.90505685 -1964.95164812 -1964.95164812 Force two-norm initial, final = 12.6291 6.39038e-10 Force max component initial, final = 11.9508 4.6128e-10 Final line search alpha, max atom move = 1 4.6128e-10 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6618 | 1.6618 | 1.6618 | 0.0 | 76.85 Neigh | 0.21727 | 0.21727 | 0.21727 | 0.0 | 10.05 Comm | 0.079987 | 0.079987 | 0.079987 | 0.0 | 3.70 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.06 Other | | 0.2018 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 462960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462960 -1964.3703 -1964.3703 3506.9205 -1305.3565 1077.7915 10748.326 -1964.3703 0 463000 -1964.3975 -1964.3975 -425.48039 -1515.2655 74.641339 164.18304 -1964.3975 0 463100 -1964.3991 -1964.3991 -6.8577454 -18.766144 -3.3295011 1.5224094 -1964.3991 0 463200 -1964.3991 -1964.3991 1.095656 -5.3702449 4.2650039 4.3922088 -1964.3991 0 463300 -1964.3991 -1964.3991 -2.2991234 -0.9636587 -2.3692367 -3.5644749 -1964.3991 0 463400 -1964.3991 -1964.3991 0.65867235 1.2274626 0.54937096 0.19918353 -1964.3991 0 463500 -1964.3991 -1964.3991 -0.40084553 0.084426948 -1.6221331 0.33516952 -1964.3991 0 463600 -1964.3991 -1964.3991 0.026343836 0.00042395939 0.14016813 -0.061560578 -1964.3991 0 463700 -1964.3991 -1964.3991 0.00161674 0.0042672515 0.014255894 -0.013672925 -1964.3991 0 463733 -1964.3991 -1964.3991 0.061261916 -0.0017824667 0.11225611 0.073312101 -1964.3991 0 Loop time of 1.27704 on 1 procs for 773 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 = -1964.37033406 -1964.39910514 -1964.39910514 Force two-norm initial, final = 9.87616 0.000116829 Force max component initial, final = 9.3441 9.76116e-05 Final line search alpha, max atom move = 1 9.76116e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98188 | 0.98188 | 0.98188 | 0.0 | 76.89 Neigh | 0.12799 | 0.12799 | 0.12799 | 0.0 | 10.02 Comm | 0.047988 | 0.047988 | 0.047988 | 0.0 | 3.76 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.1182 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 463733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463733 -1963.988 -1963.988 2572.0684 -1010.4995 807.75658 7918.9481 -1963.988 0 463800 -1964.0027 -1964.0027 -20.663225 -285.11525 226.55059 -3.4250122 -1964.0027 0 463900 -1964.0031 -1964.0031 1.5022146 6.502144 -2.1038569 0.10835678 -1964.0031 0 464000 -1964.0031 -1964.0031 -4.30608 -4.8661539 -2.2714962 -5.7805899 -1964.0031 0 464100 -1964.0031 -1964.0031 -1.9443031 -1.1489743 -1.0923973 -3.5915378 -1964.0031 0 464200 -1964.0031 -1964.0031 0.40794032 0.142038 0.96640897 0.11537399 -1964.0031 0 464300 -1964.0031 -1964.0031 0.56565393 1.1804858 -0.061131058 0.57760702 -1964.0031 0 464400 -1964.0031 -1964.0031 0.17128314 0.14738979 0.15498755 0.21147207 -1964.0031 0 464500 -1964.0031 -1964.0031 0.045328901 -0.04114167 0.090415665 0.086712708 -1964.0031 0 464554 -1964.0031 -1964.0031 -0.0013005116 -0.0014718624 -0.0012250925 -0.0012045799 -1964.0031 0 Loop time of 2.07663 on 1 procs for 821 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 = -1963.98797859 -1964.00311011 -1964.00311011 Force two-norm initial, final = 7.26391 2.7323e-06 Force max component initial, final = 6.88603 1.28014e-06 Final line search alpha, max atom move = 1 1.28014e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5722 | 1.5722 | 1.5722 | 0.0 | 75.71 Neigh | 0.18997 | 0.18997 | 0.18997 | 0.0 | 9.15 Comm | 0.072294 | 0.072294 | 0.072294 | 0.0 | 3.48 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.04 Other | | 0.2411 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 139 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 : 464554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464554 -1963.7589 -1963.7589 1533.18 -491.59143 454.58789 4636.5437 -1963.7589 0 464600 -1963.7641 -1963.7641 253.79002 327.36021 101.36442 332.64543 -1963.7641 0 464700 -1963.7644 -1963.7644 -37.680117 -163.84041 -2.2308538 53.030908 -1963.7644 0 464800 -1963.7644 -1963.7644 -2.7301337 -2.0448482 -1.7498542 -4.3956986 -1963.7644 0 464900 -1963.7644 -1963.7644 0.80673725 0.63758985 0.18141864 1.6012032 -1963.7644 0 465000 -1963.7644 -1963.7644 -0.0015690657 0.00064131603 -0.011241117 0.0058926044 -1963.7644 0 465100 -1963.7644 -1963.7644 -0.0053611568 -0.011990444 -0.0035377313 -0.00055529558 -1963.7644 0 465200 -1963.7644 -1963.7644 -4.8710601e-05 -0.00012681592 3.2882268e-05 -5.2198155e-05 -1963.7644 0 465300 -1963.7644 -1963.7644 -1.704861e-06 -4.532619e-06 -2.7209999e-06 2.139036e-06 -1963.7644 0 465400 -1963.7644 -1963.7644 3.5026362e-07 3.9244911e-07 5.874863e-07 7.0855445e-08 -1963.7644 0 465406 -1963.7644 -1963.7644 6.9702503e-10 -3.496045e-09 2.8459631e-08 -2.287251e-08 -1963.7644 0 Loop time of 2.07806 on 1 procs for 852 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 = -1963.75894524 -1963.76442568 -1963.76442568 Force two-norm initial, final = 4.24982 6.04568e-11 Force max component initial, final = 4.0325 2.47544e-11 Final line search alpha, max atom move = 1 2.47544e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4994 | 1.4994 | 1.4994 | 0.0 | 72.15 Neigh | 0.29931 | 0.29931 | 0.29931 | 0.0 | 14.40 Comm | 0.095334 | 0.095334 | 0.095334 | 0.0 | 4.59 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.05 Other | | 0.1828 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 140 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 : 465406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465406 -1963.6806 -1963.6806 537.2205 -206.56427 196.04093 1622.1848 -1963.6806 0 465500 -1963.6813 -1963.6813 -13.99476 -30.719329 3.4492725 -14.714223 -1963.6813 0 465600 -1963.6813 -1963.6813 3.0374299 2.4619407 4.140432 2.5099169 -1963.6813 0 465700 -1963.6813 -1963.6813 -0.34723865 -0.0064080184 -0.75459012 -0.28071782 -1963.6813 0 465800 -1963.6813 -1963.6813 -0.039239966 -0.0031193526 0.012651921 -0.12725247 -1963.6813 0 465900 -1963.6813 -1963.6813 -0.0053430722 -0.0046173261 -0.0072826054 -0.0041292851 -1963.6813 0 466000 -1963.6813 -1963.6813 5.6899086e-07 2.5940296e-06 -1.1893875e-07 -7.6811832e-07 -1963.6813 0 466100 -1963.6813 -1963.6813 -1.5697868e-07 -2.0921975e-07 -1.1679842e-07 -1.4491788e-07 -1963.6813 0 466147 -1963.6813 -1963.6813 3.2804279e-09 2.2947841e-08 -2.5693122e-08 1.2586565e-08 -1963.6813 0 Loop time of 1.65567 on 1 procs for 741 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 = -1963.68058849 -1963.68126609 -1963.68126609 Force two-norm initial, final = 1.49276 3.57926e-11 Force max component initial, final = 1.411 2.23491e-11 Final line search alpha, max atom move = 1 2.23491e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 78.75 Neigh | 0.12105 | 0.12105 | 0.12105 | 0.0 | 7.31 Comm | 0.066979 | 0.066979 | 0.066979 | 0.0 | 4.05 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.05 Other | | 0.1629 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 466147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466147 -1963.7529 -1963.7529 -471.34944 147.98738 -145.80198 -1416.2337 -1963.7529 0 466200 -1963.7534 -1963.7534 -52.79594 -123.58898 -31.865937 -2.9329066 -1963.7534 0 466300 -1963.7534 -1963.7534 -2.9071554 -2.0638176 -1.7385961 -4.9190525 -1963.7534 0 466400 -1963.7534 -1963.7534 0.81029987 -1.056359 1.6780333 1.8092253 -1963.7534 0 466500 -1963.7534 -1963.7534 0.57803913 0.3897265 3.0628267 -1.7184358 -1963.7534 0 466600 -1963.7534 -1963.7534 -0.19529624 -0.18102185 -0.43802101 0.033154145 -1963.7534 0 466700 -1963.7534 -1963.7534 -0.044024266 0.093902535 -0.048624943 -0.17735039 -1963.7534 0 466800 -1963.7534 -1963.7534 -0.019336996 -0.081884028 0.021598771 0.0022742684 -1963.7534 0 466900 -1963.7534 -1963.7534 -0.10915283 -0.148241 -0.080597122 -0.098620372 -1963.7534 0 466966 -1963.7534 -1963.7534 -7.3387098e-06 -0.00027114435 0.00023673886 1.2389364e-05 -1963.7534 0 Loop time of 1.53656 on 1 procs for 819 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 = -1963.75291312 -1963.7534039 -1963.7534039 Force two-norm initial, final = 1.29306 3.29682e-07 Force max component initial, final = 1.23191 2.35846e-07 Final line search alpha, max atom move = 1 2.35846e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.192 | 1.192 | 1.192 | 0.0 | 77.58 Neigh | 0.12292 | 0.12292 | 0.12292 | 0.0 | 8.00 Comm | 0.055651 | 0.055651 | 0.055651 | 0.0 | 3.62 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.06 Other | | 0.1649 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 103 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 : 466966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466966 -1963.9765 -1963.9765 -1381.8844 573.35828 -464.89908 -4254.1125 -1963.9765 0 467000 -1963.9809 -1963.9809 -84.228105 -103.35747 -144.51901 -4.8078351 -1963.9809 0 467100 -1963.9813 -1963.9813 15.918878 2.4241739 29.09233 16.240129 -1963.9813 0 467200 -1963.9813 -1963.9813 3.7710786 -13.424929 13.292699 11.445466 -1963.9813 0 467300 -1963.9813 -1963.9813 -1.8322109 -3.0309725 -2.7930864 0.3274262 -1963.9813 0 467400 -1963.9813 -1963.9813 -0.027871872 -0.18962503 0.077898176 0.028111241 -1963.9813 0 467402 -1963.9813 -1963.9813 -0.037351034 -0.018870825 0.087561685 -0.18074396 -1963.9813 0 Loop time of 1.02473 on 1 procs for 436 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 = -1963.97654826 -1963.98132534 -1963.98132534 Force two-norm initial, final = 3.91149 0.000228403 Force max component initial, final = 3.70031 0.000157215 Final line search alpha, max atom move = 1 0.000157215 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69048 | 0.69048 | 0.69048 | 0.0 | 67.38 Neigh | 0.21205 | 0.21205 | 0.21205 | 0.0 | 20.69 Comm | 0.03711 | 0.03711 | 0.03711 | 0.0 | 3.62 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.05 Other | | 0.08444 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 467402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467402 -1964.3521 -1964.3521 -2246.1791 890.99943 -675.20127 -6954.3354 -1964.3521 0 467500 -1964.3654 -1964.3654 97.409893 185.29518 45.086217 61.848278 -1964.3654 0 467600 -1964.3655 -1964.3655 5.9992042 4.599535 4.8162208 8.5818568 -1964.3655 0 467700 -1964.3655 -1964.3655 0.12851332 -5.6533895 -0.96697349 7.005903 -1964.3655 0 467800 -1964.3655 -1964.3655 0.76921563 2.1122064 0.3078352 -0.11239475 -1964.3655 0 467900 -1964.3655 -1964.3655 -0.04518619 -0.030395318 -0.063693047 -0.041470206 -1964.3655 0 468000 -1964.3655 -1964.3655 -0.00037135158 -0.0068662136 0.0065475698 -0.0007954109 -1964.3655 0 468100 -1964.3655 -1964.3655 -0.00032437281 -0.0011904442 0.0010398212 -0.00082249543 -1964.3655 0 468200 -1964.3655 -1964.3655 -3.1157944e-06 -3.2572703e-07 -5.0955075e-06 -3.9261486e-06 -1964.3655 0 468206 -1964.3655 -1964.3655 -3.2326549e-07 -4.962693e-07 1.0702994e-07 -5.8055711e-07 -1964.3655 0 Loop time of 1.5692 on 1 procs for 804 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 = -1964.35205232 -1964.36547288 -1964.36547288 Force two-norm initial, final = 6.38943 9.63287e-10 Force max component initial, final = 6.0484 5.04931e-10 Final line search alpha, max atom move = 1 5.04931e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 75.16 Neigh | 0.17973 | 0.17973 | 0.17973 | 0.0 | 11.45 Comm | 0.055054 | 0.055054 | 0.055054 | 0.0 | 3.51 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.06 Other | | 0.154 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 468206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468206 -1964.8802 -1964.8802 -3132.7336 1141.8381 -944.30496 -9595.734 -1964.8802 0 468300 -1964.9057 -1964.9057 26.510545 80.070319 25.708884 -26.247569 -1964.9057 0 468400 -1964.906 -1964.906 22.657017 0.13955937 47.232202 20.599291 -1964.906 0 468500 -1964.906 -1964.906 -9.9616495 -4.1345498 -10.779881 -14.970518 -1964.906 0 468600 -1964.906 -1964.906 -2.6456662 -2.3971013 -1.7626095 -3.7772878 -1964.906 0 468700 -1964.906 -1964.906 -0.20028312 -0.32443011 -0.081879306 -0.19453993 -1964.906 0 468800 -1964.906 -1964.906 -0.051167213 -0.056746664 -0.047605067 -0.049149908 -1964.906 0 468900 -1964.906 -1964.906 -0.054972988 -0.026824875 -0.093216158 -0.044877931 -1964.906 0 469000 -1964.906 -1964.906 -0.0046215226 -0.0008395512 -0.0088633773 -0.0041616394 -1964.906 0 469100 -1964.906 -1964.906 -1.3668854e-05 -8.5130557e-06 -1.9285641e-05 -1.3207867e-05 -1964.906 0 469200 -1964.906 -1964.906 -6.3596598e-08 -2.5949455e-08 -2.7094e-08 -1.3774634e-07 -1964.906 0 469288 -1964.906 -1964.906 -6.3755964e-09 -1.9241791e-09 -3.9646403e-09 -1.323797e-08 -1964.906 0 Loop time of 2.01398 on 1 procs for 1082 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 = -1964.88024241 -1964.90603428 -1964.90603428 Force two-norm initial, final = 8.81012 2.95731e-11 Force max component initial, final = 8.34424 1.15115e-11 Final line search alpha, max atom move = 1 1.15115e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5242 | 1.5242 | 1.5242 | 0.0 | 75.68 Neigh | 0.22065 | 0.22065 | 0.22065 | 0.0 | 10.96 Comm | 0.075437 | 0.075437 | 0.075437 | 0.0 | 3.75 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.06 Other | | 0.1923 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 180 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 : 469288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469288 -1965.5594 -1965.5594 -3986.622 1326.7349 -1219.8815 -12066.719 -1965.5594 0 469300 -1965.5927 -1965.5927 -1905.739 -1409.4945 -1992.0205 -2315.7018 -1965.5927 0 469400 -1965.6007 -1965.6007 -65.227223 -70.535698 -77.347328 -47.798643 -1965.6007 0 469500 -1965.601 -1965.601 14.364385 -1.130387 1.785475 42.438066 -1965.601 0 469600 -1965.601 -1965.601 0.49446623 -0.93097068 2.0642276 0.35014181 -1965.601 0 469700 -1965.601 -1965.601 0.48317133 -0.15782837 1.7500185 -0.14267616 -1965.601 0 469800 -1965.601 -1965.601 -0.31237826 -0.45003798 -1.1584848 0.671388 -1965.601 0 469900 -1965.601 -1965.601 -0.047578529 0.22308403 0.17710089 -0.54292051 -1965.601 0 470000 -1965.601 -1965.601 0.019705564 -0.048948573 0.061828691 0.046236574 -1965.601 0 470100 -1965.601 -1965.601 -0.00033728849 -0.00036692641 0.00011189603 -0.00075683508 -1965.601 0 470200 -1965.601 -1965.601 0.00021363468 0.00035026252 -3.7563075e-05 0.0003282046 -1965.601 0 470300 -1965.601 -1965.601 -3.0477148e-06 -9.7909136e-06 4.9026775e-06 -4.2549083e-06 -1965.601 0 470362 -1965.601 -1965.601 -9.5526524e-07 -9.6305511e-07 -2.1056075e-06 2.0286693e-07 -1965.601 0 Loop time of 1.98833 on 1 procs for 1074 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 = -1965.55943596 -1965.6010402 -1965.6010402 Force two-norm initial, final = 11.073 2.14497e-09 Force max component initial, final = 10.4905 1.83007e-09 Final line search alpha, max atom move = 1 1.83007e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.534 | 1.534 | 1.534 | 0.0 | 77.15 Neigh | 0.17948 | 0.17948 | 0.17948 | 0.0 | 9.03 Comm | 0.077305 | 0.077305 | 0.077305 | 0.0 | 3.89 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.06 Other | | 0.1961 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 470362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470362 -1966.3825 -1966.3825 -4627.3097 1636.6675 -1401.2904 -14117.306 -1966.3825 0 470400 -1966.4366 -1966.4366 -846.99886 -78.224639 -1838.9884 -623.78353 -1966.4366 0 470500 -1966.4412 -1966.4412 4.1525089 84.257105 66.16321 -137.96279 -1966.4412 0 470600 -1966.4412 -1966.4412 1.2019574 -0.01837967 -0.49551659 4.1197685 -1966.4412 0 470700 -1966.4412 -1966.4412 7.0185989 -4.5213512 20.185511 5.3916369 -1966.4412 0 470800 -1966.4412 -1966.4412 1.0681375 2.1205843 1.4093284 -0.32550019 -1966.4412 0 470900 -1966.4412 -1966.4412 -0.012892542 0.050716045 -0.021505319 -0.067888351 -1966.4412 0 471000 -1966.4412 -1966.4412 0.024944531 0.022446145 0.010686561 0.041700886 -1966.4412 0 471100 -1966.4412 -1966.4412 -0.00027312357 -0.00029441026 -0.0022246125 0.001699652 -1966.4412 0 471200 -1966.4412 -1966.4412 -0.00036294576 -9.7726584e-05 -0.00037207888 -0.00061903182 -1966.4412 0 471300 -1966.4412 -1966.4412 -2.3481986e-07 -2.8749904e-07 -1.2369172e-07 -2.9326881e-07 -1966.4412 0 471400 -1966.4412 -1966.4412 -3.2371813e-08 3.2730328e-08 -9.2504772e-08 -3.7340996e-08 -1966.4412 0 471419 -1966.4412 -1966.4412 2.1993619e-08 2.5351158e-08 -1.2127719e-08 5.2757419e-08 -1966.4412 0 Loop time of 2.07196 on 1 procs for 1057 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 = -1966.38245844 -1966.44122557 -1966.44122557 Force two-norm initial, final = 12.9722 5.61209e-11 Force max component initial, final = 12.2695 4.58533e-11 Final line search alpha, max atom move = 1 4.58533e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5347 | 1.5347 | 1.5347 | 0.0 | 74.07 Neigh | 0.25352 | 0.25352 | 0.25352 | 0.0 | 12.24 Comm | 0.084174 | 0.084174 | 0.084174 | 0.0 | 4.06 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.05 Other | | 0.1982 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471419 -1967.3286 -1967.3286 -5190.4574 1804.9204 -1590.225 -15786.068 -1967.3286 0 471500 -1967.4024 -1967.4024 122.47888 110.89369 187.52962 69.013321 -1967.4024 0 471600 -1967.4038 -1967.4038 -12.702749 15.412399 -39.129198 -14.391448 -1967.4038 0 471700 -1967.4038 -1967.4038 2.416405 5.7660244 3.3431312 -1.8599407 -1967.4038 0 471800 -1967.4038 -1967.4038 -1.8081723 -3.4762789 -1.2874066 -0.6608314 -1967.4038 0 471900 -1967.4038 -1967.4038 -1.7757874 0.81757288 -2.6902041 -3.4547309 -1967.4038 0 472000 -1967.4038 -1967.4038 0.0078750701 0.008553486 0.0072622114 0.007809513 -1967.4038 0 472100 -1967.4038 -1967.4038 0.00022113032 0.00034467534 -0.0018662519 0.0021849675 -1967.4038 0 472166 -1967.4038 -1967.4038 2.7173874e-05 -9.7461342e-07 5.5424924e-05 2.7071313e-05 -1967.4038 0 Loop time of 1.68916 on 1 procs for 747 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 = -1967.32861853 -1967.40378366 -1967.40378366 Force two-norm initial, final = 14.5105 5.52679e-08 Force max component initial, final = 13.7151 4.81376e-08 Final line search alpha, max atom move = 1 4.81376e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2108 | 1.2108 | 1.2108 | 0.0 | 71.68 Neigh | 0.25609 | 0.25609 | 0.25609 | 0.0 | 15.16 Comm | 0.068264 | 0.068264 | 0.068264 | 0.0 | 4.04 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.05 Other | | 0.1529 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 472166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472166 -1968.3573 -1968.3573 -5645.7167 1790.6634 -1911.9293 -16815.884 -1968.3573 0 472200 -1968.4362 -1968.4362 443.7258 1642.5039 -390.99598 79.669424 -1968.4362 0 472300 -1968.4429 -1968.4429 11.939369 -21.773422 163.0722 -105.48067 -1968.4429 0 472400 -1968.443 -1968.443 20.683391 34.26531 45.588792 -17.803931 -1968.443 0 472500 -1968.4431 -1968.4431 -13.617717 -21.952281 -15.013984 -3.8868864 -1968.4431 0 472600 -1968.4431 -1968.4431 0.40445065 -0.5769792 2.175434 -0.38510288 -1968.4431 0 472700 -1968.4431 -1968.4431 0.19758926 -0.13606694 0.20684135 0.52199336 -1968.4431 0 472800 -1968.4431 -1968.4431 0.14474331 0.29560805 -0.091014428 0.22963632 -1968.4431 0 472900 -1968.4431 -1968.4431 0.034025093 -0.047760092 0.1005197 0.049315672 -1968.4431 0 473000 -1968.4431 -1968.4431 0.00041380529 0.00053951897 0.00063792629 6.3970603e-05 -1968.4431 0 473100 -1968.4431 -1968.4431 -1.6776715e-06 -2.3428965e-06 -2.7103889e-06 2.0270724e-08 -1968.4431 0 473200 -1968.4431 -1968.4431 -9.585969e-11 -8.7175851e-08 2.7753777e-07 -1.906495e-07 -1968.4431 0 473252 -1968.4431 -1968.4431 -2.2013994e-07 -1.780297e-07 -3.4110161e-07 -1.4128849e-07 -1968.4431 0 Loop time of 2.27662 on 1 procs for 1086 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 = -1968.3573217 -1968.44306116 -1968.44306116 Force two-norm initial, final = 15.4619 3.62395e-10 Force max component initial, final = 14.6042 2.96139e-10 Final line search alpha, max atom move = 1 2.96139e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7816 | 1.7816 | 1.7816 | 0.0 | 78.26 Neigh | 0.20987 | 0.20987 | 0.20987 | 0.0 | 9.22 Comm | 0.091873 | 0.091873 | 0.091873 | 0.0 | 4.04 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.05 Other | | 0.1918 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 473252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473252 -1969.3909 -1969.3909 -5490.8959 1818.4078 -1955.9679 -16335.128 -1969.3909 0 473300 -1969.4702 -1969.4702 38.203693 333.71834 113.49772 -332.60498 -1969.4702 0 473400 -1969.4735 -1969.4735 56.429124 -9.8532379 107.63719 71.503422 -1969.4735 0 473500 -1969.4736 -1969.4736 25.673417 37.187011 27.842186 11.991055 -1969.4736 0 473600 -1969.4736 -1969.4736 -2.2338673 -1.7595523 -1.560737 -3.3813125 -1969.4736 0 473700 -1969.4736 -1969.4736 0.34326646 0.45456944 -0.10844273 0.68367267 -1969.4736 0 473800 -1969.4736 -1969.4736 0.046093413 0.19980657 -0.18458907 0.12306274 -1969.4736 0 473900 -1969.4736 -1969.4736 0.014880718 0.030216981 -0.0046285964 0.019053768 -1969.4736 0 474000 -1969.4736 -1969.4736 -1.8933275e-06 0.00040786034 -0.0017890499 0.0013755096 -1969.4736 0 474079 -1969.4736 -1969.4736 2.658917e-07 1.6943736e-07 6.6051829e-07 -3.2280527e-08 -1969.4736 0 Loop time of 2.04243 on 1 procs for 827 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 = -1969.39091539 -1969.47355595 -1969.47355595 Force two-norm initial, final = 15.0508 5.94542e-10 Force max component initial, final = 14.1809 5.73238e-10 Final line search alpha, max atom move = 1 5.73238e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4256 | 1.4256 | 1.4256 | 0.0 | 69.80 Neigh | 0.28448 | 0.28448 | 0.28448 | 0.0 | 13.93 Comm | 0.083425 | 0.083425 | 0.083425 | 0.0 | 4.08 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.04 Other | | 0.2479 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 474079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474079 -1970.3014 -1970.3014 -4849.9825 1600.4419 -1934.6187 -14215.771 -1970.3014 0 474100 -1970.356 -1970.356 -117.86187 30.738207 -50.807899 -333.51591 -1970.356 0 474200 -1970.3629 -1970.3629 -113.96929 -85.042752 -37.657602 -219.20753 -1970.3629 0 474300 -1970.3631 -1970.3631 -24.328195 -45.793917 -121.89755 94.706881 -1970.3631 0 474400 -1970.3632 -1970.3632 24.636788 43.978607 63.223962 -33.292205 -1970.3632 0 474500 -1970.3632 -1970.3632 1.0665921 0.40937332 -3.4628691 6.2532722 -1970.3632 0 474600 -1970.3632 -1970.3632 -0.52222467 -0.32419591 -0.66821848 -0.57425962 -1970.3632 0 474700 -1970.3632 -1970.3632 -0.19507028 -0.087191873 -0.50849205 0.010473088 -1970.3632 0 474800 -1970.3632 -1970.3632 -0.66799734 -0.52452718 0.072124642 -1.5515895 -1970.3632 0 474900 -1970.3632 -1970.3632 0.043867038 0.14161363 0.065071835 -0.075084349 -1970.3632 0 475000 -1970.3632 -1970.3632 0.00017481763 -5.3215101e-05 8.9842504e-05 0.00048782549 -1970.3632 0 475047 -1970.3632 -1970.3632 -0.00018631078 -0.00042264894 -0.00059281616 0.00045653276 -1970.3632 0 Loop time of 2.69183 on 1 procs for 968 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 = -1970.30140467 -1970.36315555 -1970.36315555 Force two-norm initial, final = 13.1186 8.65358e-07 Force max component initial, final = 12.3363 5.14317e-07 Final line search alpha, max atom move = 1 5.14317e-07 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9965 | 1.9965 | 1.9965 | 0.0 | 74.17 Neigh | 0.28289 | 0.28289 | 0.28289 | 0.0 | 10.51 Comm | 0.15356 | 0.15356 | 0.15356 | 0.0 | 5.70 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.04 Other | | 0.2575 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 242 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 : 475047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475047 -1970.9165 -1970.9165 -3093.2629 1459.4409 -1553.4383 -9185.7913 -1970.9165 0 475100 -1970.9419 -1970.9419 176.19816 -630.13647 -168.58725 1327.3182 -1970.9419 0 475200 -1970.9428 -1970.9428 -57.034275 -63.064147 -38.719467 -69.31921 -1970.9428 0 475300 -1970.9428 -1970.9428 -7.1371475 -3.187527 -7.8082991 -10.415616 -1970.9428 0 475400 -1970.9428 -1970.9428 2.2973511 13.959215 -10.18846 3.1212979 -1970.9428 0 475500 -1970.9428 -1970.9428 -0.369782 -1.4138079 0.11001402 0.19444792 -1970.9428 0 475600 -1970.9428 -1970.9428 0.029335627 0.090309743 -0.011699504 0.0093966399 -1970.9428 0 475700 -1970.9428 -1970.9428 -0.00083864218 -0.0046368871 -0.00087389302 0.0029948536 -1970.9428 0 475800 -1970.9428 -1970.9428 -1.6001784e-06 -5.612989e-06 -1.5040677e-05 1.5853131e-05 -1970.9428 0 475900 -1970.9428 -1970.9428 -4.2749664e-08 -2.7298293e-08 -1.5538166e-07 5.4430962e-08 -1970.9428 0 476000 -1970.9428 -1970.9428 -1.9651574e-07 -3.0891763e-07 -1.1637699e-07 -1.6425259e-07 -1970.9428 0 476094 -1970.9428 -1970.9428 -7.9423449e-09 -3.7353848e-09 7.9846146e-10 -2.0890111e-08 -1970.9428 0 Loop time of 2.89682 on 1 procs for 1047 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 = -1970.91653466 -1970.94283433 -1970.94283433 Force two-norm initial, final = 8.58081 2.84666e-11 Force max component initial, final = 7.96878 1.81234e-11 Final line search alpha, max atom move = 1 1.81234e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1378 | 2.1378 | 2.1378 | 0.0 | 73.80 Neigh | 0.43414 | 0.43414 | 0.43414 | 0.0 | 14.99 Comm | 0.087569 | 0.087569 | 0.087569 | 0.0 | 3.02 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.04 Other | | 0.2359 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 476094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476094 -1971.0601 -1971.0601 -645.44686 997.44233 -937.28489 -1996.498 -1971.0601 0 476100 -1971.0609 -1971.0609 -165.40037 -241.73068 -802.85134 548.3809 -1971.0609 0 476200 -1971.0613 -1971.0613 -53.389449 -17.657244 -120.04665 -22.464451 -1971.0613 0 476300 -1971.0613 -1971.0613 -0.25656527 -16.732309 6.2900379 9.672575 -1971.0613 0 476400 -1971.0613 -1971.0613 1.169074 1.1508805 0.30277963 2.053562 -1971.0613 0 476500 -1971.0613 -1971.0613 -0.0042470332 -0.011362912 -0.013863418 0.01248523 -1971.0613 0 476600 -1971.0613 -1971.0613 -0.00017048777 0.00043452455 0.00034496475 -0.0012909526 -1971.0613 0 476700 -1971.0613 -1971.0613 -1.3259135e-07 1.3375901e-06 3.8815673e-07 -2.1235209e-06 -1971.0613 0 476787 -1971.0613 -1971.0613 5.1123391e-08 1.4767214e-07 -1.4320939e-07 1.4890743e-07 -1971.0613 0 Loop time of 1.35231 on 1 procs for 693 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 = -1971.060106 -1971.06134148 -1971.06134148 Force two-norm initial, final = 2.17395 2.30119e-10 Force max component initial, final = 1.73164 1.29155e-10 Final line search alpha, max atom move = 1 1.29155e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0546 | 1.0546 | 1.0546 | 0.0 | 77.99 Neigh | 0.1018 | 0.1018 | 0.1018 | 0.0 | 7.53 Comm | 0.060992 | 0.060992 | 0.060992 | 0.0 | 4.51 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.134 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 476787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476787 -1970.6557 -1970.6557 2301.6172 453.78823 -157.82133 6608.8848 -1970.6557 0 476800 -1970.6655 -1970.6655 576.70838 507.33647 464.58745 758.20121 -1970.6655 0 476900 -1970.6679 -1970.6679 -8.1088277 -6.8663591 1.6519153 -19.112039 -1970.6679 0 477000 -1970.6679 -1970.6679 -19.986275 -34.914967 -32.140747 7.0968884 -1970.6679 0 477100 -1970.6679 -1970.6679 -3.0911681 -11.574385 -2.1961753 4.4970555 -1970.6679 0 477200 -1970.6679 -1970.6679 -0.095383604 -0.085422562 -0.18511693 -0.01561132 -1970.6679 0 477269 -1970.6679 -1970.6679 -0.039525561 -0.04796362 -0.019964563 -0.050648501 -1970.6679 0 Loop time of 1.10145 on 1 procs for 482 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 = -1970.65569129 -1970.66794968 -1970.66794968 Force two-norm initial, final = 6.04058 6.74783e-05 Force max component initial, final = 5.73192 4.39262e-05 Final line search alpha, max atom move = 1 4.39262e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6803 | 0.6803 | 0.6803 | 0.0 | 61.76 Neigh | 0.26914 | 0.26914 | 0.26914 | 0.0 | 24.43 Comm | 0.054301 | 0.054301 | 0.054301 | 0.0 | 4.93 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.05 Other | | 0.09697 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 152 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 : 477269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477269 -1969.7922 -1969.7922 4962.5068 -161.62321 625.24218 14423.901 -1969.7922 0 477300 -1969.845 -1969.845 -678.59846 -768.1818 -2027.8437 760.23011 -1969.845 0 477400 -1969.848 -1969.848 -67.045278 48.467681 23.234039 -272.83756 -1969.848 0 477500 -1969.8481 -1969.8481 -5.2029712 -12.755815 2.8091798 -5.6622786 -1969.8481 0 477600 -1969.8481 -1969.8481 -2.6183918 -7.6425459 1.4467338 -1.6593632 -1969.8481 0 477700 -1969.8481 -1969.8481 -0.71693676 -0.35540496 -0.80442762 -0.9909777 -1969.8481 0 477800 -1969.8481 -1969.8481 0.072646292 0.1185996 0.22025824 -0.12091896 -1969.8481 0 477900 -1969.8481 -1969.8481 0.039530142 0.012744615 0.092851627 0.012994183 -1969.8481 0 478000 -1969.8481 -1969.8481 0.00066529599 -0.075072196 0.1035723 -0.02650422 -1969.8481 0 478100 -1969.8481 -1969.8481 1.18403e-05 1.3914206e-05 1.7653097e-05 3.9535987e-06 -1969.8481 0 478200 -1969.8481 -1969.8481 1.6560518e-07 3.4591933e-06 -7.976557e-07 -2.1647221e-06 -1969.8481 0 478225 -1969.8481 -1969.8481 -7.1546742e-08 4.2781957e-08 -1.2815475e-07 -1.2926743e-07 -1969.8481 0 Loop time of 2.16131 on 1 procs for 956 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 = -1969.7921934 -1969.84808432 -1969.84808432 Force two-norm initial, final = 13.1658 4.0207e-10 Force max component initial, final = 12.5116 1.12122e-10 Final line search alpha, max atom move = 1 1.12122e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5702 | 1.5702 | 1.5702 | 0.0 | 72.65 Neigh | 0.31871 | 0.31871 | 0.31871 | 0.0 | 14.75 Comm | 0.067832 | 0.067832 | 0.067832 | 0.0 | 3.14 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.05 Other | | 0.2032 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 193 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 : 478225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478225 -1968.6684 -1968.6684 6708.6326 -933.32703 1127.757 19931.468 -1968.6684 0 478300 -1968.7676 -1968.7676 112.11039 208.46339 -53.381483 181.24927 -1968.7676 0 478400 -1968.7688 -1968.7688 -28.971074 60.813166 -89.25711 -58.469278 -1968.7688 0 478500 -1968.7688 -1968.7688 10.994237 3.6210209 11.411024 17.950665 -1968.7688 0 478600 -1968.7688 -1968.7688 2.3143748 2.2327039 11.227439 -6.5170187 -1968.7688 0 478700 -1968.7688 -1968.7688 -0.45549537 -0.38945823 -0.35919597 -0.6178319 -1968.7688 0 478800 -1968.7688 -1968.7688 0.28691679 0.28962879 0.11412039 0.45700118 -1968.7688 0 478900 -1968.7688 -1968.7688 -0.14050919 -0.13741897 -0.16217706 -0.12193155 -1968.7688 0 478910 -1968.7688 -1968.7688 -0.049597452 -0.032278332 -0.050950837 -0.065563187 -1968.7688 0 Loop time of 1.74798 on 1 procs for 685 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 = -1968.66843459 -1968.76881564 -1968.76881564 Force two-norm initial, final = 18.1984 8.78015e-05 Force max component initial, final = 17.294 5.68831e-05 Final line search alpha, max atom move = 1 5.68831e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2069 | 1.2069 | 1.2069 | 0.0 | 69.04 Neigh | 0.31771 | 0.31771 | 0.31771 | 0.0 | 18.18 Comm | 0.062733 | 0.062733 | 0.062733 | 0.0 | 3.59 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.04 Other | | 0.1597 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 198 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 : 478910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478910 -1967.4712 -1967.4712 7505.0718 -1214.4033 1376.9193 22352.699 -1967.4712 0 479000 -1967.5928 -1967.5928 -182.09358 293.13643 -465.22046 -374.1967 -1967.5928 0 479100 -1967.5938 -1967.5938 -98.028556 130.4151 -193.58336 -230.91741 -1967.5938 0 479200 -1967.5939 -1967.5939 -5.1909515 -6.2808984 -5.2452681 -4.046688 -1967.5939 0 479300 -1967.5939 -1967.5939 -8.7902923 -10.206246 -13.525639 -2.638992 -1967.5939 0 479400 -1967.5939 -1967.5939 -1.8509533 -2.2494951 -3.3542279 0.050863189 -1967.5939 0 479500 -1967.5939 -1967.5939 -3.2149755 -5.702046 -3.2725627 -0.67031789 -1967.5939 0 479600 -1967.5939 -1967.5939 -0.55201202 -0.36892868 -0.41174741 -0.87535998 -1967.5939 0 479700 -1967.5939 -1967.5939 -0.0071128538 -0.033112746 -0.0064710681 0.018245253 -1967.5939 0 479800 -1967.5939 -1967.5939 -1.4972069e-05 -3.1981078e-05 4.75422e-07 -1.341055e-05 -1967.5939 0 479900 -1967.5939 -1967.5939 -9.888776e-07 -1.1562805e-06 -9.0331508e-07 -9.0703727e-07 -1967.5939 0 480000 -1967.5939 -1967.5939 -5.6402502e-08 -1.5262522e-07 -4.6070578e-08 2.9488295e-08 -1967.5939 0 480036 -1967.5939 -1967.5939 -8.1521223e-08 -1.6675545e-08 -1.3791861e-07 -8.9969516e-08 -1967.5939 0 Loop time of 2.64299 on 1 procs for 1126 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 = -1967.4711806 -1967.59387885 -1967.59387885 Force two-norm initial, final = 20.4113 1.45026e-10 Force max component initial, final = 19.4025 1.19762e-10 Final line search alpha, max atom move = 1 1.19762e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0507 | 2.0507 | 2.0507 | 0.0 | 77.59 Neigh | 0.2728 | 0.2728 | 0.2728 | 0.0 | 10.32 Comm | 0.098948 | 0.098948 | 0.098948 | 0.0 | 3.74 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.05 Other | | 0.219 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 480036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480036 -1966.3227 -1966.3227 7324.4076 -1695.5372 1377.9274 22290.833 -1966.3227 0 480100 -1966.4401 -1966.4401 -97.801833 -233.2834 -90.754064 30.631968 -1966.4401 0 480200 -1966.4431 -1966.4431 2.0265188 -19.081346 9.1446891 16.016213 -1966.4431 0 480300 -1966.4431 -1966.4431 -29.49794 28.7538 -68.496904 -48.750716 -1966.4431 0 480400 -1966.4431 -1966.4431 -0.63242243 -2.1352458 -2.9128709 3.1508493 -1966.4431 0 480500 -1966.4431 -1966.4431 -0.050571771 1.2418501 -0.65550514 -0.73806027 -1966.4431 0 480521 -1966.4431 -1966.4431 -1.4489599 -2.3270937 -1.0521067 -0.96767915 -1966.4431 0 Loop time of 1.12945 on 1 procs for 485 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 = -1966.3226886 -1966.44311786 -1966.44311786 Force two-norm initial, final = 20.3737 0.0024218 Force max component initial, final = 19.3576 0.00202202 Final line search alpha, max atom move = 1 0.00202202 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73715 | 0.73715 | 0.73715 | 0.0 | 65.27 Neigh | 0.25756 | 0.25756 | 0.25756 | 0.0 | 22.80 Comm | 0.039318 | 0.039318 | 0.039318 | 0.0 | 3.48 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.09477 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 201 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 : 480521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480521 -1965.2863 -1965.2863 6960.8388 -1636.0789 1458.4839 21060.112 -1965.2863 0 480600 -1965.3892 -1965.3892 -426.56989 -678.54792 -172.31174 -428.85001 -1965.3892 0 480700 -1965.3907 -1965.3907 -0.45710618 6.788117 -0.19632771 -7.9631079 -1965.3907 0 480800 -1965.3908 -1965.3908 -1.8636655 6.3059118 -0.81853278 -11.078376 -1965.3908 0 480900 -1965.3908 -1965.3908 -1.3979127 -1.1111828 -1.657677 -1.4248783 -1965.3908 0 481000 -1965.3908 -1965.3908 -0.13958413 -0.44847943 0.025280298 0.0044467406 -1965.3908 0 481100 -1965.3908 -1965.3908 0.12792354 0.18256595 0.1701047 0.031099976 -1965.3908 0 481121 -1965.3908 -1965.3908 -0.037581419 0.33186529 -0.5752716 0.13066206 -1965.3908 0 Loop time of 1.10696 on 1 procs for 600 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 = -1965.28626432 -1965.39077338 -1965.39077338 Force two-norm initial, final = 19.2256 0.000634206 Force max component initial, final = 18.2972 0.000499994 Final line search alpha, max atom move = 1 0.000499994 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78743 | 0.78743 | 0.78743 | 0.0 | 71.13 Neigh | 0.178 | 0.178 | 0.178 | 0.0 | 16.08 Comm | 0.044534 | 0.044534 | 0.044534 | 0.0 | 4.02 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.06 Other | | 0.09616 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 481121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481121 -1964.3937 -1964.3937 5930.8209 -1649.8056 1174.9614 18267.307 -1964.3937 0 481200 -1964.4726 -1964.4726 498.4319 331.17655 1001.356 162.76317 -1964.4726 0 481300 -1964.4741 -1964.4741 -8.5105241 -37.206877 1.2085488 10.466755 -1964.4741 0 481400 -1964.4741 -1964.4741 28.14605 46.69007 40.406337 -2.6582587 -1964.4741 0 481500 -1964.4741 -1964.4741 -0.038303757 -0.24687987 0.087942487 0.044026115 -1964.4741 0 481600 -1964.4741 -1964.4741 0.069336473 0.073154553 0.013362206 0.12149266 -1964.4741 0 481700 -1964.4741 -1964.4741 -0.15920952 -0.19471188 -0.25514652 -0.027770162 -1964.4741 0 481800 -1964.4741 -1964.4741 -0.00032100647 0.00015740104 -0.0016952748 0.0005748543 -1964.4741 0 481900 -1964.4741 -1964.4741 -9.1663543e-06 -1.0763619e-05 -9.8421591e-06 -6.8932849e-06 -1964.4741 0 481932 -1964.4741 -1964.4741 2.6500402e-07 -3.7781879e-07 1.9172375e-07 9.811071e-07 -1964.4741 0 Loop time of 1.46159 on 1 procs for 811 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 = -1964.39370511 -1964.47412668 -1964.47412668 Force two-norm initial, final = 16.6985 9.31917e-10 Force max component initial, final = 15.8778 8.52755e-10 Final line search alpha, max atom move = 1 8.52755e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0574 | 1.0574 | 1.0574 | 0.0 | 72.34 Neigh | 0.21394 | 0.21394 | 0.21394 | 0.0 | 14.64 Comm | 0.056366 | 0.056366 | 0.056366 | 0.0 | 3.86 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.06 Other | | 0.1329 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 203 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 : 481932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481932 -1963.6513 -1963.6513 5040.0803 -1482.1334 1001.6857 15600.689 -1963.6513 0 482000 -1963.7075 -1963.7075 -155.19104 -110.78742 -205.57181 -149.21388 -1963.7075 0 482100 -1963.709 -1963.709 -13.851385 -9.036736 -19.909562 -12.607856 -1963.709 0 482200 -1963.709 -1963.709 -2.160946 18.3165 -16.955217 -7.8441206 -1963.709 0 482300 -1963.709 -1963.709 -2.2385129 -3.8580622 -13.225996 10.368519 -1963.709 0 482400 -1963.709 -1963.709 0.26690597 -4.3357624 3.6083934 1.5280869 -1963.709 0 482500 -1963.709 -1963.709 0.019006317 -0.5876839 0.14764804 0.49705481 -1963.709 0 482600 -1963.709 -1963.709 0.26369954 0.80639675 0.012263001 -0.027561138 -1963.709 0 482700 -1963.709 -1963.709 0.31205031 0.36424089 0.20875035 0.36315968 -1963.709 0 482800 -1963.709 -1963.709 0.0033991086 -0.026144607 0.0088097249 0.027532208 -1963.709 0 482900 -1963.709 -1963.709 0.023237848 0.016116856 0.036778959 0.01681773 -1963.709 0 483000 -1963.709 -1963.709 0.023586264 0.048613617 -0.0016038166 0.023748992 -1963.709 0 483040 -1963.709 -1963.709 -0.00013835849 -0.0070458783 -1.7864225e-05 0.006648667 -1963.709 0 Loop time of 2.67682 on 1 procs for 1108 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 = -1963.65129749 -1963.7090479 -1963.7090479 Force two-norm initial, final = 14.2434 8.4688e-06 Force max component initial, final = 13.5654 6.12904e-06 Final line search alpha, max atom move = 1 6.12904e-06 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0463 | 2.0463 | 2.0463 | 0.0 | 76.44 Neigh | 0.27658 | 0.27658 | 0.27658 | 0.0 | 10.33 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 4.48 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.05 Other | | 0.2325 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 483040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483040 -1963.062 -1963.062 3962.61 -1207.7893 777.69191 12317.927 -1963.062 0 483100 -1963.098 -1963.098 197.47023 -115.59993 371.01579 336.99484 -1963.098 0 483200 -1963.099 -1963.099 -60.993719 -78.852501 -30.874956 -73.253701 -1963.099 0 483300 -1963.099 -1963.099 -0.42461281 2.9347929 -1.9159632 -2.2926681 -1963.099 0 483400 -1963.099 -1963.099 2.2380238 1.0132092 1.9374676 3.7633945 -1963.099 0 483500 -1963.099 -1963.099 0.2382794 -0.24090654 0.72524024 0.2305045 -1963.099 0 483600 -1963.099 -1963.099 0.19196108 -0.0089385657 0.41480477 0.17001704 -1963.099 0 483700 -1963.099 -1963.099 0.45297936 0.97849912 0.82443502 -0.44399607 -1963.099 0 483741 -1963.099 -1963.099 0.042786841 0.16733081 -0.10411259 0.065142301 -1963.099 0 Loop time of 1.70782 on 1 procs for 701 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 = -1963.06201471 -1963.09901443 -1963.09901443 Force two-norm initial, final = 11.2547 0.000221874 Force max component initial, final = 10.7146 0.000145595 Final line search alpha, max atom move = 1 0.000145595 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2844 | 1.2844 | 1.2844 | 0.0 | 75.21 Neigh | 0.1972 | 0.1972 | 0.1972 | 0.0 | 11.55 Comm | 0.070843 | 0.070843 | 0.070843 | 0.0 | 4.15 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.04 Other | | 0.1545 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59893 ave 59893 max 59893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59893 Ave neighs/atom = 516.319 Neighbor list builds = 137 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 : 483741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483741 -1962.6228 -1962.6228 2872.7775 -1072.8217 535.98041 9155.1739 -1962.6228 0 483800 -1962.6428 -1962.6428 101.23332 192.95357 51.106888 59.63949 -1962.6428 0 483900 -1962.6436 -1962.6436 4.1876802 17.682406 -3.7433598 -1.3760055 -1962.6436 0 484000 -1962.6436 -1962.6436 1.0774852 2.7002688 -1.0861406 1.6183272 -1962.6436 0 484100 -1962.6436 -1962.6436 3.6433803 1.0389121 4.1399112 5.7513178 -1962.6436 0 484200 -1962.6436 -1962.6436 -0.033709322 -0.59231151 0.21513245 0.27605109 -1962.6436 0 484300 -1962.6436 -1962.6436 0.010539464 -0.017937356 0.011629124 0.037926626 -1962.6436 0 484400 -1962.6436 -1962.6436 0.0028079868 0.013199444 0.0033489357 -0.0081244196 -1962.6436 0 484500 -1962.6436 -1962.6436 -8.8242509e-07 1.5146277e-05 -1.7403307e-05 -3.9024458e-07 -1962.6436 0 484502 -1962.6436 -1962.6436 -1.4041966e-05 -2.3226284e-05 -2.1067223e-05 2.1676094e-06 -1962.6436 0 Loop time of 1.5774 on 1 procs for 761 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 = -1962.62283842 -1962.64358452 -1962.64358452 Force two-norm initial, final = 8.37735 2.74929e-08 Force max component initial, final = 7.96572 2.02134e-08 Final line search alpha, max atom move = 1 2.02134e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2044 | 1.2044 | 1.2044 | 0.0 | 76.36 Neigh | 0.15924 | 0.15924 | 0.15924 | 0.0 | 10.10 Comm | 0.049361 | 0.049361 | 0.049361 | 0.0 | 3.13 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.05 Other | | 0.1634 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 152 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 : 484502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484502 -1962.3311 -1962.3311 1934.9709 -694.66472 387.19969 6112.3777 -1962.3311 0 484600 -1962.3404 -1962.3404 -106.69348 2.078976 -243.82251 -78.336903 -1962.3404 0 484700 -1962.3405 -1962.3405 -0.35618169 -1.4626221 -4.0872093 4.4812864 -1962.3405 0 484800 -1962.3405 -1962.3405 -1.860309 -2.3297238 -3.4643846 0.21318126 -1962.3405 0 484900 -1962.3405 -1962.3405 -0.68197767 1.63939 -2.1556527 -1.5296704 -1962.3405 0 485000 -1962.3405 -1962.3405 -1.119945 -3.065149 -0.75307383 0.45838792 -1962.3405 0 485100 -1962.3405 -1962.3405 0.0097908946 -0.028742835 0.016525506 0.041590013 -1962.3405 0 485159 -1962.3405 -1962.3405 0.13658722 0.14612188 0.18336382 0.080275947 -1962.3405 0 Loop time of 1.42479 on 1 procs for 657 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 = -1962.33110209 -1962.34045867 -1962.34045867 Force two-norm initial, final = 5.58849 0.000255569 Force max component initial, final = 5.31936 0.000159595 Final line search alpha, max atom move = 1 0.000159595 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9878 | 0.9878 | 0.9878 | 0.0 | 69.33 Neigh | 0.2243 | 0.2243 | 0.2243 | 0.0 | 15.74 Comm | 0.054603 | 0.054603 | 0.054603 | 0.0 | 3.83 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.05 Other | | 0.1572 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 485159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485159 -1962.185 -1962.185 1006.6276 -254.78785 192.06246 3082.6083 -1962.185 0 485200 -1962.1873 -1962.1873 -71.297326 -78.683758 -56.695365 -78.512854 -1962.1873 0 485300 -1962.1874 -1962.1874 -2.5937434 -2.6489478 -5.8554408 0.72315851 -1962.1874 0 485400 -1962.1874 -1962.1874 -3.9633064 -3.5162252 -4.7333903 -3.6403038 -1962.1874 0 485500 -1962.1874 -1962.1874 0.074190354 -0.081890504 -0.16161531 0.46607687 -1962.1874 0 485600 -1962.1874 -1962.1874 -0.000415245 -0.26199411 0.073564267 0.18718411 -1962.1874 0 485700 -1962.1874 -1962.1874 0.056515246 0.050452221 0.044704745 0.074388771 -1962.1874 0 485800 -1962.1874 -1962.1874 0.063116459 0.17070329 0.02858957 -0.0099434793 -1962.1874 0 485900 -1962.1874 -1962.1874 -0.0038506886 -0.0036930216 -0.004233721 -0.0036253231 -1962.1874 0 486000 -1962.1874 -1962.1874 -0.0053268509 -0.0035887775 -0.0059986969 -0.0063930783 -1962.1874 0 486100 -1962.1874 -1962.1874 -2.7154352e-05 -8.2001164e-06 -1.8199333e-06 -7.1443007e-05 -1962.1874 0 486108 -1962.1874 -1962.1874 -0.00055398283 -0.00087754445 -0.00023284551 -0.00055155854 -1962.1874 0 Loop time of 2.20053 on 1 procs for 949 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 = -1962.18497981 -1962.18738341 -1962.18738341 Force two-norm initial, final = 2.80994 9.38046e-07 Force max component initial, final = 2.68306 7.63864e-07 Final line search alpha, max atom move = 1 7.63864e-07 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7494 | 1.7494 | 1.7494 | 0.0 | 79.50 Neigh | 0.19455 | 0.19455 | 0.19455 | 0.0 | 8.84 Comm | 0.061761 | 0.061761 | 0.061761 | 0.0 | 2.81 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.05 Other | | 0.1935 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59928 ave 59928 max 59928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59928 Ave neighs/atom = 516.621 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 : 486108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486108 -1962.1824 -1962.1824 15.79547 -34.211578 30.138726 51.459262 -1962.1824 0 486200 -1962.1824 -1962.1824 0.9855463 1.0901269 1.0680724 0.79843962 -1962.1824 0 486300 -1962.1824 -1962.1824 0.0449422 -0.13063003 0.059372086 0.20608455 -1962.1824 0 486400 -1962.1824 -1962.1824 0.058994935 0.095558048 0.064511051 0.016915704 -1962.1824 0 486500 -1962.1824 -1962.1824 -0.00036031195 -0.0017283248 0.0057887897 -0.0051414008 -1962.1824 0 486600 -1962.1824 -1962.1824 -2.3931795e-06 -3.9802397e-06 -1.1070492e-06 -2.0922494e-06 -1962.1824 0 486700 -1962.1824 -1962.1824 1.0811566e-07 3.2277297e-07 2.2606346e-07 -2.2448944e-07 -1962.1824 0 486717 -1962.1824 -1962.1824 -8.5350514e-08 -1.1729573e-07 -3.5508139e-08 -1.0324768e-07 -1962.1824 0 Loop time of 1.52912 on 1 procs for 609 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 = -1962.18240522 -1962.18240767 -1962.18240767 Force two-norm initial, final = 0.066031 2.05035e-10 Force max component initial, final = 0.0447928 1.02101e-10 Final line search alpha, max atom move = 1 1.02101e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2579 | 1.2579 | 1.2579 | 0.0 | 82.26 Neigh | 0.025349 | 0.025349 | 0.025349 | 0.0 | 1.66 Comm | 0.0719 | 0.0719 | 0.0719 | 0.0 | 4.70 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.05 Other | | 0.173 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486717 -1962.3245 -1962.3245 -842.83529 380.38964 -167.57131 -2741.3242 -1962.3245 0 486800 -1962.3265 -1962.3265 26.444943 31.044509 35.946394 12.343928 -1962.3265 0 486900 -1962.3265 -1962.3265 -6.0270439 -13.494093 3.1422686 -7.7293079 -1962.3265 0 487000 -1962.3265 -1962.3265 0.53503339 0.6167065 0.61268693 0.37570674 -1962.3265 0 487100 -1962.3265 -1962.3265 -0.0014236173 -0.61138946 0.41269488 0.19442372 -1962.3265 0 487200 -1962.3265 -1962.3265 0.00043733352 0.0028773529 -0.00018429775 -0.0013810546 -1962.3265 0 487266 -1962.3265 -1962.3265 0.00021784257 -0.0020321361 -0.0026716614 0.0053573252 -1962.3265 0 Loop time of 1.23561 on 1 procs for 549 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 = -1962.32450397 -1962.32649683 -1962.32649683 Force two-norm initial, final = 2.51445 5.54997e-06 Force max component initial, final = 2.3862 4.66331e-06 Final line search alpha, max atom move = 1 4.66331e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87517 | 0.87517 | 0.87517 | 0.0 | 70.83 Neigh | 0.20274 | 0.20274 | 0.20274 | 0.0 | 16.41 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 3.56 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.1129 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 487266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487266 -1962.6112 -1962.6112 -1750.5731 640.75094 -337.48365 -5554.9865 -1962.6112 0 487300 -1962.6188 -1962.6188 -585.96887 -396.32031 -134.05097 -1227.5354 -1962.6188 0 487400 -1962.6195 -1962.6195 -10.656298 -13.982302 -17.063636 -0.92295548 -1962.6195 0 487500 -1962.6195 -1962.6195 -2.8426156 13.006644 6.3917612 -27.926252 -1962.6195 0 487600 -1962.6195 -1962.6195 4.7704872 3.6138534 2.2700945 8.4275137 -1962.6195 0 487700 -1962.6195 -1962.6195 0.028779898 -0.31091609 0.092918516 0.30433727 -1962.6195 0 487800 -1962.6195 -1962.6195 0.2349512 0.026499627 0.47439201 0.20396196 -1962.6195 0 487900 -1962.6195 -1962.6195 -0.011874723 0.011708581 -0.021949212 -0.025383537 -1962.6195 0 488000 -1962.6195 -1962.6195 0.00715953 0.0012128472 0.012318972 0.0079467709 -1962.6195 0 488100 -1962.6195 -1962.6195 4.6223584e-06 7.8128465e-05 -9.6866647e-05 3.2605257e-05 -1962.6195 0 488200 -1962.6195 -1962.6195 3.3616858e-08 -6.8382878e-08 2.539322e-07 -8.4698742e-08 -1962.6195 0 488207 -1962.6195 -1962.6195 -4.2905991e-08 -3.2435853e-08 -2.8194313e-08 -6.8087808e-08 -1962.6195 0 Loop time of 1.97919 on 1 procs for 941 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 = -1962.61119715 -1962.61948292 -1962.61948292 Force two-norm initial, final = 5.07965 8.13981e-11 Force max component initial, final = 4.83504 5.92635e-11 Final line search alpha, max atom move = 1 5.92635e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4754 | 1.4754 | 1.4754 | 0.0 | 74.54 Neigh | 0.23525 | 0.23525 | 0.23525 | 0.0 | 11.89 Comm | 0.074728 | 0.074728 | 0.074728 | 0.0 | 3.78 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.06 Other | | 0.1924 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 488207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488207 -1963.045 -1963.045 -2620.9188 884.73842 -483.01663 -8264.4782 -1963.045 0 488300 -1963.0636 -1963.0636 -27.400916 -51.416747 -24.660063 -6.1259374 -1963.0636 0 488400 -1963.0637 -1963.0637 3.8292418 -3.1793409 -1.2292204 15.896287 -1963.0637 0 488500 -1963.0637 -1963.0637 -25.285705 -44.136811 -0.86649555 -30.853808 -1963.0637 0 488600 -1963.0637 -1963.0637 1.2748192 3.3704136 4.3004081 -3.8463641 -1963.0637 0 488681 -1963.0637 -1963.0637 -0.059861398 -0.27179788 0.44094117 -0.34872749 -1963.0637 0 Loop time of 1.13542 on 1 procs for 474 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 = -1963.0449624 -1963.06368667 -1963.06368667 Force two-norm initial, final = 7.55135 0.000659424 Force max component initial, final = 7.19239 0.000383669 Final line search alpha, max atom move = 1 0.000383669 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8047 | 0.8047 | 0.8047 | 0.0 | 70.87 Neigh | 0.17749 | 0.17749 | 0.17749 | 0.0 | 15.63 Comm | 0.039607 | 0.039607 | 0.039607 | 0.0 | 3.49 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.06 Other | | 0.1129 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 488681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488681 -1963.6292 -1963.6292 -3562.4971 1013.0318 -738.65564 -10961.867 -1963.6292 0 488700 -1963.6573 -1963.6573 354.33519 -246.51662 541.49649 768.0257 -1963.6573 0 488800 -1963.6623 -1963.6623 -367.4935 -350.07038 -529.70939 -222.70072 -1963.6623 0 488900 -1963.6625 -1963.6625 7.6314265 66.389577 28.535131 -72.030429 -1963.6625 0 489000 -1963.6625 -1963.6625 1.5089478 5.6357572 -1.891332 0.78241812 -1963.6625 0 489100 -1963.6625 -1963.6625 -0.15892134 0.23549941 -0.025093492 -0.68716994 -1963.6625 0 489200 -1963.6625 -1963.6625 -0.057460574 0.24156871 -0.057483383 -0.35646705 -1963.6625 0 489300 -1963.6625 -1963.6625 -5.51532e-05 -0.016466113 0.06123382 -0.044933167 -1963.6625 0 489400 -1963.6625 -1963.6625 0.0052604921 0.0051663627 0.0059614628 0.0046536508 -1963.6625 0 489500 -1963.6625 -1963.6625 -6.5137171e-05 -0.00018433914 -4.8566267e-06 -6.2157482e-06 -1963.6625 0 489600 -1963.6625 -1963.6625 -9.7322372e-06 -2.4572719e-06 -1.0504696e-05 -1.6234743e-05 -1963.6625 0 489700 -1963.6625 -1963.6625 7.682868e-08 8.9279819e-08 5.0139832e-08 9.106639e-08 -1963.6625 0 489731 -1963.6625 -1963.6625 -1.1699926e-07 -2.7870015e-08 -4.0427064e-07 8.1142864e-08 -1963.6625 0 Loop time of 2.23873 on 1 procs for 1050 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 = -1963.62916845 -1963.66249803 -1963.66249803 Force two-norm initial, final = 10.0049 3.61241e-10 Force max component initial, final = 9.5379 3.51667e-10 Final line search alpha, max atom move = 1 3.51667e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6526 | 1.6526 | 1.6526 | 0.0 | 73.82 Neigh | 0.28304 | 0.28304 | 0.28304 | 0.0 | 12.64 Comm | 0.083618 | 0.083618 | 0.083618 | 0.0 | 3.74 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.06 Other | | 0.2178 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 489731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489731 -1964.3656 -1964.3656 -4342.9306 1194.7478 -853.64977 -13369.89 -1964.3656 0 489800 -1964.4155 -1964.4155 -242.56916 -694.52828 -57.179113 23.999909 -1964.4155 0 489900 -1964.4168 -1964.4168 11.688013 13.838651 -4.5744891 25.799878 -1964.4168 0 490000 -1964.4168 -1964.4168 -16.608707 -2.5567326 -18.969878 -28.29951 -1964.4168 0 490100 -1964.4168 -1964.4168 3.6446946 1.5244236 1.6606784 7.7489818 -1964.4168 0 490200 -1964.4168 -1964.4168 3.3682913 1.1401213 2.4680308 6.4967218 -1964.4168 0 490300 -1964.4168 -1964.4168 0.069588171 0.096318773 0.015846643 0.096599098 -1964.4168 0 490400 -1964.4168 -1964.4168 0.037657043 0.077765706 0.013625853 0.021579569 -1964.4168 0 490411 -1964.4168 -1964.4168 -0.032466366 -0.010881345 -0.037672792 -0.048844961 -1964.4168 0 Loop time of 1.60956 on 1 procs for 680 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 = -1964.36555378 -1964.41677272 -1964.41677272 Force two-norm initial, final = 12.2055 9.02931e-05 Force max component initial, final = 11.6299 4.24885e-05 Final line search alpha, max atom move = 1 4.24885e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1099 | 1.1099 | 1.1099 | 0.0 | 68.96 Neigh | 0.26273 | 0.26273 | 0.26273 | 0.0 | 16.32 Comm | 0.059551 | 0.059551 | 0.059551 | 0.0 | 3.70 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.05 Other | | 0.1763 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 196 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 : 490411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490411 -1965.252 -1965.252 -5066.3679 1361.3091 -974.21099 -15586.202 -1965.252 0 490500 -1965.322 -1965.322 199.76988 -45.873531 462.30165 182.88153 -1965.322 0 490600 -1965.323 -1965.323 -17.64351 -25.669643 -15.746291 -11.514597 -1965.323 0 490700 -1965.323 -1965.323 15.535668 14.456453 28.562236 3.5883163 -1965.323 0 490800 -1965.323 -1965.323 -2.2084813 -3.0770612 -0.32396832 -3.2244142 -1965.323 0 490900 -1965.323 -1965.323 0.29655935 0.1137733 0.33635706 0.43954769 -1965.323 0 491000 -1965.323 -1965.323 -0.012998441 0.072832469 -0.077707448 -0.034120345 -1965.323 0 491100 -1965.323 -1965.323 -0.0025042832 -0.00099702119 -0.0035051938 -0.0030106347 -1965.323 0 491112 -1965.323 -1965.323 -0.0054676346 -0.0055947723 -0.0034467121 -0.0073614193 -1965.323 0 Loop time of 2.03851 on 1 procs for 701 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 = -1965.25195809 -1965.32298231 -1965.32298231 Force two-norm initial, final = 14.2322 8.60519e-06 Force max component initial, final = 13.5531 6.40131e-06 Final line search alpha, max atom move = 1 6.40131e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 72.05 Neigh | 0.29837 | 0.29837 | 0.29837 | 0.0 | 14.64 Comm | 0.069844 | 0.069844 | 0.069844 | 0.0 | 3.43 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.04 Other | | 0.2005 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 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 : 491112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491112 -1966.2741 -1966.2741 -5728.3508 1372.7185 -1134.6151 -17423.156 -1966.2741 0 491200 -1966.3643 -1966.3643 151.60017 341.85844 291.56423 -178.62218 -1966.3643 0 491300 -1966.3651 -1966.3651 5.0075947 -20.214108 27.031967 8.2049261 -1966.3651 0 491400 -1966.3651 -1966.3651 5.2218442 29.12436 -17.186871 3.7280438 -1966.3651 0 491500 -1966.3651 -1966.3651 3.188281 11.327582 -0.58312174 -1.1796172 -1966.3651 0 491600 -1966.3651 -1966.3651 -0.15968197 0.17436732 -0.49268194 -0.16073129 -1966.3651 0 491622 -1966.3651 -1966.3651 -0.3756004 -0.047619418 0.28502446 -1.3642062 -1966.3651 0 Loop time of 1.05457 on 1 procs for 510 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 = -1966.27411953 -1966.3651281 -1966.3651281 Force two-norm initial, final = 15.9093 0.00132088 Force max component initial, final = 15.1445 0.00118583 Final line search alpha, max atom move = 1 0.00118583 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69264 | 0.69264 | 0.69264 | 0.0 | 65.68 Neigh | 0.22723 | 0.22723 | 0.22723 | 0.0 | 21.55 Comm | 0.043086 | 0.043086 | 0.043086 | 0.0 | 4.09 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.05 Other | | 0.09089 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 491622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491622 -1967.4032 -1967.4032 -6138.3315 1295.2828 -1160.0175 -18550.26 -1967.4032 0 491700 -1967.507 -1967.507 -1265.6723 -2341.3845 -1060.5544 -395.07802 -1967.507 0 491800 -1967.5088 -1967.5088 -14.568748 14.592715 -16.893336 -41.405622 -1967.5088 0 491900 -1967.5088 -1967.5088 7.4757938 4.968726 8.3972585 9.0613968 -1967.5088 0 492000 -1967.5088 -1967.5088 -4.0820164 -0.93588027 -8.7027038 -2.6074652 -1967.5088 0 492100 -1967.5088 -1967.5088 1.5707191 0.3706236 2.4749214 1.8666124 -1967.5088 0 492200 -1967.5088 -1967.5088 -0.12302387 0.036339582 -0.083481057 -0.32193012 -1967.5088 0 492300 -1967.5088 -1967.5088 -0.89836239 -0.79070064 -0.88089755 -1.023489 -1967.5088 0 492400 -1967.5088 -1967.5088 0.0015332788 0.0053557684 0.0051464409 -0.005902373 -1967.5088 0 492500 -1967.5088 -1967.5088 1.0146779e-06 -7.3054959e-06 3.0756536e-06 7.2738761e-06 -1967.5088 0 492600 -1967.5088 -1967.5088 -6.4221024e-09 -2.1159236e-08 9.8172928e-09 -7.9243637e-09 -1967.5088 0 492617 -1967.5088 -1967.5088 3.493161e-10 -7.644712e-08 6.650946e-08 1.0985609e-08 -1967.5088 0 Loop time of 1.87471 on 1 procs for 995 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 = -1967.40318651 -1967.508811 -1967.508811 Force two-norm initial, final = 16.9389 9.26138e-11 Force max component initial, final = 16.1171 6.63823e-11 Final line search alpha, max atom move = 1 6.63823e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 73.27 Neigh | 0.24454 | 0.24454 | 0.24454 | 0.0 | 13.04 Comm | 0.073394 | 0.073394 | 0.073394 | 0.0 | 3.91 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.06 Other | | 0.1818 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 492617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492617 -1968.5756 -1968.5756 -6176.3715 1124.2584 -1062.0644 -18591.309 -1968.5756 0 492700 -1968.6826 -1968.6826 -685.14982 -1281.7899 69.537475 -843.197 -1968.6826 0 492800 -1968.6836 -1968.6836 -90.691499 57.357396 -213.7634 -115.6685 -1968.6836 0 492900 -1968.6836 -1968.6836 -58.645957 -26.265927 -29.706757 -119.96519 -1968.6836 0 493000 -1968.6836 -1968.6836 0.35094319 1.2031647 0.019819881 -0.17015507 -1968.6836 0 493100 -1968.6836 -1968.6836 -0.026181086 -0.095200906 -0.087302618 0.10396027 -1968.6836 0 493200 -1968.6836 -1968.6836 -4.4721333e-05 -0.0062749192 0.0083997486 -0.0022589934 -1968.6836 0 493300 -1968.6836 -1968.6836 8.5998979e-05 -3.2767736e-05 -0.00014081225 0.00043157692 -1968.6836 0 493400 -1968.6836 -1968.6836 -1.280913e-07 -3.0440198e-07 2.2425327e-08 -1.0229724e-07 -1968.6836 0 493442 -1968.6836 -1968.6836 -2.0705581e-07 -4.5716315e-08 -2.9078393e-07 -2.8466719e-07 -1968.6836 0 Loop time of 1.66671 on 1 procs for 825 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 = -1968.57563576 -1968.68364843 -1968.68364843 Force two-norm initial, final = 16.9762 3.68753e-10 Force max component initial, final = 16.1454 2.52431e-10 Final line search alpha, max atom move = 1 2.52431e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 70.61 Neigh | 0.26208 | 0.26208 | 0.26208 | 0.0 | 15.72 Comm | 0.065809 | 0.065809 | 0.065809 | 0.0 | 3.95 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.07 Other | | 0.1606 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 206 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 : 493442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493442 -1969.6822 -1969.6822 -5745.185 736.31733 -894.90208 -17076.97 -1969.6822 0 493500 -1969.7714 -1969.7714 -4.1322535 686.96299 -1354.9872 655.62742 -1969.7714 0 493600 -1969.7736 -1969.7736 -151.75957 -95.601925 -423.31954 63.642747 -1969.7736 0 493700 -1969.7737 -1969.7737 -45.624213 -37.172242 -40.101718 -59.598678 -1969.7737 0 493800 -1969.7737 -1969.7737 3.6240569 -15.213323 15.627903 10.457591 -1969.7737 0 493900 -1969.7737 -1969.7737 2.0769491 -9.6788834 10.605031 5.3046998 -1969.7737 0 494000 -1969.7737 -1969.7737 -0.05462783 -0.0800758 -0.57230302 0.48849534 -1969.7737 0 494100 -1969.7737 -1969.7737 0.03574256 0.038866259 0.082608584 -0.014247162 -1969.7737 0 494148 -1969.7737 -1969.7737 0.012562407 0.015629816 0.0066256953 0.015431711 -1969.7737 0 Loop time of 1.33443 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.68216445 -1969.77370486 -1969.77370486 Force two-norm initial, final = 15.5833 4.22938e-05 Force max component initial, final = 14.8236 1.35602e-05 Final line search alpha, max atom move = 1 1.35602e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90578 | 0.90578 | 0.90578 | 0.0 | 67.88 Neigh | 0.25834 | 0.25834 | 0.25834 | 0.0 | 19.36 Comm | 0.05408 | 0.05408 | 0.05408 | 0.0 | 4.05 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.06 Other | | 0.1153 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 494148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494148 -1970.562 -1970.562 -4542.4121 173.22534 -568.49281 -13231.969 -1970.562 0 494200 -1970.6141 -1970.6141 209.92547 155.73065 206.98427 267.06149 -1970.6141 0 494300 -1970.6165 -1970.6165 6.5324868 -40.653605 -83.230099 143.48116 -1970.6165 0 494400 -1970.6166 -1970.6166 -26.624018 -21.666097 -18.18151 -40.024446 -1970.6166 0 494500 -1970.6166 -1970.6166 -6.4777021 -6.0730665 -12.482415 -0.87762461 -1970.6166 0 494600 -1970.6166 -1970.6166 -0.22503255 2.1285385 -1.2389561 -1.56468 -1970.6166 0 494700 -1970.6166 -1970.6166 0.38016709 1.2860844 -0.14377853 -0.0018045803 -1970.6166 0 494800 -1970.6166 -1970.6166 -0.011997697 0.067152638 -0.09467797 -0.0084677586 -1970.6166 0 494900 -1970.6166 -1970.6166 -0.0022519659 -0.0021592113 -0.0027813257 -0.0018153607 -1970.6166 0 495000 -1970.6166 -1970.6166 -5.6835404e-07 -7.4841948e-07 -8.8932164e-07 -6.7321002e-08 -1970.6166 0 495072 -1970.6166 -1970.6166 2.7559593e-08 2.305295e-08 1.6513173e-08 4.3112658e-08 -1970.6166 0 Loop time of 1.80428 on 1 procs for 924 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 = -1970.56204997 -1970.61656371 -1970.61656371 Force two-norm initial, final = 12.0679 6.77169e-11 Force max component initial, final = 11.4814 3.74113e-11 Final line search alpha, max atom move = 1 3.74113e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3655 | 1.3655 | 1.3655 | 0.0 | 75.68 Neigh | 0.19429 | 0.19429 | 0.19429 | 0.0 | 10.77 Comm | 0.075844 | 0.075844 | 0.075844 | 0.0 | 4.20 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.06 Other | | 0.1673 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 495072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495072 -1971.0292 -1971.0292 -2328.0205 -312.10303 114.84978 -6786.8083 -1971.0292 0 495100 -1971.0422 -1971.0422 -227.79066 -154.36604 -328.46554 -200.54039 -1971.0422 0 495200 -1971.0432 -1971.0432 1.5414824 14.232353 9.4701475 -19.078054 -1971.0432 0 495300 -1971.0432 -1971.0432 15.971658 19.398917 23.953604 4.5624523 -1971.0432 0 495400 -1971.0432 -1971.0432 -1.0752504 -0.69392981 -1.861576 -0.67024538 -1971.0432 0 495500 -1971.0432 -1971.0432 -0.23988243 -0.50634091 -0.084410924 -0.12889546 -1971.0432 0 495600 -1971.0432 -1971.0432 -0.13250765 -0.33934051 0.016013861 -0.074196311 -1971.0432 0 495700 -1971.0432 -1971.0432 -0.0050307592 -0.020924444 0.014410655 -0.0085784883 -1971.0432 0 495800 -1971.0432 -1971.0432 0.036270079 -0.0075803572 0.13838377 -0.021993181 -1971.0432 0 495900 -1971.0432 -1971.0432 -1.2137124e-05 -2.7536343e-05 -1.5978286e-05 7.103257e-06 -1971.0432 0 496000 -1971.0432 -1971.0432 -1.0064513e-07 1.4606533e-07 -5.7956622e-07 1.3156551e-07 -1971.0432 0 496100 -1971.0432 -1971.0432 -9.8480671e-09 5.253401e-08 5.3641791e-08 -1.3572e-07 -1971.0432 0 496112 -1971.0432 -1971.0432 -1.9216908e-07 -1.9340915e-07 -2.1393858e-07 -1.691595e-07 -1971.0432 0 Loop time of 2.48641 on 1 procs for 1040 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 = -1971.02918664 -1971.04321666 -1971.04321666 Force two-norm initial, final = 6.19636 2.92341e-10 Force max component initial, final = 5.88715 1.85552e-10 Final line search alpha, max atom move = 1 1.85552e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8979 | 1.8979 | 1.8979 | 0.0 | 76.33 Neigh | 0.25715 | 0.25715 | 0.25715 | 0.0 | 10.34 Comm | 0.09472 | 0.09472 | 0.09472 | 0.0 | 3.81 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.01 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.05 Other | | 0.2351 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 496112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496112 -1970.9599 -1970.9599 440.54131 -971.05285 890.7194 1401.9574 -1970.9599 0 496200 -1970.9605 -1970.9605 4.199928 9.2797496 -2.522385 5.8424196 -1970.9605 0 496300 -1970.9605 -1970.9605 2.9746625 4.1463843 -1.1731116 5.9507148 -1970.9605 0 496400 -1970.9605 -1970.9605 0.41548005 -0.62472925 -0.11736157 1.988531 -1970.9605 0 496500 -1970.9605 -1970.9605 -0.037027184 -0.10084964 -0.1142741 0.10404219 -1970.9605 0 496600 -1970.9605 -1970.9605 0.0016189566 0.0030089762 0.0065141844 -0.0046662908 -1970.9605 0 496700 -1970.9605 -1970.9605 0.012477216 0.013169327 0.010838345 0.013423976 -1970.9605 0 496800 -1970.9605 -1970.9605 5.4329887e-05 0.00018894732 0.0001575015 -0.00018345917 -1970.9605 0 496900 -1970.9605 -1970.9605 6.6173214e-07 -2.4103964e-07 1.7599492e-06 4.662869e-07 -1970.9605 0 496920 -1970.9605 -1970.9605 -5.3403661e-08 -4.3133758e-07 -9.0103333e-07 1.1721599e-06 -1970.9605 0 Loop time of 1.67412 on 1 procs for 808 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 = -1970.95989008 -1970.96049625 -1970.96049625 Force two-norm initial, final = 1.71416 1.34233e-09 Force max component initial, final = 1.21594 1.01662e-09 Final line search alpha, max atom move = 1 1.01662e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3491 | 1.3491 | 1.3491 | 0.0 | 80.59 Neigh | 0.090095 | 0.090095 | 0.090095 | 0.0 | 5.38 Comm | 0.055515 | 0.055515 | 0.055515 | 0.0 | 3.32 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.06 Other | | 0.1782 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 496920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496920 -1970.3838 -1970.3838 3118.1445 -1702.986 1632.8253 9424.5941 -1970.3838 0 497000 -1970.4084 -1970.4084 -56.67339 -36.479552 -39.945129 -93.59549 -1970.4084 0 497100 -1970.4088 -1970.4088 -7.8929223 -9.0247965 -6.7927108 -7.8612595 -1970.4088 0 497200 -1970.4088 -1970.4088 0.59544048 19.879492 0.22888404 -18.322055 -1970.4088 0 497300 -1970.4088 -1970.4088 0.66741069 1.2076007 0.28621436 0.508417 -1970.4088 0 497400 -1970.4088 -1970.4088 0.0358525 0.045708781 -0.097613712 0.15946243 -1970.4088 0 497482 -1970.4088 -1970.4088 -0.086727768 -0.17440797 -0.0084408616 -0.077334476 -1970.4088 0 Loop time of 1.41323 on 1 procs for 562 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 = -1970.38380723 -1970.40879767 -1970.40879767 Force two-norm initial, final = 8.84228 0.000170086 Force max component initial, final = 8.17429 0.000151318 Final line search alpha, max atom move = 1 0.000151318 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9179 | 0.9179 | 0.9179 | 0.0 | 64.95 Neigh | 0.30488 | 0.30488 | 0.30488 | 0.0 | 21.57 Comm | 0.070268 | 0.070268 | 0.070268 | 0.0 | 4.97 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.04 Other | | 0.1195 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 181 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 : 497482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497482 -1969.4705 -1969.4705 5415.1604 -1824.2387 2208.8893 15860.831 -1969.4705 0 497500 -1969.5272 -1969.5272 196.40755 -287.46999 926.08664 -49.394016 -1969.5272 0 497600 -1969.5354 -1969.5354 -19.714344 18.078062 -62.05156 -15.169532 -1969.5354 0 497700 -1969.5356 -1969.5356 5.4239358 11.760748 -12.971257 17.482316 -1969.5356 0 497800 -1969.5356 -1969.5356 23.370661 3.8191983 50.486141 15.806642 -1969.5356 0 497900 -1969.5356 -1969.5356 2.8353553 8.5425554 4.2609296 -4.2974191 -1969.5356 0 498000 -1969.5356 -1969.5356 -0.80145225 -0.26073173 -1.3189642 -0.82466084 -1969.5356 0 498100 -1969.5356 -1969.5356 0.06970206 0.28020655 -0.038267767 -0.032832601 -1969.5356 0 498200 -1969.5356 -1969.5356 0.050814123 0.077085981 0.035698535 0.039657854 -1969.5356 0 498300 -1969.5356 -1969.5356 0.0013849328 -0.00068326722 -0.019206135 0.024044201 -1969.5356 0 498400 -1969.5356 -1969.5356 0.0001060991 8.9893828e-05 9.9808565e-05 0.00012859489 -1969.5356 0 498500 -1969.5356 -1969.5356 -1.5476103e-07 5.0314054e-07 -3.6889284e-07 -5.985308e-07 -1969.5356 0 498600 -1969.5356 -1969.5356 6.511459e-09 9.0421559e-08 -4.3730728e-08 -2.7156454e-08 -1969.5356 0 498669 -1969.5356 -1969.5356 5.0140243e-08 4.6912338e-09 2.9721466e-08 1.1600803e-07 -1969.5356 0 Loop time of 2.48309 on 1 procs for 1187 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 = -1969.4704713 -1969.53561002 -1969.53561002 Force two-norm initial, final = 14.655 1.10641e-10 Force max component initial, final = 13.7592 1.00629e-10 Final line search alpha, max atom move = 1 1.00629e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8639 | 1.8639 | 1.8639 | 0.0 | 75.06 Neigh | 0.2793 | 0.2793 | 0.2793 | 0.0 | 11.25 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 4.32 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.05 Other | | 0.2311 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 498669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498669 -1968.419 -1968.419 6394.4332 -2136.9184 2330.9443 18989.274 -1968.419 0 498700 -1968.5038 -1968.5038 482.69544 1618.0551 1317.5807 -1487.5495 -1968.5038 0 498800 -1968.5096 -1968.5096 311.14042 418.89356 378.28284 136.24486 -1968.5096 0 498900 -1968.5102 -1968.5102 39.190753 6.5947066 74.364893 36.61266 -1968.5102 0 499000 -1968.5102 -1968.5102 0.54593922 1.4899971 -0.071275991 0.21909652 -1968.5102 0 499100 -1968.5102 -1968.5102 2.3320378 3.4873688 1.25434 2.2544048 -1968.5102 0 499200 -1968.5102 -1968.5102 -0.19209649 -0.11140397 -0.095769097 -0.36911641 -1968.5102 0 499300 -1968.5102 -1968.5102 0.0059732533 -0.0065961696 0.013231835 0.011284094 -1968.5102 0 499400 -1968.5102 -1968.5102 0.00039595429 0.012272315 -0.014206122 0.0031216701 -1968.5102 0 499500 -1968.5102 -1968.5102 -2.3894619e-06 -2.0047412e-06 -3.4532445e-06 -1.7104001e-06 -1968.5102 0 499600 -1968.5102 -1968.5102 -1.7708209e-07 -1.3008018e-07 -3.6097704e-07 -4.0189047e-08 -1968.5102 0 499623 -1968.5102 -1968.5102 2.5346736e-08 3.3648127e-08 -1.1680436e-07 1.5919644e-07 -1968.5102 0 Loop time of 2.17417 on 1 procs for 954 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 = -1968.41898153 -1968.51020037 -1968.51020037 Force two-norm initial, final = 17.5111 1.8449e-10 Force max component initial, final = 16.4783 1.38137e-10 Final line search alpha, max atom move = 1 1.38137e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5929 | 1.5929 | 1.5929 | 0.0 | 73.26 Neigh | 0.25226 | 0.25226 | 0.25226 | 0.0 | 11.60 Comm | 0.085622 | 0.085622 | 0.085622 | 0.0 | 3.94 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.05 Other | | 0.2421 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 167 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 : 499623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499623 -1967.8415 -1967.8415 3909.7577 870.10922 -618.24093 11477.405 -1967.8415 0 499700 -1967.8754 -1967.8754 -362.09016 -330.12659 317.85801 -1074.0019 -1967.8754 0 499800 -1967.8757 -1967.8757 32.155743 37.602142 23.553097 35.31199 -1967.8757 0 499900 -1967.8757 -1967.8757 12.87072 77.973179 0.55836055 -39.91938 -1967.8757 0 500000 -1967.8757 -1967.8757 -0.25553276 -0.18406699 -0.19692843 -0.38560287 -1967.8757 0 500097 -1967.8757 -1967.8757 0.14464195 0.42449794 -0.12692266 0.13635059 -1967.8757 0 Loop time of 1.35087 on 1 procs for 474 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 = -1967.84147943 -1967.87572769 -1967.87572769 Force two-norm initial, final = 10.4909 0.000417914 Force max component initial, final = 9.96355 0.000368596 Final line search alpha, max atom move = 1 0.000368596 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93084 | 0.93084 | 0.93084 | 0.0 | 68.91 Neigh | 0.229 | 0.229 | 0.229 | 0.0 | 16.95 Comm | 0.055759 | 0.055759 | 0.055759 | 0.0 | 4.13 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.04 Other | | 0.1346 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 500097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500097 -1966.6977 -1966.6977 6749.1093 -2114.2182 1870.3421 20491.204 -1966.6977 0 500100 -1966.7152 -1966.7152 8535.5777 3461.931 582.49246 21562.31 -1966.7152 0 500200 -1966.8005 -1966.8005 -149.31524 -157.96986 -380.92657 90.950726 -1966.8005 0 500300 -1966.8012 -1966.8012 6.3888078 51.631181 1.4010696 -33.865828 -1966.8012 0 500400 -1966.8013 -1966.8013 -3.4173161 -5.6932748 -5.2918119 0.73313833 -1966.8013 0 500500 -1966.8013 -1966.8013 -2.3544239 -4.275627 -4.5300499 1.742405 -1966.8013 0 500600 -1966.8013 -1966.8013 2.9564705 4.5590838 0.8374946 3.4728332 -1966.8013 0 500700 -1966.8013 -1966.8013 -2.7717929 -1.7113292 -3.3313861 -3.2726635 -1966.8013 0 500800 -1966.8013 -1966.8013 0.083513694 -0.48393578 -0.39473456 1.1292114 -1966.8013 0 500900 -1966.8013 -1966.8013 0.019142884 0.01770751 0.038426291 0.0012948503 -1966.8013 0 500955 -1966.8013 -1966.8013 -0.0029841129 -0.0051217381 -0.0041509759 0.00032037538 -1966.8013 0 Loop time of 1.62056 on 1 procs for 858 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 = -1966.69767573 -1966.80127078 -1966.80127078 Force two-norm initial, final = 18.8153 8.63331e-06 Force max component initial, final = 17.7928 4.44966e-06 Final line search alpha, max atom move = 1 4.44966e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1686 | 1.1686 | 1.1686 | 0.0 | 72.11 Neigh | 0.25559 | 0.25559 | 0.25559 | 0.0 | 15.77 Comm | 0.060959 | 0.060959 | 0.060959 | 0.0 | 3.76 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1342 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 236 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 : 500955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500955 -1965.7336 -1965.7336 6315.5696 -1895.4448 1687.8952 19154.258 -1965.7336 0 501000 -1965.8176 -1965.8176 -83.233358 -1044.5016 1620.0927 -825.29122 -1965.8176 0 501100 -1965.8221 -1965.8221 -14.19642 -146.60383 63.065655 40.948914 -1965.8221 0 501200 -1965.8222 -1965.8222 -1.8784101 10.811483 22.440911 -38.887623 -1965.8222 0 501300 -1965.8222 -1965.8222 -4.8126926 1.8999243 -3.8240163 -12.513986 -1965.8222 0 501400 -1965.8222 -1965.8222 1.2122394 -2.7005271 0.14184164 6.1954037 -1965.8222 0 501500 -1965.8222 -1965.8222 -0.017765579 -0.13333574 0.016016446 0.064022561 -1965.8222 0 501600 -1965.8222 -1965.8222 -0.13742693 0.43619895 -0.39867755 -0.44980217 -1965.8222 0 501700 -1965.8222 -1965.8222 -0.00036156453 -0.00069608684 -4.2663304e-05 -0.00034594344 -1965.8222 0 501800 -1965.8222 -1965.8222 0.00017512616 -0.0001096227 0.00027148708 0.00036351409 -1965.8222 0 501889 -1965.8222 -1965.8222 -2.7174045e-07 -2.0875454e-07 -3.187121e-07 -2.8775471e-07 -1965.8222 0 Loop time of 1.72965 on 1 procs for 934 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.73359176 -1965.82218729 -1965.82218729 Force two-norm initial, final = 17.5537 5.03542e-10 Force max component initial, final = 16.6389 2.76957e-10 Final line search alpha, max atom move = 1 2.76957e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2696 | 1.2696 | 1.2696 | 0.0 | 73.40 Neigh | 0.24137 | 0.24137 | 0.24137 | 0.0 | 13.95 Comm | 0.064947 | 0.064947 | 0.064947 | 0.0 | 3.75 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.06 Other | | 0.1525 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 219 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 : 501889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501889 -1964.9072 -1964.9072 5479.8779 -1688.868 1455.0805 16673.421 -1964.9072 0 501900 -1964.9617 -1964.9617 -864.68282 -654.99129 -1210.7352 -728.32196 -1964.9617 0 502000 -1964.9745 -1964.9745 317.42739 89.856386 523.37125 339.05455 -1964.9745 0 502100 -1964.9747 -1964.9747 1.8778357 -27.332398 27.658 5.3079052 -1964.9747 0 502200 -1964.9748 -1964.9748 -5.1409824 17.035252 -11.924656 -20.533544 -1964.9748 0 502300 -1964.9748 -1964.9748 1.0200322 1.0124486 1.0453907 1.0022573 -1964.9748 0 502400 -1964.9748 -1964.9748 0.052613919 0.13885799 -0.1535869 0.17257066 -1964.9748 0 502500 -1964.9748 -1964.9748 0.020242077 0.033313322 -0.00092011749 0.028333025 -1964.9748 0 502600 -1964.9748 -1964.9748 -0.0016757132 -0.0020326421 -0.0026575469 -0.00033695079 -1964.9748 0 502629 -1964.9748 -1964.9748 0.012066476 0.014534491 0.010457141 0.011207796 -1964.9748 0 Loop time of 1.64815 on 1 procs for 740 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 = -1964.90719642 -1964.97475499 -1964.97475499 Force two-norm initial, final = 15.2784 1.84152e-05 Force max component initial, final = 14.4897 1.26363e-05 Final line search alpha, max atom move = 1 1.26363e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2043 | 1.2043 | 1.2043 | 0.0 | 73.07 Neigh | 0.24552 | 0.24552 | 0.24552 | 0.0 | 14.90 Comm | 0.053598 | 0.053598 | 0.053598 | 0.0 | 3.25 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.05 Other | | 0.1437 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 502629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502629 -1964.2298 -1964.2298 4460.7652 -1549.9398 1148.0809 13784.154 -1964.2298 0 502700 -1964.2758 -1964.2758 -125.93565 97.395344 -13.052764 -462.14952 -1964.2758 0 502800 -1964.2763 -1964.2763 -54.545434 -49.775751 -54.639053 -59.221497 -1964.2763 0 502900 -1964.2764 -1964.2764 -7.3789225 19.105272 -55.224445 13.982405 -1964.2764 0 503000 -1964.2764 -1964.2764 0.85566244 5.2768501 -3.8628107 1.152948 -1964.2764 0 503100 -1964.2764 -1964.2764 -4.8888591 -6.6929418 -2.7923182 -5.1813174 -1964.2764 0 503200 -1964.2764 -1964.2764 0.13172019 -0.30333613 0.1502723 0.5482244 -1964.2764 0 503300 -1964.2764 -1964.2764 0.16262001 -0.050362547 0.004683333 0.53353924 -1964.2764 0 503400 -1964.2764 -1964.2764 -0.25846547 -0.043386657 -0.23931222 -0.49269754 -1964.2764 0 503500 -1964.2764 -1964.2764 -0.085694179 -0.053765259 -0.061996806 -0.14132047 -1964.2764 0 503600 -1964.2764 -1964.2764 -0.0099470284 -0.041316695 0.0082217747 0.0032538345 -1964.2764 0 503700 -1964.2764 -1964.2764 0.0011111778 0.0011109607 0.0011138941 0.0011086787 -1964.2764 0 503800 -1964.2764 -1964.2764 -4.897188e-08 8.7334026e-08 6.1132629e-08 -2.9538229e-07 -1964.2764 0 503900 -1964.2764 -1964.2764 -4.7638336e-08 1.5768017e-07 -1.0968865e-07 -1.9090653e-07 -1964.2764 0 503928 -1964.2764 -1964.2764 -1.9620715e-08 -2.5520673e-08 3.2723677e-08 -6.606515e-08 -1964.2764 0 Loop time of 3.83528 on 1 procs for 1299 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 = -1964.22983754 -1964.27636691 -1964.27636691 Force two-norm initial, final = 12.6362 7.39302e-11 Force max component initial, final = 11.9832 5.74328e-11 Final line search alpha, max atom move = 1 5.74328e-11 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7476 | 2.7476 | 2.7476 | 0.0 | 71.64 Neigh | 0.53514 | 0.53514 | 0.53514 | 0.0 | 13.95 Comm | 0.2106 | 0.2106 | 0.2106 | 0.0 | 5.49 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.04 Other | | 0.3402 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 243 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 : 503928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503928 -1963.7046 -1963.7046 3544.2693 -1209.8526 919.22451 10923.436 -1963.7046 0 504000 -1963.733 -1963.733 196.40536 393.2996 116.27413 79.64234 -1963.733 0 504100 -1963.7334 -1963.7334 5.2684256 5.3550223 -10.1926 20.642854 -1963.7334 0 504200 -1963.7334 -1963.7334 8.258834 29.819597 -19.038848 13.995753 -1963.7334 0 504300 -1963.7334 -1963.7334 0.04337006 0.13502918 0.0018076832 -0.0067266781 -1963.7334 0 504319 -1963.7334 -1963.7334 -0.29951206 -0.85788205 -0.90385052 0.86319638 -1963.7334 0 Loop time of 0.780174 on 1 procs for 391 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 = -1963.70462935 -1963.73342696 -1963.73342696 Force two-norm initial, final = 9.99633 0.00137174 Force max component initial, final = 9.49914 0.000786174 Final line search alpha, max atom move = 1 0.000786174 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52648 | 0.52648 | 0.52648 | 0.0 | 67.48 Neigh | 0.16253 | 0.16253 | 0.16253 | 0.0 | 20.83 Comm | 0.030414 | 0.030414 | 0.030414 | 0.0 | 3.90 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.05 Other | | 0.06026 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 149 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 : 504319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504319 -1963.331 -1963.331 2405.81 -1007.9589 613.76388 7611.6251 -1963.331 0 504400 -1963.3454 -1963.3454 -258.94737 -437.2735 181.58607 -521.15468 -1963.3454 0 504500 -1963.3456 -1963.3456 -21.879479 -65.359169 -75.220364 74.941095 -1963.3456 0 504600 -1963.3456 -1963.3456 -5.6537744 -2.3774999 -12.219755 -2.3640683 -1963.3456 0 504700 -1963.3456 -1963.3456 -2.5539453 -1.1352761 -6.0300863 -0.49647357 -1963.3456 0 504800 -1963.3456 -1963.3456 1.0585999 1.4679809 -0.010093158 1.717912 -1963.3456 0 504900 -1963.3456 -1963.3456 -0.19117565 0.60266211 -0.28467659 -0.89151247 -1963.3456 0 505000 -1963.3456 -1963.3456 -0.42253475 -0.964928 -0.051249832 -0.25142642 -1963.3456 0 505100 -1963.3456 -1963.3456 -0.1108057 -0.52405547 0.3357822 -0.14414384 -1963.3456 0 505147 -1963.3456 -1963.3456 0.014285128 0.02073673 0.0098572884 0.012261364 -1963.3456 0 Loop time of 1.47775 on 1 procs for 828 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 = -1963.33101875 -1963.34558786 -1963.34558786 Force two-norm initial, final = 6.98888 2.8467e-05 Force max component initial, final = 6.62079 1.80409e-05 Final line search alpha, max atom move = 1 1.80409e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 74.28 Neigh | 0.17359 | 0.17359 | 0.17359 | 0.0 | 11.75 Comm | 0.066292 | 0.066292 | 0.066292 | 0.0 | 4.49 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.06 Other | | 0.1392 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 166 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 : 505147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505147 -1963.1073 -1963.1073 1542.4829 -424.60209 401.90263 4650.1482 -1963.1073 0 505200 -1963.1125 -1963.1125 -69.869036 64.509252 184.08327 -458.19962 -1963.1125 0 505300 -1963.1127 -1963.1127 -7.2450552 -9.9196167 15.57332 -27.388869 -1963.1127 0 505400 -1963.1127 -1963.1127 8.8371005 14.100036 16.918581 -4.5073156 -1963.1127 0 505500 -1963.1127 -1963.1127 0.71161884 0.01332448 0.78962386 1.3319082 -1963.1127 0 505600 -1963.1127 -1963.1127 -0.050784366 0.12178439 0.02265997 -0.29679746 -1963.1127 0 505700 -1963.1127 -1963.1127 -0.11538284 -0.10897019 -0.25941695 0.022238628 -1963.1127 0 505800 -1963.1127 -1963.1127 0.090723885 0.085358853 0.13492555 0.051887252 -1963.1127 0 505900 -1963.1127 -1963.1127 0.0015763019 0.0069418243 -0.015035909 0.012822991 -1963.1127 0 506000 -1963.1127 -1963.1127 6.923452e-06 -0.00011252753 0.00017766836 -4.4370472e-05 -1963.1127 0 506100 -1963.1127 -1963.1127 1.2026088e-06 5.232038e-06 -4.4532006e-06 2.8289891e-06 -1963.1127 0 506200 -1963.1127 -1963.1127 -5.4281467e-08 -1.8531905e-08 -7.8528585e-08 -6.578391e-08 -1963.1127 0 506256 -1963.1127 -1963.1127 -2.9059887e-08 -6.3827478e-08 -2.1871315e-08 -1.4808666e-09 -1963.1127 0 Loop time of 2.02263 on 1 procs for 1109 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 = -1963.10729036 -1963.11268867 -1963.11268867 Force two-norm initial, final = 4.24799 6.6538e-11 Force max component initial, final = 4.04552 5.55351e-11 Final line search alpha, max atom move = 1 5.55351e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5746 | 1.5746 | 1.5746 | 0.0 | 77.85 Neigh | 0.13936 | 0.13936 | 0.13936 | 0.0 | 6.89 Comm | 0.094269 | 0.094269 | 0.094269 | 0.0 | 4.66 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.06 Other | | 0.213 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506256 -1963.0316 -1963.0316 521.9003 -190.75952 167.44195 1589.0185 -1963.0316 0 506300 -1963.0322 -1963.0322 -14.387382 76.061493 -59.212711 -60.01093 -1963.0322 0 506400 -1963.0323 -1963.0323 4.1675293 8.7127245 -1.1003574 4.8902209 -1963.0323 0 506500 -1963.0323 -1963.0323 -0.1454387 2.0767645 -0.72768148 -1.7853991 -1963.0323 0 506600 -1963.0323 -1963.0323 -0.098136853 -0.15022101 -0.21949491 0.075305359 -1963.0323 0 506700 -1963.0323 -1963.0323 0.0099414202 0.030346387 0.065376139 -0.065898265 -1963.0323 0 506800 -1963.0323 -1963.0323 0.0010368014 -0.0014645513 -0.00012417968 0.0046991352 -1963.0323 0 506900 -1963.0323 -1963.0323 0.0087359829 0.01596387 0.0067003638 0.0035437153 -1963.0323 0 507000 -1963.0323 -1963.0323 -0.00014104633 -0.00034021666 5.7842166e-05 -0.0001407645 -1963.0323 0 507100 -1963.0323 -1963.0323 1.0756622e-06 7.2102244e-07 1.6033262e-06 9.0263808e-07 -1963.0323 0 507200 -1963.0323 -1963.0323 1.0705068e-08 -6.6210544e-09 8.8276034e-09 2.9908654e-08 -1963.0323 0 507221 -1963.0323 -1963.0323 -8.761911e-08 -9.0241898e-08 -6.7494388e-08 -1.0512104e-07 -1963.0323 0 Loop time of 1.76503 on 1 procs for 965 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 = -1963.03161037 -1963.03225619 -1963.03225619 Force two-norm initial, final = 1.45825 1.37767e-10 Force max component initial, final = 1.38256 9.14632e-11 Final line search alpha, max atom move = 1 9.14632e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4152 | 1.4152 | 1.4152 | 0.0 | 80.18 Neigh | 0.096303 | 0.096303 | 0.096303 | 0.0 | 5.46 Comm | 0.074543 | 0.074543 | 0.074543 | 0.0 | 4.22 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.05 Other | | 0.1778 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59988 ave 59988 max 59988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59988 Ave neighs/atom = 517.138 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507221 -1963.1042 -1963.1042 -475.07369 140.87282 -126.33407 -1439.7598 -1963.1042 0 507300 -1963.1046 -1963.1046 30.998456 57.950102 -25.893389 60.938655 -1963.1046 0 507400 -1963.1047 -1963.1047 3.1708813 2.7919724 2.0688662 4.6518051 -1963.1047 0 507500 -1963.1047 -1963.1047 0.35659844 -0.25885422 -1.097237 2.4258865 -1963.1047 0 507600 -1963.1047 -1963.1047 0.41586937 -0.1131419 0.60075133 0.75999868 -1963.1047 0 507700 -1963.1047 -1963.1047 0.068409988 0.027111328 0.14335777 0.034760864 -1963.1047 0 507800 -1963.1047 -1963.1047 0.0058054863 0.0049390822 0.009921164 0.0025562126 -1963.1047 0 507900 -1963.1047 -1963.1047 0.00045455125 0.0023441028 -0.0011733611 0.000192912 -1963.1047 0 508000 -1963.1047 -1963.1047 -2.7211188e-06 -1.6441644e-06 -4.1760228e-06 -2.3431693e-06 -1963.1047 0 508090 -1963.1047 -1963.1047 -3.4381876e-08 -1.6178729e-08 -5.0033139e-08 -3.6933759e-08 -1963.1047 0 Loop time of 1.76961 on 1 procs for 869 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 = -1963.10415159 -1963.10465663 -1963.10465663 Force two-norm initial, final = 1.31176 6.51553e-11 Force max component initial, final = 1.25275 4.35328e-11 Final line search alpha, max atom move = 1 4.35328e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4253 | 1.4253 | 1.4253 | 0.0 | 80.54 Neigh | 0.12526 | 0.12526 | 0.12526 | 0.0 | 7.08 Comm | 0.06949 | 0.06949 | 0.06949 | 0.0 | 3.93 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.05 Other | | 0.1485 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 508090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508090 -1963.3249 -1963.3249 -1318.1997 569.41576 -337.71212 -4186.3027 -1963.3249 0 508100 -1963.3284 -1963.3284 -2036.3549 -3499.1723 -1793.9072 -815.98509 -1963.3284 0 508200 -1963.3296 -1963.3296 0.4070906 6.9605795 0.69535211 -6.4346598 -1963.3296 0 508300 -1963.3296 -1963.3296 7.7766254 20.585781 13.326291 -10.582196 -1963.3296 0 508400 -1963.3296 -1963.3296 0.15707052 -0.079380949 0.35863453 0.19195797 -1963.3296 0 508500 -1963.3296 -1963.3296 0.084655796 -0.2244081 -0.44412098 0.92249647 -1963.3296 0 508600 -1963.3296 -1963.3296 0.047928286 -0.094813017 0.25612344 -0.01752557 -1963.3296 0 508700 -1963.3296 -1963.3296 -0.0035960412 -0.0072686801 0.01038152 -0.013900964 -1963.3296 0 508800 -1963.3296 -1963.3296 -0.0048194282 -0.0058527727 -0.0055596281 -0.0030458838 -1963.3296 0 508900 -1963.3296 -1963.3296 -1.2488178e-06 -2.0383374e-06 -1.3792726e-06 -3.2884339e-07 -1963.3296 0 508904 -1963.3296 -1963.3296 -3.0785536e-07 1.2515309e-06 -8.6340259e-08 -2.0887567e-06 -1963.3296 0 Loop time of 1.72491 on 1 procs for 814 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 = -1963.32487646 -1963.32959169 -1963.32959169 Force two-norm initial, final = 3.84444 2.14626e-09 Force max component initial, final = 3.64241 1.81739e-09 Final line search alpha, max atom move = 1 1.81739e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 75.30 Neigh | 0.15865 | 0.15865 | 0.15865 | 0.0 | 9.20 Comm | 0.060529 | 0.060529 | 0.060529 | 0.0 | 3.51 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.05 Other | | 0.2058 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 508904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508904 -1963.695 -1963.695 -2283.8039 819.469 -625.34558 -7045.5351 -1963.695 0 509000 -1963.7082 -1963.7082 -221.28818 -250.5909 -118.96316 -294.31049 -1963.7082 0 509100 -1963.7083 -1963.7083 2.8208212 2.5445307 12.228965 -6.3110323 -1963.7083 0 509200 -1963.7083 -1963.7083 -0.91936174 -5.7448401 -1.0640544 4.0508092 -1963.7083 0 509300 -1963.7083 -1963.7083 1.5487603 2.7973543 1.1036206 0.74530612 -1963.7083 0 509400 -1963.7083 -1963.7083 0.061744413 0.33575487 -0.34864319 0.19812156 -1963.7083 0 509500 -1963.7083 -1963.7083 -0.015335564 -0.0050789491 -0.015463063 -0.025464681 -1963.7083 0 509560 -1963.7083 -1963.7083 -0.0017690446 -0.0018019398 -0.0020432682 -0.0014619259 -1963.7083 0 Loop time of 1.35859 on 1 procs for 656 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 = -1963.69498037 -1963.70834367 -1963.70834367 Force two-norm initial, final = 6.45332 3.39136e-06 Force max component initial, final = 6.12954 1.77734e-06 Final line search alpha, max atom move = 1 1.77734e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96702 | 0.96702 | 0.96702 | 0.0 | 71.18 Neigh | 0.23945 | 0.23945 | 0.23945 | 0.0 | 17.63 Comm | 0.053897 | 0.053897 | 0.053897 | 0.0 | 3.97 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.05 Other | | 0.09744 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 509560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509560 -1964.2162 -1964.2162 -3112.1565 1067.8454 -786.465 -9617.8499 -1964.2162 0 509600 -1964.2409 -1964.2409 -233.95092 247.43054 -750.45947 -198.82383 -1964.2409 0 509700 -1964.242 -1964.242 -39.365044 -18.360167 -57.366752 -42.368214 -1964.242 0 509800 -1964.2421 -1964.2421 -0.57793893 -5.185443 5.7738955 -2.3222693 -1964.2421 0 509900 -1964.2421 -1964.2421 -0.92552635 -0.68643769 -1.3994173 -0.6907241 -1964.2421 0 510000 -1964.2421 -1964.2421 -0.66341574 -0.2356625 -0.29329683 -1.4612879 -1964.2421 0 510100 -1964.2421 -1964.2421 0.046813864 0.073815562 0.057592215 0.0090338135 -1964.2421 0 510200 -1964.2421 -1964.2421 0.0040619359 0.0071864209 0.0014568628 0.0035425239 -1964.2421 0 510300 -1964.2421 -1964.2421 -0.00021456878 7.265143e-06 -0.00044595991 -0.00020501157 -1964.2421 0 510400 -1964.2421 -1964.2421 -2.0269915e-07 -1.3818361e-07 -2.2517199e-07 -2.4474184e-07 -1964.2421 0 510451 -1964.2421 -1964.2421 2.167883e-08 3.3361052e-08 4.7948899e-08 -1.6273461e-08 -1964.2421 0 Loop time of 2.10611 on 1 procs for 891 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 = -1964.21616876 -1964.24206008 -1964.24206008 Force two-norm initial, final = 8.80876 1.25432e-10 Force max component initial, final = 8.36597 4.16986e-11 Final line search alpha, max atom move = 1 4.16986e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6136 | 1.6136 | 1.6136 | 0.0 | 76.62 Neigh | 0.22993 | 0.22993 | 0.22993 | 0.0 | 10.92 Comm | 0.080252 | 0.080252 | 0.080252 | 0.0 | 3.81 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.05 Other | | 0.181 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 510451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510451 -1964.8896 -1964.8896 -3977.517 1226.6447 -1017.2214 -12141.974 -1964.8896 0 510500 -1964.9293 -1964.9293 567.17193 -176.56315 799.81602 1078.2629 -1964.9293 0 510600 -1964.9315 -1964.9315 -13.091251 -94.107896 101.44263 -46.608486 -1964.9315 0 510700 -1964.9315 -1964.9315 11.004157 -1.6260826 33.272125 1.3664275 -1964.9315 0 510800 -1964.9315 -1964.9315 -24.217853 -44.988055 -1.21057 -26.454933 -1964.9315 0 510900 -1964.9315 -1964.9315 0.41496905 -0.96574931 1.4321453 0.77851113 -1964.9315 0 511000 -1964.9315 -1964.9315 -0.085757461 0.074193577 -0.10869551 -0.22277045 -1964.9315 0 511100 -1964.9315 -1964.9315 0.0082394088 0.018304028 0.0050301215 0.0013840765 -1964.9315 0 511200 -1964.9315 -1964.9315 6.7529514e-05 -0.0021756426 0.0029470979 -0.00056886673 -1964.9315 0 511300 -1964.9315 -1964.9315 -3.9897234e-07 -4.0430919e-07 -3.7723027e-07 -4.1537755e-07 -1964.9315 0 511359 -1964.9315 -1964.9315 6.1663662e-08 6.3527528e-08 4.0265317e-08 8.119814e-08 -1964.9315 0 Loop time of 2.06098 on 1 procs for 908 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 = -1964.88963694 -1964.93153823 -1964.93153823 Force two-norm initial, final = 11.1131 1.52357e-10 Force max component initial, final = 10.559 7.06128e-11 Final line search alpha, max atom move = 1 7.06128e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 70.78 Neigh | 0.35445 | 0.35445 | 0.35445 | 0.0 | 17.20 Comm | 0.073589 | 0.073589 | 0.073589 | 0.0 | 3.57 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.05 Other | | 0.173 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 511359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511359 -1965.7106 -1965.7106 -4700.6777 1480.8737 -1216.5311 -14366.376 -1965.7106 0 511400 -1965.7679 -1965.7679 -487.18575 -111.24428 -386.36385 -963.94914 -1965.7679 0 511500 -1965.7707 -1965.7707 -142.72515 -107.00172 -220.67867 -100.49505 -1965.7707 0 511600 -1965.7707 -1965.7707 -7.2469609 -30.841979 -5.5071243 14.608221 -1965.7707 0 511700 -1965.7707 -1965.7707 -40.930096 -122.2406 -13.166723 12.617037 -1965.7707 0 511800 -1965.7707 -1965.7707 -0.71191734 -0.048588569 -2.5484209 0.46125742 -1965.7707 0 511900 -1965.7707 -1965.7707 -0.41599337 -1.0591411 -0.2628414 0.074002381 -1965.7707 0 512000 -1965.7707 -1965.7707 9.3948041e-06 -1.0853574e-05 -2.8113778e-05 6.7151764e-05 -1965.7707 0 512030 -1965.7707 -1965.7707 2.7197991e-05 2.7013426e-05 1.5222116e-05 3.9358431e-05 -1965.7707 0 Loop time of 1.24314 on 1 procs for 671 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.71063276 -1965.77072378 -1965.77072378 Force two-norm initial, final = 13.1587 8.13647e-08 Force max component initial, final = 12.4896 3.42175e-08 Final line search alpha, max atom move = 1 3.42175e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8705 | 0.8705 | 0.8705 | 0.0 | 70.02 Neigh | 0.21858 | 0.21858 | 0.21858 | 0.0 | 17.58 Comm | 0.046997 | 0.046997 | 0.046997 | 0.0 | 3.78 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.1062 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 512030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512030 -1966.6645 -1966.6645 -5284.5386 1616.9675 -1341.5728 -16129.011 -1966.6645 0 512100 -1966.74 -1966.74 111.21495 131.94164 6.7411212 194.96208 -1966.74 0 512200 -1966.7425 -1966.7425 -6.5691335 82.679795 -15.497342 -86.889854 -1966.7425 0 512300 -1966.7425 -1966.7425 -29.5966 -10.583935 -56.071611 -22.134255 -1966.7425 0 512400 -1966.7425 -1966.7425 -2.8603838 -0.53651152 -3.4941797 -4.5504602 -1966.7425 0 512500 -1966.7425 -1966.7425 -0.30693916 0.11010081 -0.069449896 -0.96146839 -1966.7425 0 512600 -1966.7425 -1966.7425 0.25598601 0.01950768 0.28210821 0.46634215 -1966.7425 0 512700 -1966.7425 -1966.7425 0.037321722 -0.03684093 -0.076878848 0.22568494 -1966.7425 0 512800 -1966.7425 -1966.7425 -0.0058105252 -0.015646553 -0.0034405338 0.0016555107 -1966.7425 0 512900 -1966.7425 -1966.7425 9.9986039e-06 7.21455e-05 1.6169809e-05 -5.8319497e-05 -1966.7425 0 513000 -1966.7425 -1966.7425 -1.8313008e-08 -2.7267309e-07 -6.9666233e-07 9.143964e-07 -1966.7425 0 513100 -1966.7425 -1966.7425 -8.3580658e-08 -2.0551404e-07 1.0300904e-07 -1.4823698e-07 -1966.7425 0 513123 -1966.7425 -1966.7425 1.811544e-07 -4.974101e-08 2.2235641e-07 3.708478e-07 -1966.7425 0 Loop time of 2.02702 on 1 procs for 1093 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 = -1966.66450589 -1966.74249895 -1966.74249895 Force two-norm initial, final = 14.7797 3.92768e-10 Force max component initial, final = 14.017 3.22297e-10 Final line search alpha, max atom move = 1 3.22297e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5075 | 1.5075 | 1.5075 | 0.0 | 74.37 Neigh | 0.24323 | 0.24323 | 0.24323 | 0.0 | 12.00 Comm | 0.079778 | 0.079778 | 0.079778 | 0.0 | 3.94 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.06 Other | | 0.195 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 513123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513123 -1967.7196 -1967.7196 -5751.3315 1631.3036 -1424.0651 -17461.233 -1967.7196 0 513200 -1967.8106 -1967.8106 166.41166 -461.6033 1098.9189 -138.08064 -1967.8106 0 513300 -1967.8115 -1967.8115 -31.78848 46.100798 -69.332135 -72.134102 -1967.8115 0 513400 -1967.8116 -1967.8116 -0.24759531 -9.6216942 10.859984 -1.9810756 -1967.8116 0 513500 -1967.8116 -1967.8116 -0.013473287 -0.90072075 0.8645482 -0.0042473097 -1967.8116 0 513600 -1967.8116 -1967.8116 0.15627011 -0.083544535 0.69704706 -0.1446922 -1967.8116 0 513700 -1967.8116 -1967.8116 0.0015863004 -0.087182166 0.024465744 0.067475323 -1967.8116 0 513703 -1967.8116 -1967.8116 -0.014710662 -0.019877753 -0.081276798 0.057022566 -1967.8116 0 Loop time of 1.20504 on 1 procs for 580 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 = -1967.7195949 -1967.81157268 -1967.81157268 Force two-norm initial, final = 15.9848 0.000127489 Force max component initial, final = 15.1687 7.05801e-05 Final line search alpha, max atom move = 1 7.05801e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82796 | 0.82796 | 0.82796 | 0.0 | 68.71 Neigh | 0.2372 | 0.2372 | 0.2372 | 0.0 | 19.68 Comm | 0.050277 | 0.050277 | 0.050277 | 0.0 | 4.17 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.08886 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 513703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513703 -1968.8133 -1968.8133 -5953.2236 1454.3112 -1752.9634 -17561.019 -1968.8133 0 513800 -1968.906 -1968.906 34.531329 450.39516 -421.62251 74.821334 -1968.906 0 513900 -1968.9078 -1968.9078 -31.087468 -71.521063 46.714277 -68.45562 -1968.9078 0 514000 -1968.9079 -1968.9079 -2.8941262 -2.8339447 -1.6888259 -4.1596079 -1968.9079 0 514100 -1968.9079 -1968.9079 1.3953769 0.5781079 2.6478773 0.96014564 -1968.9079 0 514200 -1968.9079 -1968.9079 -0.33270091 0.10276394 -1.3419164 0.24104971 -1968.9079 0 514300 -1968.9079 -1968.9079 -0.13263794 -0.82136652 0.32465398 0.098798713 -1968.9079 0 514400 -1968.9079 -1968.9079 0.16727445 0.29090365 0.11401498 0.096904726 -1968.9079 0 514500 -1968.9079 -1968.9079 0.0071741284 0.0051438734 0.010779094 0.0055994173 -1968.9079 0 514600 -1968.9079 -1968.9079 0.0003545519 0.0010763754 0.00091295122 -0.00092567094 -1968.9079 0 514607 -1968.9079 -1968.9079 -0.00035243589 -0.0015763165 -0.0011988342 0.001717843 -1968.9079 0 Loop time of 1.77945 on 1 procs for 904 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 = -1968.81325695 -1968.90788322 -1968.90788322 Force two-norm initial, final = 16.0962 2.56224e-06 Force max component initial, final = 15.2489 1.49176e-06 Final line search alpha, max atom move = 1 1.49176e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2741 | 1.2741 | 1.2741 | 0.0 | 71.60 Neigh | 0.29762 | 0.29762 | 0.29762 | 0.0 | 16.73 Comm | 0.070664 | 0.070664 | 0.070664 | 0.0 | 3.97 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.05 Other | | 0.1359 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 514607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514607 -1969.8353 -1969.8353 -5310.9813 1379.721 -1534.9095 -15777.756 -1969.8353 0 514700 -1969.9124 -1969.9124 -251.53731 34.664758 -1139.1038 349.82712 -1969.9124 0 514800 -1969.9137 -1969.9137 -24.079458 -69.263379 16.099122 -19.074116 -1969.9137 0 514900 -1969.9137 -1969.9137 -19.425336 -22.435558 -19.462896 -16.377553 -1969.9137 0 515000 -1969.9138 -1969.9138 0.18205145 -0.7657516 1.0002513 0.31165461 -1969.9138 0 515100 -1969.9138 -1969.9138 0.28854667 1.1385824 0.25883321 -0.53177557 -1969.9138 0 515200 -1969.9138 -1969.9138 0.16765094 0.097842235 0.69298564 -0.28787506 -1969.9138 0 515214 -1969.9138 -1969.9138 -0.96835155 -1.5784242 -1.0708898 -0.25574068 -1969.9138 0 Loop time of 2.01783 on 1 procs for 607 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 = -1969.83533387 -1969.91375129 -1969.91375129 Force two-norm initial, final = 14.4853 0.0017121 Force max component initial, final = 13.6947 0.00136932 Final line search alpha, max atom move = 1 0.00136932 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2549 | 1.2549 | 1.2549 | 0.0 | 62.19 Neigh | 0.5587 | 0.5587 | 0.5587 | 0.0 | 27.69 Comm | 0.055997 | 0.055997 | 0.055997 | 0.0 | 2.78 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.04 Other | | 0.1474 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 263 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 : 515214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515214 -1970.6252 -1970.6252 -4021.3395 1021.4409 -1212.2965 -11873.163 -1970.6252 0 515300 -1970.6685 -1970.6685 -171.96483 100.45923 28.996498 -645.35022 -1970.6685 0 515400 -1970.6692 -1970.6692 -17.902069 27.700035 -88.888607 7.4823638 -1970.6692 0 515500 -1970.6692 -1970.6692 -40.43578 -41.571362 -33.634585 -46.101393 -1970.6692 0 515600 -1970.6692 -1970.6692 2.6559475 2.4817736 3.2618735 2.2241954 -1970.6692 0 515700 -1970.6692 -1970.6692 0.19348615 0.23665552 -0.50718733 0.85099026 -1970.6692 0 515800 -1970.6692 -1970.6692 -0.99536819 -1.3568717 -1.4909369 -0.1382959 -1970.6692 0 515900 -1970.6692 -1970.6692 -0.38832933 -0.42872365 -0.47949026 -0.2567741 -1970.6692 0 516000 -1970.6692 -1970.6692 0.050383937 0.072977789 0.082116811 -0.0039427879 -1970.6692 0 516100 -1970.6692 -1970.6692 -5.7413423e-06 -1.8390104e-05 -1.5057985e-05 1.6224062e-05 -1970.6692 0 516200 -1970.6692 -1970.6692 -2.2439531e-07 -1.7621359e-07 -2.7428735e-07 -2.2268499e-07 -1970.6692 0 516236 -1970.6692 -1970.6692 2.4461487e-08 7.785481e-08 6.8739383e-08 -7.3209731e-08 -1970.6692 0 Loop time of 2.54751 on 1 procs for 1022 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 = -1970.62518138 -1970.669242 -1970.669242 Force two-norm initial, final = 10.9124 1.17741e-10 Force max component initial, final = 10.3018 6.75244e-11 Final line search alpha, max atom move = 1 6.75244e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8547 | 1.8547 | 1.8547 | 0.0 | 72.80 Neigh | 0.31378 | 0.31378 | 0.31378 | 0.0 | 12.32 Comm | 0.12319 | 0.12319 | 0.12319 | 0.0 | 4.84 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.05 Other | | 0.2544 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 516236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516236 -1970.9975 -1970.9975 -1859.1533 535.20905 -650.94128 -5461.7277 -1970.9975 0 516300 -1971.0062 -1971.0062 10.479675 -106.26688 -52.727527 190.43343 -1971.0062 0 516400 -1971.0065 -1971.0065 4.3454833 -3.8131212 8.8268429 8.0227283 -1971.0065 0 516500 -1971.0065 -1971.0065 -7.4916586 6.869366 -13.421045 -15.923297 -1971.0065 0 516600 -1971.0065 -1971.0065 -1.0290936 -3.2213752 -3.0227963 3.1568906 -1971.0065 0 516700 -1971.0065 -1971.0065 0.13789318 0.12071267 -0.33537683 0.6283437 -1971.0065 0 516800 -1971.0065 -1971.0065 0.056203443 0.01760905 0.10579323 0.045208049 -1971.0065 0 516900 -1971.0065 -1971.0065 0.030057759 0.00021415403 0.033774219 0.056184905 -1971.0065 0 517000 -1971.0065 -1971.0065 0.0010702025 0.00017223722 0.0020987645 0.00093960588 -1971.0065 0 517100 -1971.0065 -1971.0065 4.9948548e-08 -3.1795736e-08 1.7813469e-07 3.5066956e-09 -1971.0065 0 517146 -1971.0065 -1971.0065 -7.6884588e-09 -6.7754745e-08 2.550704e-08 1.9182329e-08 -1971.0065 0 Loop time of 1.97801 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 = -1970.997492 -1971.00652453 -1971.00652453 Force two-norm initial, final = 5.03351 9.12364e-11 Force max component initial, final = 4.73762 5.87613e-11 Final line search alpha, max atom move = 1 5.87613e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 72.69 Neigh | 0.20754 | 0.20754 | 0.20754 | 0.0 | 10.49 Comm | 0.10323 | 0.10323 | 0.10323 | 0.0 | 5.22 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.05 Other | | 0.2283 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 517146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517146 -1970.8319 -1970.8319 1018.6552 51.935598 135.28808 2868.7418 -1970.8319 0 517200 -1970.8342 -1970.8342 -126.59251 -174.3001 -106.74781 -98.729614 -1970.8342 0 517300 -1970.8343 -1970.8343 -2.6453137 -2.8307447 -0.38592853 -4.7192679 -1970.8343 0 517400 -1970.8343 -1970.8343 -0.75931495 -1.0163315 -0.022494748 -1.2391186 -1970.8343 0 517500 -1970.8343 -1970.8343 0.020656278 -0.069204015 0.22214496 -0.09097211 -1970.8343 0 517600 -1970.8343 -1970.8343 0.10328794 0.036909792 0.14931677 0.12363725 -1970.8343 0 517700 -1970.8343 -1970.8343 0.38655167 0.21065769 0.062634892 0.88636242 -1970.8343 0 517800 -1970.8343 -1970.8343 0.11205104 0.2876431 0.2681274 -0.21961736 -1970.8343 0 517811 -1970.8343 -1970.8343 -0.13151756 -0.26948392 -0.0099154691 -0.11515329 -1970.8343 0 Loop time of 1.53833 on 1 procs for 665 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 = -1970.83194241 -1970.83428182 -1970.83428182 Force two-norm initial, final = 2.61677 0.000360238 Force max component initial, final = 2.48812 0.000233748 Final line search alpha, max atom move = 1 0.000233748 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.101 | 1.101 | 1.101 | 0.0 | 71.57 Neigh | 0.23496 | 0.23496 | 0.23496 | 0.0 | 15.27 Comm | 0.063876 | 0.063876 | 0.063876 | 0.0 | 4.15 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1375 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517811 -1970.1613 -1970.1613 3739.969 -681.75855 874.5058 11027.16 -1970.1613 0 517900 -1970.1947 -1970.1947 -121.51424 -135.60369 61.402799 -290.34183 -1970.1947 0 518000 -1970.1949 -1970.1949 -4.6790793 -10.981637 -2.9794512 -0.076149663 -1970.1949 0 518100 -1970.1949 -1970.1949 0.13986008 -0.33070006 -2.3019867 3.052267 -1970.1949 0 518200 -1970.1949 -1970.1949 -4.6697707 -7.480501 -5.1372721 -1.391539 -1970.1949 0 518300 -1970.1949 -1970.1949 0.065705343 -0.27223177 0.2237078 0.24564001 -1970.1949 0 518400 -1970.1949 -1970.1949 0.055039627 0.062146596 0.097941856 0.0050304286 -1970.1949 0 518500 -1970.1949 -1970.1949 -0.0072685692 -0.11156479 0.19789079 -0.1081317 -1970.1949 0 518600 -1970.1949 -1970.1949 -0.00035287344 -0.00020659821 -9.0220868e-05 -0.00076180123 -1970.1949 0 518700 -1970.1949 -1970.1949 -5.9368379e-05 -7.3052798e-05 -4.633523e-05 -5.8717109e-05 -1970.1949 0 518800 -1970.1949 -1970.1949 4.8443927e-07 -2.0305919e-08 1.946456e-06 -4.7283224e-07 -1970.1949 0 518884 -1970.1949 -1970.1949 2.8404041e-08 5.2187656e-08 1.1686341e-08 2.1338125e-08 -1970.1949 0 Loop time of 2.67358 on 1 procs for 1073 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 = -1970.16133466 -1970.19494567 -1970.19494567 Force two-norm initial, final = 10.1056 6.00142e-11 Force max component initial, final = 9.56467 4.52808e-11 Final line search alpha, max atom move = 1 4.52808e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0286 | 2.0286 | 2.0286 | 0.0 | 75.88 Neigh | 0.24144 | 0.24144 | 0.24144 | 0.0 | 9.03 Comm | 0.13443 | 0.13443 | 0.13443 | 0.0 | 5.03 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.05 Other | | 0.2675 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 518884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518884 -1969.1594 -1969.1594 5877.0348 -1239.9646 1461.1644 17409.904 -1969.1594 0 518900 -1969.2266 -1969.2266 1228.5449 3410.6334 -2250.73 2525.7314 -1969.2266 0 519000 -1969.2372 -1969.2372 110.18948 -117.51523 539.92725 -91.843573 -1969.2372 0 519100 -1969.2375 -1969.2375 -11.867597 -4.8751833 -11.982991 -18.744617 -1969.2375 0 519200 -1969.2375 -1969.2375 -2.0381972 15.109443 -8.4344506 -12.789584 -1969.2375 0 519300 -1969.2375 -1969.2375 -0.24301127 -0.9542435 -0.44729706 0.67250676 -1969.2375 0 519400 -1969.2375 -1969.2375 0.10681767 -0.084121245 0.15291454 0.25165973 -1969.2375 0 519500 -1969.2375 -1969.2375 0.023668599 0.0037055296 0.0637556 0.0035446668 -1969.2375 0 519600 -1969.2375 -1969.2375 -0.013452095 -0.014796714 -0.015347898 -0.010211673 -1969.2375 0 519700 -1969.2375 -1969.2375 -3.2917213e-06 0.00010009278 -3.4714999e-05 -7.5252941e-05 -1969.2375 0 519800 -1969.2375 -1969.2375 9.7715715e-08 1.0290837e-07 1.259374e-07 6.4301375e-08 -1969.2375 0 519885 -1969.2375 -1969.2375 3.7560872e-09 -8.6415084e-09 1.7166306e-08 2.7434636e-09 -1969.2375 0 Loop time of 2.13562 on 1 procs for 1001 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 = -1969.15935225 -1969.23746649 -1969.23746649 Force two-norm initial, final = 15.9467 2.75843e-11 Force max component initial, final = 15.1043 1.48971e-11 Final line search alpha, max atom move = 1 1.48971e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5835 | 1.5835 | 1.5835 | 0.0 | 74.15 Neigh | 0.26116 | 0.26116 | 0.26116 | 0.0 | 12.23 Comm | 0.0781 | 0.0781 | 0.0781 | 0.0 | 3.66 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.06 Other | | 0.2112 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 519885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519885 -1968.026 -1968.026 6975.2625 -1492.2146 1715.1129 20702.889 -1968.026 0 519900 -1968.1167 -1968.1167 -5678.1742 -2441.9593 -12278.727 -2313.8361 -1968.1167 0 520000 -1968.1329 -1968.1329 -46.644274 98.433665 -155.31415 -83.052339 -1968.1329 0 520100 -1968.1331 -1968.1331 13.912054 15.366099 34.049908 -7.6798455 -1968.1331 0 520200 -1968.1331 -1968.1331 -6.2345401 34.747892 -15.909317 -37.542195 -1968.1331 0 520300 -1968.1331 -1968.1331 2.5240731 -3.035173 10.10088 0.50651237 -1968.1331 0 520400 -1968.1331 -1968.1331 0.41968285 1.3653213 0.091645807 -0.19791859 -1968.1331 0 520500 -1968.1331 -1968.1331 0.018759726 0.035697267 -0.014749673 0.035331584 -1968.1331 0 520600 -1968.1331 -1968.1331 -6.8593548e-05 0.0039024607 0.00092911101 -0.0050373523 -1968.1331 0 520700 -1968.1331 -1968.1331 6.9148875e-09 4.3095809e-08 -7.1644544e-08 4.9293397e-08 -1968.1331 0 520733 -1968.1331 -1968.1331 7.5866409e-08 8.8945637e-08 3.1285907e-08 1.0736768e-07 -1968.1331 0 Loop time of 3.00203 on 1 procs for 848 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 = -1968.02600864 -1968.13307357 -1968.13307357 Force two-norm initial, final = 18.9553 1.8482e-10 Force max component initial, final = 17.9673 9.31745e-11 Final line search alpha, max atom move = 1 9.31745e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1924 | 2.1924 | 2.1924 | 0.0 | 73.03 Neigh | 0.38408 | 0.38408 | 0.38408 | 0.0 | 12.79 Comm | 0.10182 | 0.10182 | 0.10182 | 0.0 | 3.39 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.011809 | 0.011809 | 0.011809 | 0.0 | 0.39 Other | | 0.3117 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 520733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520733 -1966.9049 -1966.9049 7092.224 -1862.2665 1793.5653 21345.373 -1966.9049 0 520800 -1967.0134 -1967.0134 156.78169 209.45003 181.70406 79.190971 -1967.0134 0 520900 -1967.0165 -1967.0165 -17.755751 7.3425026 -22.407244 -38.202511 -1967.0165 0 521000 -1967.0166 -1967.0166 16.66451 -8.2409647 7.8974579 50.337036 -1967.0166 0 521100 -1967.0166 -1967.0166 -1.1028034 -2.4639475 -1.332948 0.48848532 -1967.0166 0 521200 -1967.0166 -1967.0166 0.64205368 -0.37110771 1.0584981 1.2387707 -1967.0166 0 521300 -1967.0166 -1967.0166 1.7041104 1.9223946 1.8536535 1.336283 -1967.0166 0 521400 -1967.0166 -1967.0166 0.025371152 0.032228248 -0.010066092 0.0539513 -1967.0166 0 521445 -1967.0166 -1967.0166 -0.00032963257 -0.00032752962 -0.00033201083 -0.00032935725 -1967.0166 0 Loop time of 2.59921 on 1 procs for 712 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 = -1966.90488206 -1967.01655913 -1967.01655913 Force two-norm initial, final = 19.559 6.61176e-07 Force max component initial, final = 18.5326 2.88367e-07 Final line search alpha, max atom move = 1 2.88367e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7825 | 1.7825 | 1.7825 | 0.0 | 68.58 Neigh | 0.49259 | 0.49259 | 0.49259 | 0.0 | 18.95 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 4.59 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0081289 | 0.0081289 | 0.0081289 | 0.0 | 0.31 Other | | 0.1964 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 213 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 : 521445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521445 -1965.8762 -1965.8762 6755.112 -1813.8813 1628.2062 20451.011 -1965.8762 0 521500 -1965.9728 -1965.9728 -114.67719 -591.54373 356.3272 -108.81503 -1965.9728 0 521600 -1965.9761 -1965.9761 -620.24441 -858.17139 240.48949 -1243.0513 -1965.9761 0 521700 -1965.9762 -1965.9762 5.3567302 1.1835902 9.1046827 5.7819178 -1965.9762 0 521800 -1965.9762 -1965.9762 -1.1426776 4.8818185 -3.3078241 -5.0020272 -1965.9762 0 521900 -1965.9762 -1965.9762 -0.46760657 -0.50863557 0.050153127 -0.94433728 -1965.9762 0 522000 -1965.9762 -1965.9762 0.173417 -0.11237267 0.57071197 0.061911689 -1965.9762 0 522100 -1965.9762 -1965.9762 -0.028201866 -0.064196801 -0.012124111 -0.0082846878 -1965.9762 0 522200 -1965.9762 -1965.9762 -0.051196906 -0.06896125 0.00033104755 -0.084960516 -1965.9762 0 522300 -1965.9762 -1965.9762 0.001432789 -0.0036234085 -0.00014956068 0.0080713361 -1965.9762 0 522400 -1965.9762 -1965.9762 0.0011000245 -0.002518059 -0.00014740899 0.0059655415 -1965.9762 0 522500 -1965.9762 -1965.9762 -0.0001493463 -0.011502825 0.0024428467 0.0086119398 -1965.9762 0 522600 -1965.9762 -1965.9762 -8.0536974e-08 1.0712299e-07 -3.9707643e-07 4.8342508e-08 -1965.9762 0 522675 -1965.9762 -1965.9762 -8.0242018e-08 -5.962264e-08 -9.87489e-08 -8.2354513e-08 -1965.9762 0 Loop time of 2.25996 on 1 procs for 1230 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 = -1965.87623843 -1965.97624347 -1965.97624347 Force two-norm initial, final = 18.7087 1.28396e-10 Force max component initial, final = 17.7639 8.58059e-11 Final line search alpha, max atom move = 1 8.58059e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6756 | 1.6756 | 1.6756 | 0.0 | 74.14 Neigh | 0.2866 | 0.2866 | 0.2866 | 0.0 | 12.68 Comm | 0.079507 | 0.079507 | 0.079507 | 0.0 | 3.52 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.05 Other | | 0.2167 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 227 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 : 522675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522675 -1964.9812 -1964.9812 5885.4098 -1803.8518 1425.5375 18034.544 -1964.9812 0 522700 -1965.0535 -1965.0535 471.01176 2085.3268 1656.0608 -2328.3523 -1965.0535 0 522800 -1965.0598 -1965.0598 -167.55286 -176.40636 -294.91368 -31.33854 -1965.0598 0 522900 -1965.0601 -1965.0601 12.176791 22.074999 -15.307452 29.762827 -1965.0601 0 523000 -1965.0601 -1965.0601 2.2659547 1.5031152 2.9838205 2.3109285 -1965.0601 0 523100 -1965.0601 -1965.0601 1.3773484 -7.0817638 5.2020298 6.0117792 -1965.0601 0 523200 -1965.0601 -1965.0601 0.075344313 -0.24369069 0.73741791 -0.26769428 -1965.0601 0 523300 -1965.0601 -1965.0601 -0.033616004 0.044770562 -0.10078056 -0.044838012 -1965.0601 0 523400 -1965.0601 -1965.0601 -0.0037392388 -0.0036232846 -0.0036812562 -0.0039131757 -1965.0601 0 523500 -1965.0601 -1965.0601 -3.800289e-07 -2.9592493e-07 2.9847578e-06 -3.8289196e-06 -1965.0601 0 523586 -1965.0601 -1965.0601 -1.7623014e-07 -1.7533669e-07 -2.4195826e-07 -1.1139547e-07 -1965.0601 0 Loop time of 1.8854 on 1 procs for 911 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 = -1964.9812415 -1965.06009049 -1965.06009049 Force two-norm initial, final = 16.5185 3.23824e-10 Force max component initial, final = 15.6716 2.10328e-10 Final line search alpha, max atom move = 1 2.10328e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3411 | 1.3411 | 1.3411 | 0.0 | 71.13 Neigh | 0.2961 | 0.2961 | 0.2961 | 0.0 | 15.70 Comm | 0.087843 | 0.087843 | 0.087843 | 0.0 | 4.66 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.05 Other | | 0.1591 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 229 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 : 523586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523586 -1964.2327 -1964.2327 5001.6004 -1518.4121 1199.9222 15323.291 -1964.2327 0 523600 -1964.2789 -1964.2789 -1405.4397 743.41597 -2682.0995 -2277.6355 -1964.2789 0 523700 -1964.2895 -1964.2895 -622.62638 -172.17079 -917.85343 -777.85492 -1964.2895 0 523800 -1964.2897 -1964.2897 -0.88900449 -2.1730427 -2.2756697 1.781699 -1964.2897 0 523900 -1964.2897 -1964.2897 10.798168 1.5783028 27.207955 3.6082465 -1964.2897 0 524000 -1964.2897 -1964.2897 -0.55668263 -0.020565675 -0.60129818 -1.048184 -1964.2897 0 524100 -1964.2897 -1964.2897 -0.19457098 -0.27862978 -0.17949391 -0.12558925 -1964.2897 0 524200 -1964.2897 -1964.2897 -0.0051498327 0.0098685886 -0.0027251852 -0.022592901 -1964.2897 0 524300 -1964.2897 -1964.2897 -0.00013606044 0.0046454758 -0.0038158137 -0.0012378434 -1964.2897 0 524400 -1964.2897 -1964.2897 -1.172634e-06 9.3618596e-07 -8.2472261e-06 3.793138e-06 -1964.2897 0 524474 -1964.2897 -1964.2897 -4.7045379e-08 2.4818541e-06 -9.5424843e-07 -1.6687418e-06 -1964.2897 0 Loop time of 2.19094 on 1 procs for 888 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 = -1964.23269016 -1964.28966663 -1964.28966663 Force two-norm initial, final = 14.0234 2.76531e-09 Force max component initial, final = 13.3207 2.15834e-09 Final line search alpha, max atom move = 1 2.15834e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6199 | 1.6199 | 1.6199 | 0.0 | 73.93 Neigh | 0.19464 | 0.19464 | 0.19464 | 0.0 | 8.88 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 4.58 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.05 Other | | 0.2748 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 167 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 : 524474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524474 -1963.6362 -1963.6362 4033.9379 -1306.2728 947.90843 12460.178 -1963.6362 0 524500 -1963.6705 -1963.6705 1411.9643 692.84753 1963.373 1579.6724 -1963.6705 0 524600 -1963.6734 -1963.6734 -15.651522 -44.48278 -29.268314 26.796527 -1963.6734 0 524700 -1963.6735 -1963.6735 -6.8515232 -10.881632 -2.8074988 -6.8654389 -1963.6735 0 524800 -1963.6735 -1963.6735 -1.7080284 -1.1274466 0.24072647 -4.237365 -1963.6735 0 524900 -1963.6735 -1963.6735 1.8997681 1.0324997 2.5125157 2.154289 -1963.6735 0 525000 -1963.6735 -1963.6735 0.036814762 0.05968868 -0.10826569 0.1590213 -1963.6735 0 525075 -1963.6735 -1963.6735 -0.0018570459 -0.0030257636 -0.00028698511 -0.0022583891 -1963.6735 0 Loop time of 1.87666 on 1 procs for 601 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.63623628 -1963.67349604 -1963.67349604 Force two-norm initial, final = 11.3913 3.30038e-06 Force max component initial, final = 10.8354 2.63205e-06 Final line search alpha, max atom move = 1 2.63205e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2807 | 1.2807 | 1.2807 | 0.0 | 68.25 Neigh | 0.35254 | 0.35254 | 0.35254 | 0.0 | 18.79 Comm | 0.096977 | 0.096977 | 0.096977 | 0.0 | 5.17 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.04 Other | | 0.1455 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 169 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 : 525075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525075 -1963.1917 -1963.1917 2908.5908 -1093.4949 677.31431 9141.9529 -1963.1917 0 525100 -1963.2105 -1963.2105 -960.79415 472.73521 -1081.7392 -2273.3785 -1963.2105 0 525200 -1963.2124 -1963.2124 245.47489 515.47672 -2.1023739 223.05032 -1963.2124 0 525300 -1963.2125 -1963.2125 -10.941797 29.198056 -20.435727 -41.58772 -1963.2125 0 525400 -1963.2125 -1963.2125 1.7193667 -2.6587598 2.7477247 5.0691354 -1963.2125 0 525500 -1963.2125 -1963.2125 -1.9391644 -5.1072758 1.626413 -2.3366304 -1963.2125 0 525539 -1963.2125 -1963.2125 0.72319781 0.76640662 1.1719137 0.23127309 -1963.2125 0 Loop time of 1.36023 on 1 procs for 464 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 = -1963.19165033 -1963.21249041 -1963.21249041 Force two-norm initial, final = 8.37751 0.00133547 Force max component initial, final = 7.95212 0.00101958 Final line search alpha, max atom move = 1 0.00101958 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8574 | 0.8574 | 0.8574 | 0.0 | 63.03 Neigh | 0.34764 | 0.34764 | 0.34764 | 0.0 | 25.56 Comm | 0.063123 | 0.063123 | 0.063123 | 0.0 | 4.64 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.04 Other | | 0.09144 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 525539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525539 -1962.8965 -1962.8965 1946.893 -766.38358 478.5248 6128.5379 -1962.8965 0 525600 -1962.9056 -1962.9056 70.020077 35.809244 121.61295 52.638036 -1962.9056 0 525700 -1962.9058 -1962.9058 -1.1215769 -14.376412 -5.4786762 16.490357 -1962.9058 0 525800 -1962.9058 -1962.9058 3.9519954 2.5455467 22.790322 -13.479882 -1962.9058 0 525900 -1962.9058 -1962.9058 -1.3027301 -1.5418723 -0.95053963 -1.4157783 -1962.9058 0 526000 -1962.9058 -1962.9058 0.19115895 0.1826227 0.21367866 0.17717548 -1962.9058 0 526100 -1962.9058 -1962.9058 -0.001408415 -0.0044223703 0.017802703 -0.017605578 -1962.9058 0 526200 -1962.9058 -1962.9058 -0.0015448789 -0.0019856605 -0.0014233999 -0.0012255764 -1962.9058 0 526300 -1962.9058 -1962.9058 -3.4452749e-05 -3.9930992e-05 -3.1215478e-05 -3.2211778e-05 -1962.9058 0 526400 -1962.9058 -1962.9058 6.1045966e-09 6.1046339e-09 1.02031e-08 2.0060558e-09 -1962.9058 0 526427 -1962.9058 -1962.9058 7.8537289e-09 8.517048e-08 -5.5119554e-09 -5.6097338e-08 -1962.9058 0 Loop time of 1.86929 on 1 procs for 888 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 = -1962.89648964 -1962.90582366 -1962.90582366 Force two-norm initial, final = 5.61508 9.21466e-11 Force max component initial, final = 5.33203 7.41129e-11 Final line search alpha, max atom move = 1 7.41129e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.46 | 1.46 | 1.46 | 0.0 | 78.10 Neigh | 0.19846 | 0.19846 | 0.19846 | 0.0 | 10.62 Comm | 0.057038 | 0.057038 | 0.057038 | 0.0 | 3.05 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.05 Other | | 0.1527 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 526427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526427 -1962.7491 -1962.7491 1008.8091 -268.70674 230.078 3065.0561 -1962.7491 0 526500 -1962.7514 -1962.7514 3.3343068 -207.72717 -39.622315 257.35241 -1962.7514 0 526600 -1962.7515 -1962.7515 26.71914 42.583073 21.85063 15.723716 -1962.7515 0 526700 -1962.7515 -1962.7515 0.72746023 0.18180341 1.5291812 0.47139603 -1962.7515 0 526800 -1962.7515 -1962.7515 -0.11814507 -0.14581702 -0.61541091 0.40679271 -1962.7515 0 526900 -1962.7515 -1962.7515 -0.02441112 -0.081942433 0.11350509 -0.10479601 -1962.7515 0 527000 -1962.7515 -1962.7515 -0.023171389 -0.12345572 -0.037948139 0.091889697 -1962.7515 0 527100 -1962.7515 -1962.7515 -0.010266127 -0.0097837993 -0.0091519715 -0.011862611 -1962.7515 0 527193 -1962.7515 -1962.7515 -4.8959635e-05 1.3201149e-05 -0.00010821024 -5.1869811e-05 -1962.7515 0 Loop time of 1.69498 on 1 procs for 766 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 = -1962.74909193 -1962.75148024 -1962.75148024 Force two-norm initial, final = 2.79801 2.64367e-07 Force max component initial, final = 2.66708 9.41663e-08 Final line search alpha, max atom move = 1 9.41663e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3505 | 1.3505 | 1.3505 | 0.0 | 79.68 Neigh | 0.14319 | 0.14319 | 0.14319 | 0.0 | 8.45 Comm | 0.048988 | 0.048988 | 0.048988 | 0.0 | 2.89 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.05 Other | | 0.1512 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59951 ave 59951 max 59951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59951 Ave neighs/atom = 516.819 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 : 527193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527193 -1962.7481 -1962.7481 6.6881466 -31.948898 29.131575 22.881762 -1962.7481 0 527200 -1962.7481 -1962.7481 -1.6330466 -2.4199376 -5.3276797 2.8484776 -1962.7481 0 527300 -1962.7481 -1962.7481 0.22477203 0.76047824 0.62531596 -0.7114781 -1962.7481 0 527400 -1962.7481 -1962.7481 -0.011608231 0.10317726 -0.10361281 -0.034389136 -1962.7481 0 527500 -1962.7481 -1962.7481 -0.0057060309 -0.01930359 -0.028395433 0.03058093 -1962.7481 0 527600 -1962.7481 -1962.7481 0.00060767973 0.017562242 -0.017310516 0.0015713124 -1962.7481 0 527700 -1962.7481 -1962.7481 9.4912031e-07 1.442903e-06 6.7420774e-07 7.3025021e-07 -1962.7481 0 527800 -1962.7481 -1962.7481 5.4079083e-09 4.0221492e-08 7.1804607e-09 -3.1178228e-08 -1962.7481 0 527825 -1962.7481 -1962.7481 1.4707249e-07 1.9935105e-07 8.7971316e-08 1.5389511e-07 -1962.7481 0 Loop time of 1.95247 on 1 procs for 632 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 = -1962.74806885 -1962.74807014 -1962.74807014 Force two-norm initial, final = 0.0473996 2.343e-10 Force max component initial, final = 0.0278026 1.7348e-10 Final line search alpha, max atom move = 1 1.7348e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7098 | 1.7098 | 1.7098 | 0.0 | 87.57 Neigh | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.10 Comm | 0.081837 | 0.081837 | 0.081837 | 0.0 | 4.19 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.04 Other | | 0.1581 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 527825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527825 -1962.8941 -1962.8941 -862.20587 400.01816 -205.15301 -2781.4828 -1962.8941 0 527900 -1962.8961 -1962.8961 -121.22327 11.543472 -157.50081 -217.71246 -1962.8961 0 528000 -1962.8962 -1962.8962 -1.0890678 -5.3973321 25.555878 -23.425749 -1962.8962 0 528100 -1962.8962 -1962.8962 -3.7184431 -7.6408853 -6.922197 3.407753 -1962.8962 0 528200 -1962.8962 -1962.8962 -0.011682483 0.11895219 -0.37106729 0.21706765 -1962.8962 0 528300 -1962.8962 -1962.8962 -0.41744775 -0.12802248 -0.1664007 -0.95792007 -1962.8962 0 528400 -1962.8962 -1962.8962 0.17522331 0.10381091 0.11415517 0.30770386 -1962.8962 0 528500 -1962.8962 -1962.8962 0.11463244 0.048958396 0.10218831 0.19275062 -1962.8962 0 528600 -1962.8962 -1962.8962 -0.00072910148 -0.0034398569 -0.00491596 0.0061685125 -1962.8962 0 528700 -1962.8962 -1962.8962 -1.5222956e-06 1.14793e-05 -7.8562296e-06 -8.1899572e-06 -1962.8962 0 528773 -1962.8962 -1962.8962 -2.0008226e-08 -1.2906769e-08 1.2956826e-08 -6.0074734e-08 -1962.8962 0 Loop time of 1.79723 on 1 procs for 948 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 = -1962.89409235 -1962.89615311 -1962.89615311 Force two-norm initial, final = 2.55549 9.50534e-11 Force max component initial, final = 2.42051 5.22784e-11 Final line search alpha, max atom move = 1 5.22784e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3862 | 1.3862 | 1.3862 | 0.0 | 77.13 Neigh | 0.14633 | 0.14633 | 0.14633 | 0.0 | 8.14 Comm | 0.10421 | 0.10421 | 0.10421 | 0.0 | 5.80 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.06 Other | | 0.1592 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 528773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528773 -1963.1873 -1963.1873 -1779.3815 675.72882 -411.43882 -5602.4344 -1963.1873 0 528800 -1963.1949 -1963.1949 -158.98451 -387.22306 -90.945879 1.2154144 -1963.1949 0 528900 -1963.1957 -1963.1957 -11.020838 13.891805 -4.3736794 -42.580639 -1963.1957 0 529000 -1963.1957 -1963.1957 5.5668749 9.3145343 4.919706 2.4663843 -1963.1957 0 529100 -1963.1957 -1963.1957 -3.270626 -1.0254779 -4.8525037 -3.9338963 -1963.1957 0 529200 -1963.1957 -1963.1957 1.088209 0.7400612 0.97404162 1.5505242 -1963.1957 0 529300 -1963.1957 -1963.1957 -0.18050743 0.0051187929 -0.31577271 -0.23086837 -1963.1957 0 529400 -1963.1957 -1963.1957 -0.32556037 -0.26679603 -0.19123778 -0.5186473 -1963.1957 0 529500 -1963.1957 -1963.1957 -0.020394336 -0.024554962 -0.049953768 0.013325723 -1963.1957 0 529600 -1963.1957 -1963.1957 -0.0055469877 -0.0066150163 0.0001322278 -0.010158175 -1963.1957 0 529700 -1963.1957 -1963.1957 -3.2296043e-06 -7.3778342e-06 4.9522289e-06 -7.2632076e-06 -1963.1957 0 529800 -1963.1957 -1963.1957 -1.2016388e-07 -6.2253241e-07 2.6858385e-07 -6.5430912e-09 -1963.1957 0 529834 -1963.1957 -1963.1957 -7.4392269e-08 -7.1553163e-08 1.0530173e-07 -2.5692537e-07 -1963.1957 0 Loop time of 2.62473 on 1 procs for 1061 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 = -1963.18727788 -1963.19574434 -1963.19574434 Force two-norm initial, final = 5.13116 2.58257e-10 Force max component initial, final = 4.87503 2.23568e-10 Final line search alpha, max atom move = 1 2.23568e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0663 | 2.0663 | 2.0663 | 0.0 | 78.72 Neigh | 0.20075 | 0.20075 | 0.20075 | 0.0 | 7.65 Comm | 0.10351 | 0.10351 | 0.10351 | 0.0 | 3.94 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.05 Other | | 0.2525 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 529834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529834 -1963.6297 -1963.6297 -2729.0304 884.93759 -677.80054 -8394.2281 -1963.6297 0 529900 -1963.6483 -1963.6483 -432.52489 -700.86809 -160.70109 -436.00549 -1963.6483 0 530000 -1963.6488 -1963.6488 -26.184271 -59.314692 -16.291907 -2.9462142 -1963.6488 0 530100 -1963.6488 -1963.6488 -14.249355 -17.233274 -42.409882 16.895089 -1963.6488 0 530200 -1963.6488 -1963.6488 -0.95393481 5.6826854 -2.0439152 -6.5005747 -1963.6488 0 530300 -1963.6488 -1963.6488 0.82414854 0.93880297 0.036451129 1.4971915 -1963.6488 0 530400 -1963.6488 -1963.6488 -0.030536416 -0.33369451 -0.080368839 0.3224541 -1963.6488 0 530500 -1963.6488 -1963.6488 -0.11786867 -0.20675123 0.019780711 -0.16663551 -1963.6488 0 530600 -1963.6488 -1963.6488 0.0054922631 0.0061844151 0.0059529103 0.0043394639 -1963.6488 0 530700 -1963.6488 -1963.6488 6.8283049e-07 -2.5837437e-06 4.7621793e-05 -4.2989558e-05 -1963.6488 0 530800 -1963.6488 -1963.6488 1.6146827e-06 4.3540555e-06 3.9260412e-07 9.7388479e-08 -1963.6488 0 530837 -1963.6488 -1963.6488 3.3334e-07 3.174643e-07 5.1163116e-07 1.7092453e-07 -1963.6488 0 Loop time of 2.36992 on 1 procs for 1003 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 = -1963.62967572 -1963.6488438 -1963.6488438 Force two-norm initial, final = 7.67625 5.61037e-10 Force max component initial, final = 7.30335 4.45057e-10 Final line search alpha, max atom move = 1 4.45057e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8639 | 1.8639 | 1.8639 | 0.0 | 78.65 Neigh | 0.19062 | 0.19062 | 0.19062 | 0.0 | 8.04 Comm | 0.074721 | 0.074721 | 0.074721 | 0.0 | 3.15 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.06 Other | | 0.2391 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 154 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 : 530837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530837 -1964.2237 -1964.2237 -3523.3976 1137.6711 -802.43153 -10905.432 -1964.2237 0 530900 -1964.2559 -1964.2559 -410.214 -537.53093 -838.10267 144.99161 -1964.2559 0 531000 -1964.2572 -1964.2572 -40.273218 -49.530826 79.630973 -150.9198 -1964.2572 0 531100 -1964.2572 -1964.2572 -8.801909 10.914869 -11.307551 -26.013045 -1964.2572 0 531200 -1964.2572 -1964.2572 2.4352843 -7.9996467 4.4049925 10.900507 -1964.2572 0 531300 -1964.2572 -1964.2572 -0.81532879 -0.88173019 -0.75972895 -0.80452723 -1964.2572 0 531400 -1964.2572 -1964.2572 -0.30045241 -0.30199582 -0.38729326 -0.21206816 -1964.2572 0 531500 -1964.2572 -1964.2572 0.4691886 0.6991019 0.46261922 0.2458447 -1964.2572 0 531600 -1964.2572 -1964.2572 0.018578059 0.021667609 0.023351516 0.010715052 -1964.2572 0 531661 -1964.2572 -1964.2572 -0.0021612443 -0.0034556016 -0.001733115 -0.0012950161 -1964.2572 0 Loop time of 2.53214 on 1 procs for 824 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 = -1964.22367001 -1964.25721955 -1964.25721955 Force two-norm initial, final = 9.97564 4.06453e-06 Force max component initial, final = 9.48622 3.00496e-06 Final line search alpha, max atom move = 1 3.00496e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8019 | 1.8019 | 1.8019 | 0.0 | 71.16 Neigh | 0.40399 | 0.40399 | 0.40399 | 0.0 | 15.95 Comm | 0.10499 | 0.10499 | 0.10499 | 0.0 | 4.15 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.04 Other | | 0.2201 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 531661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531661 -1964.9694 -1964.9694 -4367.2607 1287.5053 -1038.2517 -13351.036 -1964.9694 0 531700 -1965.0172 -1965.0172 406.14772 462.23049 408.26679 347.94589 -1965.0172 0 531800 -1965.0202 -1965.0202 -121.1259 -46.688405 284.92399 -601.61328 -1965.0202 0 531900 -1965.0205 -1965.0205 -16.843606 -12.237031 -19.406353 -18.887435 -1965.0205 0 532000 -1965.0205 -1965.0205 -4.2026691 -3.7060781 2.1807402 -11.082669 -1965.0205 0 532100 -1965.0205 -1965.0205 2.837823 3.268401 0.16810549 5.0769624 -1965.0205 0 532200 -1965.0205 -1965.0205 -0.93567411 -1.9935622 -0.82832538 0.014865283 -1965.0205 0 532300 -1965.0205 -1965.0205 0.035390974 0.048769897 0.025098624 0.0323044 -1965.0205 0 532400 -1965.0205 -1965.0205 -7.9267653e-06 0.00026250132 3.8489531e-05 -0.00032477115 -1965.0205 0 532500 -1965.0205 -1965.0205 3.7143615e-07 1.9833275e-06 4.7488363e-07 -1.3439027e-06 -1965.0205 0 532528 -1965.0205 -1965.0205 4.3071283e-08 9.5343598e-08 -9.8935451e-12 3.3880146e-08 -1965.0205 0 Loop time of 2.79234 on 1 procs for 867 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 = -1964.96940681 -1965.02051949 -1965.02051949 Force two-norm initial, final = 12.2097 1.96653e-10 Force max component initial, final = 11.6103 8.28812e-11 Final line search alpha, max atom move = 1 8.28812e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9762 | 1.9762 | 1.9762 | 0.0 | 70.77 Neigh | 0.44886 | 0.44886 | 0.44886 | 0.0 | 16.07 Comm | 0.11516 | 0.11516 | 0.11516 | 0.0 | 4.12 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.04 Other | | 0.2508 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 532528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532528 -1965.8596 -1965.8596 -5055.9012 1480.2779 -1193.6788 -15454.303 -1965.8596 0 532600 -1965.9281 -1965.9281 576.18396 553.34472 733.57815 441.62901 -1965.9281 0 532700 -1965.9296 -1965.9296 -45.804089 -107.55195 -16.945242 -12.915075 -1965.9296 0 532800 -1965.9298 -1965.9298 -38.907051 -27.142421 -19.088337 -70.490394 -1965.9298 0 532900 -1965.9298 -1965.9298 4.2323897 7.1863859 9.7665636 -4.2557805 -1965.9298 0 533000 -1965.9298 -1965.9298 -0.73790868 0.0446236 -1.716608 -0.5417416 -1965.9298 0 533100 -1965.9298 -1965.9298 -0.19111346 -0.10929731 -0.19620336 -0.26783971 -1965.9298 0 533200 -1965.9298 -1965.9298 -0.0068622247 -0.0049419267 -0.0057248322 -0.009919915 -1965.9298 0 533300 -1965.9298 -1965.9298 -5.8017164e-05 -3.9212989e-05 -7.0706937e-05 -6.4131567e-05 -1965.9298 0 533400 -1965.9298 -1965.9298 -1.6139853e-07 -2.5065637e-07 -7.7934943e-08 -1.5560429e-07 -1965.9298 0 533465 -1965.9298 -1965.9298 9.3987342e-08 3.4989204e-07 -1.6548901e-09 -6.627512e-08 -1965.9298 0 Loop time of 2.46487 on 1 procs for 937 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 = -1965.85962596 -1965.92977926 -1965.92977926 Force two-norm initial, final = 14.139 3.18541e-10 Force max component initial, final = 13.4349 3.04034e-10 Final line search alpha, max atom move = 1 3.04034e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.003 | 2.003 | 2.003 | 0.0 | 81.26 Neigh | 0.19582 | 0.19582 | 0.19582 | 0.0 | 7.94 Comm | 0.070489 | 0.070489 | 0.070489 | 0.0 | 2.86 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.04 Other | | 0.1943 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 533465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533465 -1966.8753 -1966.8753 -5619.3625 1539.0129 -1282.8062 -17114.294 -1966.8753 0 533500 -1966.9561 -1966.9561 292.51083 433.31127 1439.4068 -995.18561 -1966.9561 0 533600 -1966.9633 -1966.9633 24.944574 -32.735407 90.795284 16.773845 -1966.9633 0 533700 -1966.9634 -1966.9634 -0.89191477 -38.618469 -13.951781 49.894506 -1966.9634 0 533800 -1966.9634 -1966.9634 6.923042 6.5301094 10.852496 3.3865207 -1966.9634 0 533900 -1966.9634 -1966.9634 3.9728003 2.7680788 4.055825 5.0944971 -1966.9634 0 534000 -1966.9634 -1966.9634 0.79542376 4.0415484 -0.2718367 -1.3834404 -1966.9634 0 534100 -1966.9634 -1966.9634 -0.10570416 -0.19916378 0.0045054293 -0.12245412 -1966.9634 0 534200 -1966.9634 -1966.9634 -0.023679975 -0.037353781 -0.02261731 -0.011068834 -1966.9634 0 534300 -1966.9634 -1966.9634 0.0037103714 0.0054302255 0.0021114431 0.0035894456 -1966.9634 0 534400 -1966.9634 -1966.9634 -8.15345e-05 0.00019018213 7.1593451e-05 -0.00050637908 -1966.9634 0 534500 -1966.9634 -1966.9634 1.2615921e-05 -1.9815871e-05 -1.8890935e-05 7.6554568e-05 -1966.9634 0 534600 -1966.9634 -1966.9634 3.8004814e-06 6.0398332e-06 3.2966158e-06 2.0649953e-06 -1966.9634 0 534616 -1966.9634 -1966.9634 4.1318441e-08 -4.2119765e-08 1.5251936e-07 1.3555726e-08 -1966.9634 0 Loop time of 3.00248 on 1 procs for 1151 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 = -1966.87534856 -1966.96344596 -1966.96344596 Force two-norm initial, final = 15.6545 2.95746e-10 Force max component initial, final = 14.8723 1.3249e-10 Final line search alpha, max atom move = 1 1.3249e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2486 | 2.2486 | 2.2486 | 0.0 | 74.89 Neigh | 0.39192 | 0.39192 | 0.39192 | 0.0 | 13.05 Comm | 0.097115 | 0.097115 | 0.097115 | 0.0 | 3.23 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.04 Other | | 0.2633 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 246 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 : 534616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534616 -1967.9776 -1967.9776 -5936.8681 1500.7603 -1420.477 -17890.888 -1967.9776 0 534700 -1968.0754 -1968.0754 118.10349 101.88385 251.73519 0.69143083 -1968.0754 0 534800 -1968.0762 -1968.0762 19.710387 71.288129 -44.733584 32.576617 -1968.0762 0 534900 -1968.0762 -1968.0762 -1.5042781 3.1511211 1.1701111 -8.8340665 -1968.0762 0 535000 -1968.0762 -1968.0762 -0.076817739 0.043826844 0.25865608 -0.53293615 -1968.0762 0 535100 -1968.0762 -1968.0762 -3.8219453 -5.3427323 -4.6201845 -1.5029192 -1968.0762 0 535200 -1968.0762 -1968.0762 -0.56361837 -0.45873653 -0.35850666 -0.87361192 -1968.0762 0 535300 -1968.0762 -1968.0762 -0.18338223 -1.6427948 0.61761418 0.47503392 -1968.0762 0 535400 -1968.0762 -1968.0762 0.051408569 -0.44016563 0.74373364 -0.1493423 -1968.0762 0 535500 -1968.0762 -1968.0762 0.00086082964 0.0013211374 0.0011030958 0.00015825565 -1968.0762 0 535600 -1968.0762 -1968.0762 8.5369334e-06 3.3638395e-05 1.4914616e-05 -2.2942211e-05 -1968.0762 0 535700 -1968.0762 -1968.0762 3.7878715e-07 6.4285946e-07 -1.4123905e-07 6.3474104e-07 -1968.0762 0 535770 -1968.0762 -1968.0762 -1.1686061e-07 3.9838427e-08 -1.5301589e-07 -2.3740437e-07 -1968.0762 0 Loop time of 2.40907 on 1 procs for 1154 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 = -1967.97764624 -1968.07621836 -1968.07621836 Force two-norm initial, final = 16.3775 2.96619e-10 Force max component initial, final = 15.5405 2.06226e-10 Final line search alpha, max atom move = 1 2.06226e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.837 | 1.837 | 1.837 | 0.0 | 76.25 Neigh | 0.2184 | 0.2184 | 0.2184 | 0.0 | 9.07 Comm | 0.0968 | 0.0968 | 0.0968 | 0.0 | 4.02 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.05 Other | | 0.2553 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 535770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535770 -1969.0881 -1969.0881 -5887.0703 1314.9605 -1454.2007 -17521.971 -1969.0881 0 535800 -1969.1757 -1969.1757 -2772.9968 -2127.249 -1729.0848 -4462.6566 -1969.1757 0 535900 -1969.1835 -1969.1835 0.37856584 19.174939 -10.057009 -7.9822329 -1969.1835 0 536000 -1969.1838 -1969.1838 -14.489795 -79.050657 35.128033 0.45323984 -1969.1838 0 536100 -1969.1838 -1969.1838 -16.26887 6.5317967 -19.870582 -35.467824 -1969.1838 0 536200 -1969.1838 -1969.1838 1.1137412 -2.8284173 -0.35573594 6.5253769 -1969.1838 0 536300 -1969.1838 -1969.1838 0.00075300885 0.019156536 0.058028669 -0.074926179 -1969.1838 0 536400 -1969.1838 -1969.1838 -0.001107574 -0.0015285553 0.00066517581 -0.0024593424 -1969.1838 0 536500 -1969.1838 -1969.1838 -1.0856234e-06 3.0917738e-05 -2.2350678e-05 -1.182393e-05 -1969.1838 0 536575 -1969.1838 -1969.1838 -1.2302749e-07 -1.1239319e-07 -7.1169717e-08 -1.8551957e-07 -1969.1838 0 Loop time of 1.73057 on 1 procs for 805 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 = -1969.08814686 -1969.18384147 -1969.18384147 Force two-norm initial, final = 16.041 2.74091e-10 Force max component initial, final = 15.2134 1.61087e-10 Final line search alpha, max atom move = 1 1.61087e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 68.98 Neigh | 0.29241 | 0.29241 | 0.29241 | 0.0 | 16.90 Comm | 0.079766 | 0.079766 | 0.079766 | 0.0 | 4.61 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.05 Other | | 0.1635 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 210 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 : 536575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536575 -1970.0796 -1970.0796 -5153.8579 1021.6245 -1242.2773 -15240.921 -1970.0796 0 536600 -1970.1447 -1970.1447 784.50646 662.78103 1119.8482 570.89013 -1970.1447 0 536700 -1970.1521 -1970.1521 -7.7921581 -3.4511721 33.537075 -53.462377 -1970.1521 0 536800 -1970.1522 -1970.1522 48.828768 48.553936 25.292532 72.639835 -1970.1522 0 536900 -1970.1522 -1970.1522 -0.5442372 -1.3466121 0.65302369 -0.93912316 -1970.1522 0 537000 -1970.1522 -1970.1522 -1.2207326 -1.655661 -0.29542042 -1.7111165 -1970.1522 0 537100 -1970.1522 -1970.1522 0.048678415 0.0632117 0.065902144 0.016921403 -1970.1522 0 537200 -1970.1522 -1970.1522 0.00045909851 0.0035611967 0.0024292796 -0.0046131808 -1970.1522 0 537300 -1970.1522 -1970.1522 0.00054159119 0.0044462934 -0.0041040828 0.001282563 -1970.1522 0 537400 -1970.1522 -1970.1522 -4.8279052e-08 -1.2201036e-07 -1.1623647e-07 9.3409679e-08 -1970.1522 0 537430 -1970.1522 -1970.1522 -4.2593492e-08 -2.7000971e-07 1.4641225e-08 1.2758801e-07 -1970.1522 0 Loop time of 1.77532 on 1 procs for 855 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 = -1970.07963432 -1970.15222366 -1970.15222366 Force two-norm initial, final = 13.9512 2.64099e-10 Force max component initial, final = 13.2273 2.34222e-10 Final line search alpha, max atom move = 1 2.34222e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2668 | 1.2668 | 1.2668 | 0.0 | 71.36 Neigh | 0.2539 | 0.2539 | 0.2539 | 0.0 | 14.30 Comm | 0.060461 | 0.060461 | 0.060461 | 0.0 | 3.41 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.05 Other | | 0.1929 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 190 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 : 537430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537430 -1970.7776 -1970.7776 -3565.3761 574.03043 -821.13496 -10449.024 -1970.7776 0 537500 -1970.8103 -1970.8103 -254.85956 241.32629 -975.20386 -30.701106 -1970.8103 0 537600 -1970.8112 -1970.8112 -8.9912329 -5.052123 -3.4626657 -18.45891 -1970.8112 0 537700 -1970.8112 -1970.8112 15.772986 17.067043 2.4963108 27.755605 -1970.8112 0 537800 -1970.8112 -1970.8112 -6.3527913 -6.7236981 0.30718633 -12.641862 -1970.8112 0 537900 -1970.8112 -1970.8112 -0.046575243 -0.3896416 -0.19746168 0.44737755 -1970.8112 0 538000 -1970.8112 -1970.8112 0.43851454 0.4110342 0.65801234 0.24649706 -1970.8112 0 538100 -1970.8112 -1970.8112 -0.08453289 -0.053153435 -0.030368575 -0.17007666 -1970.8112 0 538200 -1970.8112 -1970.8112 1.5883242e-05 0.0018976389 -0.00646103 0.0046110409 -1970.8112 0 538300 -1970.8112 -1970.8112 1.1323463e-06 2.4527264e-06 4.0688514e-07 5.3742736e-07 -1970.8112 0 538310 -1970.8112 -1970.8112 -4.3826268e-07 -4.9041087e-06 -1.1984838e-05 1.5574158e-05 -1970.8112 0 Loop time of 1.80144 on 1 procs for 880 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 = -1970.77755499 -1970.81122662 -1970.81122662 Force two-norm initial, final = 9.56315 1.81013e-08 Force max component initial, final = 9.06536 1.35126e-08 Final line search alpha, max atom move = 1 1.35126e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.347 | 1.347 | 1.347 | 0.0 | 74.77 Neigh | 0.21353 | 0.21353 | 0.21353 | 0.0 | 11.85 Comm | 0.073809 | 0.073809 | 0.073809 | 0.0 | 4.10 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.06 Other | | 0.1658 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 538310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538310 -1971.0055 -1971.0055 -1109.5722 45.73765 -152.3841 -3222.0701 -1971.0055 0 538400 -1971.0086 -1971.0086 1.4965218 25.026 23.191461 -43.727896 -1971.0086 0 538500 -1971.0086 -1971.0086 0.19772647 -1.0920726 0.16981442 1.5154376 -1971.0086 0 538545 -1971.0086 -1971.0086 0.61934698 0.58610426 0.6577106 0.61422606 -1971.0086 0 Loop time of 0.576738 on 1 procs for 235 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 = -1971.00553516 -1971.00863929 -1971.00863929 Force two-norm initial, final = 2.94192 0.00129416 Force max component initial, final = 2.79476 0.000570451 Final line search alpha, max atom move = 1 0.000570451 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37972 | 0.37972 | 0.37972 | 0.0 | 65.84 Neigh | 0.13578 | 0.13578 | 0.13578 | 0.0 | 23.54 Comm | 0.020789 | 0.020789 | 0.020789 | 0.0 | 3.60 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.05 Other | | 0.04015 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 108 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 : 538545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538545 -1970.6878 -1970.6878 1835.2959 -464.84454 667.28505 5303.4472 -1970.6878 0 538600 -1970.6954 -1970.6954 39.385317 538.50383 284.22285 -704.57073 -1970.6954 0 538700 -1970.6957 -1970.6957 -11.122558 0.98662716 -6.4757992 -27.878502 -1970.6957 0 538800 -1970.6957 -1970.6957 -19.037413 -30.723051 -25.823471 -0.56571566 -1970.6957 0 538900 -1970.6957 -1970.6957 0.39470764 0.80451913 -0.24628079 0.62588458 -1970.6957 0 538924 -1970.6957 -1970.6957 -0.039959455 0.41812916 -0.59296676 0.054959226 -1970.6957 0 Loop time of 1.42773 on 1 procs for 379 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 = -1970.68776692 -1970.69571083 -1970.69571083 Force two-norm initial, final = 4.88513 0.000661656 Force max component initial, final = 4.59979 0.000514332 Final line search alpha, max atom move = 1 0.000514332 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94771 | 0.94771 | 0.94771 | 0.0 | 66.38 Neigh | 0.3217 | 0.3217 | 0.3217 | 0.0 | 22.53 Comm | 0.056899 | 0.056899 | 0.056899 | 0.0 | 3.99 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.03 Other | | 0.1009 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 124 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 : 538924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538924 -1969.912 -1969.912 4345.7065 -1213.6343 1356.6484 12894.105 -1969.912 0 539000 -1969.9567 -1969.9567 517.36193 385.94823 778.93493 387.20261 -1969.9567 0 539100 -1969.9572 -1969.9572 -0.31636147 -0.81413698 28.786505 -28.921453 -1969.9572 0 539200 -1969.9572 -1969.9572 -16.289537 36.894246 -64.062044 -21.700813 -1969.9572 0 539300 -1969.9572 -1969.9572 0.28010784 0.59237688 0.015537295 0.23240935 -1969.9572 0 539400 -1969.9572 -1969.9572 0.55902323 0.9933693 -0.13843337 0.82213374 -1969.9572 0 539500 -1969.9572 -1969.9572 -0.00090659272 0.010522993 0.061887048 -0.075129819 -1969.9572 0 539600 -1969.9572 -1969.9572 -0.00056436838 0.00081751549 -0.00032946447 -0.0021811562 -1969.9572 0 539700 -1969.9572 -1969.9572 8.6770838e-06 0.00068459708 -0.00059832401 -6.0241827e-05 -1969.9572 0 539800 -1969.9572 -1969.9572 1.8954863e-07 1.2328716e-07 -6.2218339e-07 1.0675421e-06 -1969.9572 0 539867 -1969.9572 -1969.9572 -4.4889139e-08 -2.1600076e-08 -1.6607189e-07 5.3004544e-08 -1969.9572 0 Loop time of 3.42862 on 1 procs for 943 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 = -1969.91198716 -1969.95721315 -1969.95721315 Force two-norm initial, final = 11.8679 1.62904e-10 Force max component initial, final = 11.1845 1.44081e-10 Final line search alpha, max atom move = 1 1.44081e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4755 | 2.4755 | 2.4755 | 0.0 | 72.20 Neigh | 0.45977 | 0.45977 | 0.45977 | 0.0 | 13.41 Comm | 0.16641 | 0.16641 | 0.16641 | 0.0 | 4.85 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.03 Other | | 0.3256 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 184 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 : 539867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539867 -1968.8738 -1968.8738 6215.2556 -1527.4722 1786.762 18386.477 -1968.8738 0 539900 -1968.9539 -1968.9539 151.93829 117.12389 -103.46107 442.15205 -1968.9539 0 540000 -1968.9596 -1968.9596 -57.116617 64.63755 -32.334839 -203.65256 -1968.9596 0 540100 -1968.9596 -1968.9596 2.677438 4.416472 -2.1705575 5.7863994 -1968.9596 0 540200 -1968.9597 -1968.9597 12.684536 -15.08148 32.909334 20.225755 -1968.9597 0 540300 -1968.9597 -1968.9597 -3.6565847 -0.98035336 -0.13600035 -9.8534004 -1968.9597 0 540400 -1968.9597 -1968.9597 0.10594303 1.8107085 -1.1923014 -0.300578 -1968.9597 0 540500 -1968.9597 -1968.9597 0.19197647 0.66053958 0.34943657 -0.43404673 -1968.9597 0 540600 -1968.9597 -1968.9597 0.025644458 0.13396284 -0.026753336 -0.030276128 -1968.9597 0 540700 -1968.9597 -1968.9597 -0.0032131588 -0.003500489 -0.0032768119 -0.0028621755 -1968.9597 0 540800 -1968.9597 -1968.9597 -1.0670741e-06 4.1794369e-05 -1.0896833e-05 -3.4098758e-05 -1968.9597 0 540900 -1968.9597 -1968.9597 -1.7828046e-09 -1.4922487e-05 -2.0866087e-05 3.5783226e-05 -1968.9597 0 540953 -1968.9597 -1968.9597 8.3703942e-08 3.3688749e-07 2.6193235e-07 -3.4770801e-07 -1968.9597 0 Loop time of 2.09538 on 1 procs for 1086 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 = -1968.87383838 -1968.95966144 -1968.95966144 Force two-norm initial, final = 16.8655 5.30819e-10 Force max component initial, final = 15.9528 3.01662e-10 Final line search alpha, max atom move = 1 3.01662e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5535 | 1.5535 | 1.5535 | 0.0 | 74.14 Neigh | 0.26827 | 0.26827 | 0.26827 | 0.0 | 12.80 Comm | 0.084418 | 0.084418 | 0.084418 | 0.0 | 4.03 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.06 Other | | 0.1877 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 540953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540953 -1967.7589 -1967.7589 6968.856 -1739.647 1992.8698 20653.345 -1967.7589 0 541000 -1967.8616 -1967.8616 -230.01595 -33.542132 -1408.1418 751.63611 -1967.8616 0 541100 -1967.8647 -1967.8647 107.99035 182.16434 0.36979294 141.43693 -1967.8647 0 541200 -1967.8647 -1967.8647 -15.598717 -31.366405 47.906461 -63.336208 -1967.8647 0 541300 -1967.8647 -1967.8647 -10.715958 -26.901693 0.77871324 -6.0248952 -1967.8647 0 541400 -1967.8647 -1967.8647 -3.2921331 -6.011491 0.66151926 -4.5264276 -1967.8647 0 541500 -1967.8647 -1967.8647 -0.84836777 5.3786383 -0.99316043 -6.9305812 -1967.8647 0 541600 -1967.8647 -1967.8647 0.38135859 0.44268239 0.34531463 0.35607874 -1967.8647 0 541700 -1967.8647 -1967.8647 0.010449879 0.093874313 -0.055123668 -0.0074010079 -1967.8647 0 541800 -1967.8647 -1967.8647 -0.065388623 -0.095103819 -0.048232392 -0.05282966 -1967.8647 0 541900 -1967.8647 -1967.8647 0.00059018994 0.00032313898 0.00069442104 0.00075300979 -1967.8647 0 542000 -1967.8647 -1967.8647 -0.0001292362 3.660766e-06 0.00043223254 -0.0008236019 -1967.8647 0 542100 -1967.8647 -1967.8647 -1.8700496e-08 8.0251236e-09 -9.9233022e-08 3.5106411e-08 -1967.8647 0 542175 -1967.8647 -1967.8647 3.2814714e-08 4.9220362e-08 6.3822825e-09 4.2841498e-08 -1967.8647 0 Loop time of 2.19912 on 1 procs for 1222 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.75893572 -1967.86474066 -1967.86474066 Force two-norm initial, final = 18.9421 7.61986e-11 Force max component initial, final = 17.9262 4.27445e-11 Final line search alpha, max atom move = 1 4.27445e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6533 | 1.6533 | 1.6533 | 0.0 | 75.18 Neigh | 0.24179 | 0.24179 | 0.24179 | 0.0 | 10.99 Comm | 0.085683 | 0.085683 | 0.085683 | 0.0 | 3.90 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.02 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.06 Other | | 0.2166 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 542175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542175 -1967.241 -1967.241 3606.7709 817.00507 -823.75559 10827.063 -1967.241 0 542200 -1967.2683 -1967.2683 1189.089 474.77453 1184.2037 1908.2889 -1967.2683 0 542300 -1967.2713 -1967.2713 19.372398 -21.888282 -6.606568 86.612045 -1967.2713 0 542400 -1967.2713 -1967.2713 1.338364 4.324022 6.6737574 -6.9826875 -1967.2713 0 542500 -1967.2713 -1967.2713 -2.3483173 10.33763 -9.746546 -7.6360363 -1967.2713 0 542600 -1967.2713 -1967.2713 2.536732 1.8853662 1.9920738 3.732756 -1967.2713 0 542700 -1967.2713 -1967.2713 -0.097538921 -0.093546325 -0.10840591 -0.090664527 -1967.2713 0 542800 -1967.2713 -1967.2713 -0.30223517 0.15594643 -0.35898332 -0.70366863 -1967.2713 0 542900 -1967.2713 -1967.2713 -0.15708049 1.3494763 -2.1218282 0.3011105 -1967.2713 0 543000 -1967.2713 -1967.2713 -0.0074423516 -0.0069836649 -0.0062828914 -0.0090604986 -1967.2713 0 543100 -1967.2713 -1967.2713 -0.00036023979 -0.00029718489 -0.00025327969 -0.00053025479 -1967.2713 0 543200 -1967.2713 -1967.2713 1.1561056e-06 6.0995999e-07 4.5051453e-06 -1.6467885e-06 -1967.2713 0 543254 -1967.2713 -1967.2713 1.6111966e-07 4.6907368e-07 -5.7874936e-09 2.007279e-08 -1967.2713 0 Loop time of 1.96404 on 1 procs for 1079 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 = -1967.24096045 -1967.2713452 -1967.2713452 Force two-norm initial, final = 9.90666 4.22286e-10 Force max component initial, final = 9.40132 4.07397e-10 Final line search alpha, max atom move = 1 4.07397e-10 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5169 | 1.5169 | 1.5169 | 0.0 | 77.23 Neigh | 0.18109 | 0.18109 | 0.18109 | 0.0 | 9.22 Comm | 0.073933 | 0.073933 | 0.073933 | 0.0 | 3.76 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.06 Other | | 0.1906 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 543254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543254 -1966.0632 -1966.0632 7036.5586 -1814.4701 1581.9643 21342.182 -1966.0632 0 543300 -1966.1683 -1966.1683 -682.79655 -2208.1833 -288.14389 447.93753 -1966.1683 0 543400 -1966.1734 -1966.1734 -35.796401 -1.0165391 38.866709 -145.23937 -1966.1734 0 543500 -1966.1736 -1966.1736 -17.693905 -23.566928 -13.707085 -15.807701 -1966.1736 0 543600 -1966.1736 -1966.1736 -1.5223926 -2.0309542 -1.8947394 -0.64148408 -1966.1736 0 543700 -1966.1736 -1966.1736 -0.91134275 -0.82248944 -0.91233499 -0.99920381 -1966.1736 0 543800 -1966.1736 -1966.1736 0.0054144585 -0.021883025 0.021547366 0.016579035 -1966.1736 0 543900 -1966.1736 -1966.1736 -0.0010475061 -0.003923017 0.0033286187 -0.00254812 -1966.1736 0 544000 -1966.1736 -1966.1736 -6.3290927e-06 -2.4295059e-05 1.2131009e-05 -6.8232275e-06 -1966.1736 0 544100 -1966.1736 -1966.1736 -9.8803506e-08 -1.7336709e-07 -5.0965733e-08 -7.2077695e-08 -1966.1736 0 544110 -1966.1736 -1966.1736 9.8950946e-08 1.916311e-07 2.6776495e-08 7.8445244e-08 -1966.1736 0 Loop time of 1.76605 on 1 procs for 856 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.06318765 -1966.17359915 -1966.17359915 Force two-norm initial, final = 19.5291 1.89563e-10 Force max component initial, final = 18.5361 1.66527e-10 Final line search alpha, max atom move = 1 1.66527e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 70.40 Neigh | 0.26529 | 0.26529 | 0.26529 | 0.0 | 15.02 Comm | 0.065787 | 0.065787 | 0.065787 | 0.0 | 3.73 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.05 Other | | 0.1904 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 227 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 : 544110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544110 -1965.099 -1965.099 6356.735 -1746.4307 1383.3809 19433.255 -1965.099 0 544200 -1965.1893 -1965.1893 69.846752 -29.94459 213.21949 26.265353 -1965.1893 0 544300 -1965.1899 -1965.1899 9.5872204 23.445732 -15.076111 20.39204 -1965.1899 0 544400 -1965.1899 -1965.1899 3.9304212 5.2344054 4.8079064 1.7489519 -1965.1899 0 544500 -1965.1899 -1965.1899 -1.9912112 -2.0571905 -4.5027646 0.58632152 -1965.1899 0 544600 -1965.1899 -1965.1899 0.33804455 0.78601767 -1.4213075 1.6494234 -1965.1899 0 544700 -1965.1899 -1965.1899 -0.021122173 -0.043050025 0.038097339 -0.058413834 -1965.1899 0 544800 -1965.1899 -1965.1899 -0.00020540751 -0.018702303 0.0061963955 0.011889685 -1965.1899 0 544900 -1965.1899 -1965.1899 -1.9742433e-06 -4.0175016e-07 -4.9789858e-07 -5.0230812e-06 -1965.1899 0 544937 -1965.1899 -1965.1899 3.5468885e-09 -3.0896526e-07 -4.1659552e-07 7.3620144e-07 -1965.1899 0 Loop time of 1.63599 on 1 procs for 827 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 = -1965.09900467 -1965.18993342 -1965.18993342 Force two-norm initial, final = 17.7742 7.9592e-10 Force max component initial, final = 16.8857 6.39672e-10 Final line search alpha, max atom move = 1 6.39672e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1508 | 1.1508 | 1.1508 | 0.0 | 70.34 Neigh | 0.27128 | 0.27128 | 0.27128 | 0.0 | 16.58 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 3.98 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.1477 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 237 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 : 544937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544937 -1964.2795 -1964.2795 5486.2969 -1560.7308 1198.4174 16821.204 -1964.2795 0 545000 -1964.3454 -1964.3454 -680.2624 -855.54387 -600.05942 -585.1839 -1964.3454 0 545100 -1964.3477 -1964.3477 1.4179216 26.907399 -0.075622383 -22.578012 -1964.3477 0 545200 -1964.3477 -1964.3477 -5.5626587 2.3311184 -19.839149 0.82005427 -1964.3477 0 545300 -1964.3477 -1964.3477 0.017310358 0.9200031 -0.82771985 -0.040352174 -1964.3477 0 545400 -1964.3477 -1964.3477 -0.58546243 -0.33336111 -0.79994261 -0.62308356 -1964.3477 0 545500 -1964.3477 -1964.3477 0.01129387 -0.0096260089 0.02834669 0.015160928 -1964.3477 0 545600 -1964.3477 -1964.3477 -3.8951472e-05 -0.00016270592 0.00010252131 -5.6669813e-05 -1964.3477 0 545700 -1964.3477 -1964.3477 5.1415593e-07 6.7255015e-07 7.3257119e-07 1.3734644e-07 -1964.3477 0 545717 -1964.3477 -1964.3477 -5.1026786e-08 -4.0675209e-08 -3.3938274e-08 -7.8466875e-08 -1964.3477 0 Loop time of 1.68029 on 1 procs for 780 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 = -1964.27952871 -1964.34773688 -1964.34773688 Force two-norm initial, final = 15.3796 2.15908e-10 Force max component initial, final = 14.6221 6.82075e-11 Final line search alpha, max atom move = 1 6.82075e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 75.55 Neigh | 0.17836 | 0.17836 | 0.17836 | 0.0 | 10.62 Comm | 0.060614 | 0.060614 | 0.060614 | 0.0 | 3.61 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.05 Other | | 0.1708 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 545717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545717 -1963.6117 -1963.6117 4526.1902 -1410.5766 988.014 14001.133 -1963.6117 0 545800 -1963.6576 -1963.6576 78.768982 -186.34456 217.98923 204.66227 -1963.6576 0 545900 -1963.6585 -1963.6585 -47.138724 -88.471717 39.527298 -92.471753 -1963.6585 0 546000 -1963.6585 -1963.6585 -2.1319191 2.2992636 -3.793904 -4.901117 -1963.6585 0 546100 -1963.6585 -1963.6585 -20.673276 -57.480363 -14.541622 10.002156 -1963.6585 0 546200 -1963.6585 -1963.6585 -0.67569272 1.0966185 -1.6770775 -1.4466191 -1963.6585 0 546300 -1963.6585 -1963.6585 -0.58161431 -0.88024966 -0.26979046 -0.59480281 -1963.6585 0 546400 -1963.6585 -1963.6585 -0.37250981 -0.66166718 -0.27176302 -0.18409924 -1963.6585 0 546500 -1963.6585 -1963.6585 0.096139954 0.068264141 0.11725725 0.10289847 -1963.6585 0 546600 -1963.6585 -1963.6585 -0.011077888 0.00071322925 -0.010018351 -0.023928542 -1963.6585 0 546700 -1963.6585 -1963.6585 -0.002236406 -0.0025552751 -0.0014571387 -0.002696804 -1963.6585 0 546800 -1963.6585 -1963.6585 -5.7142568e-05 -6.9758227e-05 -6.2059806e-05 -3.9609671e-05 -1963.6585 0 546885 -1963.6585 -1963.6585 -6.9820998e-07 -3.9930723e-07 -8.3573777e-07 -8.5958494e-07 -1963.6585 0 Loop time of 2.30281 on 1 procs for 1168 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.6117019 -1963.65847971 -1963.65847971 Force two-norm initial, final = 12.7924 1.10324e-09 Force max component initial, final = 12.1752 7.47474e-10 Final line search alpha, max atom move = 1 7.47474e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6757 | 1.6757 | 1.6757 | 0.0 | 72.77 Neigh | 0.3021 | 0.3021 | 0.3021 | 0.0 | 13.12 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 4.73 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.05 Other | | 0.2146 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 546885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546885 -1963.0965 -1963.0965 3432.3416 -1128.9248 720.76616 10705.183 -1963.0965 0 546900 -1963.1202 -1963.1202 -3127.2542 -1884.5536 -6506.5856 -990.62337 -1963.1202 0 547000 -1963.1246 -1963.1246 -36.317404 -178.26551 37.778887 31.534409 -1963.1246 0 547100 -1963.1247 -1963.1247 -10.586928 -16.936801 0.26735017 -15.091334 -1963.1247 0 547200 -1963.1247 -1963.1247 1.1858965 -2.7436306 7.2497572 -0.94843704 -1963.1247 0 547300 -1963.1247 -1963.1247 2.0745786 2.0763141 1.8358284 2.3115933 -1963.1247 0 547400 -1963.1247 -1963.1247 -0.027032023 -0.29609804 0.32367854 -0.10867657 -1963.1247 0 547500 -1963.1247 -1963.1247 -0.00073670254 -0.0030451245 0.0021178189 -0.001282802 -1963.1247 0 547600 -1963.1247 -1963.1247 -4.7955234e-05 -0.00015263427 6.3502152e-05 -5.4733578e-05 -1963.1247 0 547667 -1963.1247 -1963.1247 -9.5277715e-07 -1.3934886e-06 -9.7070319e-07 -4.9413964e-07 -1963.1247 0 Loop time of 2.04229 on 1 procs for 782 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 = -1963.09648198 -1963.12467327 -1963.12467327 Force two-norm initial, final = 9.79003 1.54356e-09 Force max component initial, final = 9.31196 1.21246e-09 Final line search alpha, max atom move = 1 1.21246e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5119 | 1.5119 | 1.5119 | 0.0 | 74.03 Neigh | 0.28232 | 0.28232 | 0.28232 | 0.0 | 13.82 Comm | 0.056137 | 0.056137 | 0.056137 | 0.0 | 2.75 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.04 Other | | 0.1908 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 177 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 : 547667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547667 -1962.7305 -1962.7305 2370.7852 -956.72886 503.97091 7565.1137 -1962.7305 0 547700 -1962.7438 -1962.7438 -959.34285 -1394.4916 529.31836 -2012.8554 -1962.7438 0 547800 -1962.7447 -1962.7447 132.09263 363.37904 -59.401365 92.300223 -1962.7447 0 547900 -1962.7448 -1962.7448 -7.084077 -3.6153996 -9.041458 -8.5953732 -1962.7448 0 548000 -1962.7448 -1962.7448 0.11404092 -1.1718226 0.66898885 0.84495646 -1962.7448 0 548100 -1962.7448 -1962.7448 0.3086245 0.3974237 0.22895466 0.29949513 -1962.7448 0 548200 -1962.7448 -1962.7448 0.34043615 0.47626486 0.22157346 0.32347014 -1962.7448 0 548300 -1962.7448 -1962.7448 0.0091306758 -0.0260432 -0.0034963764 0.056931604 -1962.7448 0 548400 -1962.7448 -1962.7448 0.0040739419 0.0042982073 0.0027652536 0.0051583648 -1962.7448 0 548500 -1962.7448 -1962.7448 0.00022778631 -7.9492974e-05 8.8332272e-06 0.00075401869 -1962.7448 0 548600 -1962.7448 -1962.7448 1.1757547e-07 -5.4868929e-07 -1.0852842e-06 1.9866999e-06 -1962.7448 0 548613 -1962.7448 -1962.7448 -4.7388721e-08 7.0901522e-07 4.6300329e-07 -1.3141847e-06 -1962.7448 0 Loop time of 1.98715 on 1 procs for 946 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 = -1962.73045527 -1962.74476736 -1962.74476736 Force two-norm initial, final = 6.93296 1.43196e-09 Force max component initial, final = 6.58216 1.14342e-09 Final line search alpha, max atom move = 1 1.14342e-09 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4781 | 1.4781 | 1.4781 | 0.0 | 74.38 Neigh | 0.25059 | 0.25059 | 0.25059 | 0.0 | 12.61 Comm | 0.068594 | 0.068594 | 0.068594 | 0.0 | 3.45 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.05 Other | | 0.1886 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 548613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548613 -1962.512 -1962.512 1534.5913 -377.63812 347.29719 4634.1149 -1962.512 0 548700 -1962.5172 -1962.5172 10.723495 3.8000148 4.6292427 23.741227 -1962.5172 0 548800 -1962.5173 -1962.5173 8.1783238 18.611578 8.1544769 -2.2310835 -1962.5173 0 548900 -1962.5173 -1962.5173 0.075102705 0.23571809 -1.9957268 1.9853168 -1962.5173 0 549000 -1962.5173 -1962.5173 0.080762524 0.025965456 0.4227705 -0.20644839 -1962.5173 0 549100 -1962.5173 -1962.5173 0.014835984 0.043438751 -0.010122008 0.011191209 -1962.5173 0 549200 -1962.5173 -1962.5173 0.0043043951 0.0027623993 0.0068405265 0.0033102593 -1962.5173 0 549300 -1962.5173 -1962.5173 0.0009957948 -0.0017061964 0.0034268413 0.0012667395 -1962.5173 0 549400 -1962.5173 -1962.5173 1.06897e-06 8.5790247e-07 1.5237008e-06 8.2530668e-07 -1962.5173 0 549461 -1962.5173 -1962.5173 -1.486625e-07 1.689996e-07 -2.8713103e-07 -3.2785606e-07 -1962.5173 0 Loop time of 1.91343 on 1 procs for 848 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 = -1962.51197489 -1962.51726738 -1962.51726738 Force two-norm initial, final = 4.22332 4.12767e-10 Force max component initial, final = 4.03269 2.85307e-10 Final line search alpha, max atom move = 1 2.85307e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 75.22 Neigh | 0.18551 | 0.18551 | 0.18551 | 0.0 | 9.70 Comm | 0.080779 | 0.080779 | 0.080779 | 0.0 | 4.22 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.05 Other | | 0.2067 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 116 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 : 549461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549461 -1962.439 -1962.439 506.66929 -123.22374 106.62729 1536.6043 -1962.439 0 549500 -1962.4396 -1962.4396 -12.318793 -3.51806 48.575951 -82.014269 -1962.4396 0 549600 -1962.4396 -1962.4396 -2.0738849 -6.8396984 -4.5091606 5.1272044 -1962.4396 0 549700 -1962.4396 -1962.4396 0.14393603 4.4979111 -2.4599708 -1.6061322 -1962.4396 0 549800 -1962.4396 -1962.4396 0.21590265 1.25109 -0.76679688 0.16341485 -1962.4396 0 549900 -1962.4396 -1962.4396 -0.21038579 -1.4090367 1.4928977 -0.71501832 -1962.4396 0 550000 -1962.4396 -1962.4396 -0.096071179 -0.045382702 -0.19409255 -0.048738281 -1962.4396 0 550100 -1962.4396 -1962.4396 -0.0034864732 -0.011628795 -0.0084457653 0.0096151403 -1962.4396 0 550168 -1962.4396 -1962.4396 -0.00066333147 -0.0033822503 -0.0017089397 0.0031011956 -1962.4396 0 Loop time of 1.59428 on 1 procs for 707 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 = -1962.43903254 -1962.43964183 -1962.43964183 Force two-norm initial, final = 1.40194 5.89082e-06 Force max component initial, final = 1.33733 2.94374e-06 Final line search alpha, max atom move = 1 2.94374e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2519 | 1.2519 | 1.2519 | 0.0 | 78.52 Neigh | 0.11521 | 0.11521 | 0.11521 | 0.0 | 7.23 Comm | 0.06947 | 0.06947 | 0.06947 | 0.0 | 4.36 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.05 Other | | 0.1568 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 550168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550168 -1962.5116 -1962.5116 -441.80144 165.3452 -71.84108 -1418.9084 -1962.5116 0 550200 -1962.5121 -1962.5121 -22.519939 -74.63146 21.948592 -14.87695 -1962.5121 0 550300 -1962.5121 -1962.5121 2.4857762 17.906616 -15.953424 5.5041365 -1962.5121 0 550400 -1962.5121 -1962.5121 0.065837648 0.305234 0.43059354 -0.53831459 -1962.5121 0 550500 -1962.5121 -1962.5121 -0.04783322 0.0080898929 -0.0067296239 -0.14485993 -1962.5121 0 550600 -1962.5121 -1962.5121 -0.1290314 -0.065324623 -0.1962343 -0.12553527 -1962.5121 0 550619 -1962.5121 -1962.5121 -0.016853398 0.055172754 -0.1011876 -0.0045453509 -1962.5121 0 Loop time of 0.767111 on 1 procs for 451 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.51162635 -1962.51213048 -1962.51213048 Force two-norm initial, final = 1.2943 0.000102421 Force max component initial, final = 1.23495 8.80657e-05 Final line search alpha, max atom move = 1 8.80657e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57242 | 0.57242 | 0.57242 | 0.0 | 74.62 Neigh | 0.0958 | 0.0958 | 0.0958 | 0.0 | 12.49 Comm | 0.029559 | 0.029559 | 0.029559 | 0.0 | 3.85 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.06 Other | | 0.06877 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 550619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550619 -1962.7298 -1962.7298 -1347.4403 461.43174 -281.84692 -4221.9059 -1962.7298 0 550700 -1962.7345 -1962.7345 -72.196754 207.48386 -61.789857 -362.28426 -1962.7345 0 550800 -1962.7346 -1962.7346 0.39977183 1.147174 2.2658985 -2.213757 -1962.7346 0 550900 -1962.7346 -1962.7346 2.0093395 2.076823 1.656392 2.2948036 -1962.7346 0 551000 -1962.7346 -1962.7346 0.27047836 0.94167221 -0.14512269 0.014885555 -1962.7346 0 551100 -1962.7346 -1962.7346 0.011865723 0.0030769837 0.0095511615 0.022969023 -1962.7346 0 551171 -1962.7346 -1962.7346 -0.00043317624 -0.0018417219 -0.00042909112 0.00097128427 -1962.7346 0 Loop time of 1.07133 on 1 procs for 552 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 = -1962.72984545 -1962.73459302 -1962.73459302 Force two-norm initial, final = 3.85976 1.96777e-06 Force max component initial, final = 3.67441 1.6027e-06 Final line search alpha, max atom move = 1 1.6027e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80033 | 0.80033 | 0.80033 | 0.0 | 74.70 Neigh | 0.14313 | 0.14313 | 0.14313 | 0.0 | 13.36 Comm | 0.037944 | 0.037944 | 0.037944 | 0.0 | 3.54 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.05 Other | | 0.08925 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 551171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551171 -1963.0949 -1963.0949 -2212.6022 800.40209 -466.82498 -6971.3838 -1963.0949 0 551200 -1963.1071 -1963.1071 -344.06947 -449.74259 -717.41732 134.95151 -1963.1071 0 551300 -1963.1081 -1963.1081 4.224091 7.6794213 39.836146 -34.843295 -1963.1081 0 551400 -1963.1082 -1963.1082 0.72625942 1.0563258 -1.3502087 2.4726612 -1963.1082 0 551500 -1963.1082 -1963.1082 -0.80645628 -1.6034055 -0.63448319 -0.18148015 -1963.1082 0 551600 -1963.1082 -1963.1082 -0.098378966 -0.15095757 -0.14412102 -5.8306681e-05 -1963.1082 0 551700 -1963.1082 -1963.1082 -0.18365862 0.053743856 -0.1046046 -0.5001151 -1963.1082 0 551800 -1963.1082 -1963.1082 -0.013255494 -0.015449068 -0.019020683 -0.0052967313 -1963.1082 0 551900 -1963.1082 -1963.1082 0.0002666253 0.00064105283 0.00046607987 -0.0003072568 -1963.1082 0 552000 -1963.1082 -1963.1082 -1.0951415e-06 3.6750806e-06 -6.2650641e-06 -6.9544093e-07 -1963.1082 0 Loop time of 1.5111 on 1 procs for 829 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 = -1963.09494005 -1963.10815694 -1963.10815694 Force two-norm initial, final = 6.3781 6.39628e-09 Force max component initial, final = 6.0667 5.45119e-09 Final line search alpha, max atom move = 1 5.45119e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 75.35 Neigh | 0.17859 | 0.17859 | 0.17859 | 0.0 | 11.82 Comm | 0.056136 | 0.056136 | 0.056136 | 0.0 | 3.71 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1367 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 552000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552000 -1963.6094 -1963.6094 -3147.6594 969.02926 -698.68307 -9713.3243 -1963.6094 0 552100 -1963.6352 -1963.6352 -264.53833 -61.790652 -82.114909 -649.70942 -1963.6352 0 552200 -1963.6354 -1963.6354 -18.926469 -29.160688 2.1955336 -29.814251 -1963.6354 0 552300 -1963.6354 -1963.6354 -9.0169829 -17.883339 1.450711 -10.61832 -1963.6354 0 552400 -1963.6354 -1963.6354 -0.41999885 -0.67407586 -0.57370738 -0.012213317 -1963.6354 0 552500 -1963.6354 -1963.6354 0.10749355 0.14066364 0.044411125 0.13740589 -1963.6354 0 552600 -1963.6354 -1963.6354 -0.0062709976 0.036110404 -0.1120501 0.057126708 -1963.6354 0 552700 -1963.6354 -1963.6354 -0.003349589 -0.026726826 -0.014879957 0.031558017 -1963.6354 0 552800 -1963.6354 -1963.6354 -0.0006149996 -0.00022127385 -0.0011309813 -0.00049274367 -1963.6354 0 552807 -1963.6354 -1963.6354 0.00070368964 0.00075020353 0.0006738542 0.00068701119 -1963.6354 0 Loop time of 1.58445 on 1 procs for 807 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 = -1963.60944721 -1963.63537151 -1963.63537151 Force two-norm initial, final = 8.87304 1.07107e-06 Force max component initial, final = 8.45136 6.5256e-07 Final line search alpha, max atom move = 1 6.5256e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1901 | 1.1901 | 1.1901 | 0.0 | 75.11 Neigh | 0.17987 | 0.17987 | 0.17987 | 0.0 | 11.35 Comm | 0.051769 | 0.051769 | 0.051769 | 0.0 | 3.27 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.05 Other | | 0.1617 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 158 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 : 552807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552807 -1964.2762 -1964.2762 -3926.4945 1214.8736 -830.98038 -12163.377 -1964.2762 0 552900 -1964.3177 -1964.3177 143.63322 797.71669 -459.64097 92.823935 -1964.3177 0 553000 -1964.3183 -1964.3183 -7.6234563 -22.370743 -9.4166685 8.9170423 -1964.3183 0 553100 -1964.3183 -1964.3183 -3.3221224 4.7488138 -18.213447 3.4982662 -1964.3183 0 553200 -1964.3183 -1964.3183 0.71527443 -3.6209804 -3.1996725 8.9664761 -1964.3183 0 553300 -1964.3183 -1964.3183 0.80201773 -0.020021074 0.17428589 2.2517884 -1964.3183 0 553400 -1964.3183 -1964.3183 0.16274511 0.72105356 0.69742756 -0.93024581 -1964.3183 0 553500 -1964.3183 -1964.3183 0.099741986 -0.1032733 0.29980997 0.10268929 -1964.3183 0 553600 -1964.3183 -1964.3183 0.016234743 -0.085363262 0.003159648 0.13090784 -1964.3183 0 553700 -1964.3183 -1964.3183 -0.00011944484 -9.4721841e-05 -9.9222684e-05 -0.00016439 -1964.3183 0 553800 -1964.3183 -1964.3183 1.1185596e-05 1.2474684e-05 1.1664969e-05 9.4171348e-06 -1964.3183 0 553867 -1964.3183 -1964.3183 -1.703219e-08 -2.3951183e-08 -4.3253625e-09 -2.2820024e-08 -1964.3183 0 Loop time of 2.07504 on 1 procs for 1060 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 = -1964.27618316 -1964.31828254 -1964.31828254 Force two-norm initial, final = 11.1181 6.62887e-11 Force max component initial, final = 10.5805 2.08271e-11 Final line search alpha, max atom move = 1 2.08271e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5696 | 1.5696 | 1.5696 | 0.0 | 75.64 Neigh | 0.24723 | 0.24723 | 0.24723 | 0.0 | 11.91 Comm | 0.069616 | 0.069616 | 0.069616 | 0.0 | 3.35 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.05 Other | | 0.1872 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 553867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553867 -1965.0937 -1965.0937 -4746.8522 1308.556 -1027.6177 -14521.495 -1965.0937 0 553900 -1965.1504 -1965.1504 -959.15521 -1182.4125 832.59126 -2527.6444 -1965.1504 0 554000 -1965.1547 -1965.1547 239.91335 443.98715 148.73777 127.01512 -1965.1547 0 554100 -1965.1547 -1965.1547 -18.529174 -12.313597 -0.64040781 -42.633517 -1965.1547 0 554200 -1965.1548 -1965.1548 -0.623184 -1.5065798 -1.9959482 1.6329761 -1965.1548 0 554300 -1965.1548 -1965.1548 -3.6276942 -5.9034911 0.19430317 -5.1738946 -1965.1548 0 554400 -1965.1548 -1965.1548 -0.37188223 -0.26472775 -0.78670459 -0.06421434 -1965.1548 0 554483 -1965.1548 -1965.1548 0.22631952 0.17245674 0.079762683 0.42673914 -1965.1548 0 Loop time of 1.24923 on 1 procs for 616 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 = -1965.09373633 -1965.15475441 -1965.15475441 Force two-norm initial, final = 13.2674 0.000449101 Force max component initial, final = 12.6279 0.000371097 Final line search alpha, max atom move = 1 0.000371097 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90048 | 0.90048 | 0.90048 | 0.0 | 72.08 Neigh | 0.2078 | 0.2078 | 0.2078 | 0.0 | 16.63 Comm | 0.04522 | 0.04522 | 0.04522 | 0.0 | 3.62 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.05 Other | | 0.09495 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 554483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554483 -1966.0519 -1966.0519 -5396.3659 1447.7055 -1151.6323 -16485.171 -1966.0519 0 554500 -1966.1198 -1966.1198 -1289.3539 1309.3781 -2213.8706 -2963.5692 -1966.1198 0 554600 -1966.1323 -1966.1323 185.77017 322.0172 -110.4995 345.7928 -1966.1323 0 554700 -1966.1325 -1966.1325 -23.299321 -52.260055 -4.6985146 -12.939395 -1966.1325 0 554800 -1966.1325 -1966.1325 -0.24509532 -17.891634 13.530189 3.6261581 -1966.1325 0 554900 -1966.1325 -1966.1325 -0.45021753 -0.34601807 -0.50128809 -0.50334645 -1966.1325 0 555000 -1966.1325 -1966.1325 0.13894914 -0.10702513 0.43902413 0.084848413 -1966.1325 0 555100 -1966.1325 -1966.1325 0.0050022304 0.010483926 0.0057432926 -0.0012205273 -1966.1325 0 555200 -1966.1325 -1966.1325 -3.326948e-06 3.3504215e-06 -9.5256028e-06 -3.8056629e-06 -1966.1325 0 555300 -1966.1325 -1966.1325 4.4288114e-07 5.0739754e-07 -1.2159094e-07 9.4283683e-07 -1966.1325 0 555335 -1966.1325 -1966.1325 -8.8420396e-08 -7.3039908e-08 1.2960847e-08 -2.0518213e-07 -1966.1325 0 Loop time of 2.02357 on 1 procs for 852 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 = -1966.05192773 -1966.13248046 -1966.13248046 Force two-norm initial, final = 15.066 2.32554e-10 Force max component initial, final = 14.3302 1.78366e-10 Final line search alpha, max atom move = 1 1.78366e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3768 | 1.3768 | 1.3768 | 0.0 | 68.04 Neigh | 0.38429 | 0.38429 | 0.38429 | 0.0 | 18.99 Comm | 0.065382 | 0.065382 | 0.065382 | 0.0 | 3.23 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.05 Other | | 0.1959 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 555335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555335 -1967.1268 -1967.1268 -5949.7823 1412.9379 -1244.56 -18017.725 -1967.1268 0 555400 -1967.2208 -1967.2208 -76.753438 294.89932 684.01139 -1209.171 -1967.2208 0 555500 -1967.2244 -1967.2244 69.757696 -24.336216 377.31637 -143.70706 -1967.2244 0 555600 -1967.2244 -1967.2244 -92.324333 -87.312995 -76.323758 -113.33625 -1967.2244 0 555700 -1967.2245 -1967.2245 -50.960772 -68.025226 -61.5045 -23.352589 -1967.2245 0 555800 -1967.2245 -1967.2245 -1.1951697 3.1620487 -10.461668 3.7141098 -1967.2245 0 555900 -1967.2245 -1967.2245 0.79641363 1.4449312 0.48792493 0.45638473 -1967.2245 0 556000 -1967.2245 -1967.2245 0.78285423 0.34476429 1.3757201 0.62807828 -1967.2245 0 556100 -1967.2245 -1967.2245 0.00020810214 0.00019715934 0.00017885493 0.00024829215 -1967.2245 0 556200 -1967.2245 -1967.2245 -1.0057495e-08 -1.160261e-07 1.4844858e-08 7.1008755e-08 -1967.2245 0 556231 -1967.2245 -1967.2245 -2.7871273e-08 9.8269256e-08 -2.4661187e-07 6.4728793e-08 -1967.2245 0 Loop time of 1.78844 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 = -1967.12678863 -1967.22445596 -1967.22445596 Force two-norm initial, final = 16.4547 2.82307e-10 Force max component initial, final = 15.656 2.14204e-10 Final line search alpha, max atom move = 1 2.14204e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3061 | 1.3061 | 1.3061 | 0.0 | 73.03 Neigh | 0.24271 | 0.24271 | 0.24271 | 0.0 | 13.57 Comm | 0.068701 | 0.068701 | 0.068701 | 0.0 | 3.84 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.07 Other | | 0.1694 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 556231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556231 -1968.2689 -1968.2689 -6080.4313 1319.9311 -1203.639 -18357.586 -1968.2689 0 556300 -1968.3704 -1968.3704 44.869658 157.98068 192.28973 -215.66144 -1968.3704 0 556400 -1968.3732 -1968.3732 -99.91851 0.016574687 -57.78818 -241.98393 -1968.3732 0 556500 -1968.3732 -1968.3732 1.0488621 -24.85444 3.991919 24.009107 -1968.3732 0 556600 -1968.3732 -1968.3732 -10.145098 -8.1396574 -16.516809 -5.778827 -1968.3732 0 556700 -1968.3732 -1968.3732 -2.9758241 -3.6373068 -9.0736625 3.7834971 -1968.3732 0 556800 -1968.3732 -1968.3732 -0.38241882 -0.52123191 -0.77158304 0.14555848 -1968.3732 0 556900 -1968.3732 -1968.3732 0.0097531467 0.0076410671 0.0075279827 0.01409039 -1968.3732 0 557000 -1968.3732 -1968.3732 -0.00095340274 -0.0012024751 -0.0026985059 0.0010407728 -1968.3732 0 557100 -1968.3732 -1968.3732 -4.520871e-07 -4.5482929e-07 -4.22377e-07 -4.7905501e-07 -1968.3732 0 557200 -1968.3732 -1968.3732 8.2221664e-08 1.1894163e-07 1.3271799e-07 -4.9946262e-09 -1968.3732 0 557237 -1968.3732 -1968.3732 4.8192856e-08 1.2202105e-08 1.1540034e-07 1.6976121e-08 -1968.3732 0 Loop time of 2.37471 on 1 procs for 1006 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 = -1968.26889487 -1968.37322324 -1968.37322324 Force two-norm initial, final = 16.7759 1.35263e-10 Force max component initial, final = 15.9442 1.00191e-10 Final line search alpha, max atom move = 1 1.00191e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7067 | 1.7067 | 1.7067 | 0.0 | 71.87 Neigh | 0.33733 | 0.33733 | 0.33733 | 0.0 | 14.20 Comm | 0.099649 | 0.099649 | 0.099649 | 0.0 | 4.20 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.05 Other | | 0.2295 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 557237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557237 -1969.3842 -1969.3842 -5829.6413 1080.5497 -1221.2311 -17348.243 -1969.3842 0 557300 -1969.4757 -1969.4757 -128.52651 225.66989 -512.72607 -98.523347 -1969.4757 0 557400 -1969.4787 -1969.4787 -371.68032 -330.58512 -212.16653 -572.28931 -1969.4787 0 557500 -1969.4787 -1969.4787 0.53389234 7.4526597 -0.7561229 -5.0948598 -1969.4787 0 557600 -1969.4787 -1969.4787 5.0218806 2.3376984 12.344188 0.38375578 -1969.4787 0 557700 -1969.4787 -1969.4787 -0.21653503 -0.36202446 0.28807018 -0.57565082 -1969.4787 0 557800 -1969.4787 -1969.4787 -0.40751024 -0.62479573 -0.2876539 -0.3100811 -1969.4787 0 557900 -1969.4787 -1969.4787 0.039303732 -0.08705977 0.22123796 -0.016267 -1969.4787 0 558000 -1969.4787 -1969.4787 0.00044226676 0.0035614719 -0.0020621754 -0.00017249618 -1969.4787 0 558100 -1969.4787 -1969.4787 -6.9126518e-07 1.1894467e-06 -6.0382105e-06 2.7749682e-06 -1969.4787 0 558108 -1969.4787 -1969.4787 1.8452667e-06 3.5252715e-06 -2.8246937e-06 4.8352222e-06 -1969.4787 0 Loop time of 2.12872 on 1 procs for 871 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 = -1969.38424153 -1969.47873109 -1969.47873109 Force two-norm initial, final = 15.8621 5.89255e-09 Force max component initial, final = 15.0609 4.198e-09 Final line search alpha, max atom move = 1 4.198e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.432 | 1.432 | 1.432 | 0.0 | 67.27 Neigh | 0.44257 | 0.44257 | 0.44257 | 0.0 | 20.79 Comm | 0.072971 | 0.072971 | 0.072971 | 0.0 | 3.43 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.05 Other | | 0.1799 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 558108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558108 -1970.3269 -1970.3269 -4963.592 558.37156 -939.91175 -14509.236 -1970.3269 0 558200 -1970.391 -1970.391 -122.62657 -221.41558 8.2770583 -154.74119 -1970.391 0 558300 -1970.3914 -1970.3914 40.285994 65.985424 1.1538801 53.718677 -1970.3914 0 558400 -1970.3914 -1970.3914 -0.64546776 -0.89390653 2.3989403 -3.4414371 -1970.3914 0 558500 -1970.3914 -1970.3914 -1.175425 -3.761379 0.32432776 -0.089223689 -1970.3914 0 558600 -1970.3914 -1970.3914 -0.17822785 -0.085349722 -0.32761164 -0.12172219 -1970.3914 0 558700 -1970.3914 -1970.3914 -0.18561276 -0.029894486 -0.18303656 -0.34390723 -1970.3914 0 558800 -1970.3914 -1970.3914 -0.078101705 -0.07845717 -0.054682758 -0.10116519 -1970.3914 0 558900 -1970.3914 -1970.3914 0.0012350475 0.012545342 -0.0017108433 -0.0071293565 -1970.3914 0 558990 -1970.3914 -1970.3914 -0.0051734389 -0.028559899 0.0074793201 0.0055602619 -1970.3914 0 Loop time of 2.31363 on 1 procs for 882 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 = -1970.32693818 -1970.39144367 -1970.39144367 Force two-norm initial, final = 13.238 2.76554e-05 Force max component initial, final = 12.591 2.47729e-05 Final line search alpha, max atom move = 1 2.47729e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7737 | 1.7737 | 1.7737 | 0.0 | 76.66 Neigh | 0.22198 | 0.22198 | 0.22198 | 0.0 | 9.59 Comm | 0.073115 | 0.073115 | 0.073115 | 0.0 | 3.16 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.04 Other | | 0.2437 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 558990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558990 -1970.9144 -1970.9144 -2986.231 110.40273 -378.17877 -8690.9169 -1970.9144 0 559000 -1970.9321 -1970.9321 -3868.5691 -7152.1241 -2870.9594 -1582.6238 -1970.9321 0 559100 -1970.9375 -1970.9375 -53.416384 -69.698234 -59.161643 -31.389274 -1970.9375 0 559200 -1970.9375 -1970.9375 -2.8193586 -6.4884004 -1.6290589 -0.34061651 -1970.9375 0 559300 -1970.9375 -1970.9375 -2.0568325 -1.0696868 2.2215424 -7.3223531 -1970.9375 0 559400 -1970.9375 -1970.9375 0.016259772 0.13085893 -0.15981795 0.077738345 -1970.9375 0 559500 -1970.9375 -1970.9375 -1.9992511e-05 1.0287256e-05 7.5207377e-05 -0.00014547217 -1970.9375 0 559600 -1970.9375 -1970.9375 -5.0896242e-07 -5.7539451e-06 -7.3858908e-06 1.1612949e-05 -1970.9375 0 559700 -1970.9375 -1970.9375 6.6993238e-07 3.9401501e-07 8.2024692e-07 7.9553521e-07 -1970.9375 0 559800 -1970.9375 -1970.9375 1.5281217e-08 1.2257319e-08 2.5428554e-08 8.1577775e-09 -1970.9375 0 559825 -1970.9375 -1970.9375 -2.5702793e-07 -1.2923905e-07 -3.8857449e-07 -2.5327025e-07 -1970.9375 0 Loop time of 1.72055 on 1 procs for 835 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 = -1970.91441782 -1970.93754616 -1970.93754616 Force two-norm initial, final = 7.93012 4.18575e-10 Force max component initial, final = 7.53944 3.37036e-10 Final line search alpha, max atom move = 1 3.37036e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 74.87 Neigh | 0.19778 | 0.19778 | 0.19778 | 0.0 | 11.49 Comm | 0.08105 | 0.08105 | 0.08105 | 0.0 | 4.71 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.1524 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 559825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559825 -1970.9909 -1970.9909 -284.87187 -405.42494 396.63889 -845.82956 -1970.9909 0 559900 -1970.9912 -1970.9912 6.1137527 9.5440245 3.7670896 5.0301439 -1970.9912 0 560000 -1970.9912 -1970.9912 -3.718496 -3.6688475 -2.3358324 -5.1508082 -1970.9912 0 560100 -1970.9912 -1970.9912 0.4714136 0.50314189 0.1365213 0.77457761 -1970.9912 0 560200 -1970.9912 -1970.9912 1.348996 1.83421 0.97220292 1.2405751 -1970.9912 0 560300 -1970.9912 -1970.9912 0.021709444 0.029275302 0.024321934 0.011531095 -1970.9912 0 560400 -1970.9912 -1970.9912 0.0024646947 0.0057665822 0.0023241992 -0.00069669732 -1970.9912 0 560500 -1970.9912 -1970.9912 2.9781822e-05 0.00045368162 -0.00079066674 0.00042633059 -1970.9912 0 560600 -1970.9912 -1970.9912 2.3946505e-06 1.2110977e-05 -6.8128768e-06 1.8858513e-06 -1970.9912 0 560677 -1970.9912 -1970.9912 3.2369898e-08 -2.1046245e-08 -1.1073868e-07 2.2889462e-07 -1970.9912 0 Loop time of 2.32976 on 1 procs for 852 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 = -1970.99092978 -1970.99115232 -1970.99115232 Force two-norm initial, final = 0.916827 2.22831e-10 Force max component initial, final = 0.733625 1.98531e-10 Final line search alpha, max atom move = 1 1.98531e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9478 | 1.9478 | 1.9478 | 0.0 | 83.61 Neigh | 0.080923 | 0.080923 | 0.080923 | 0.0 | 3.47 Comm | 0.086156 | 0.086156 | 0.086156 | 0.0 | 3.70 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.04 Other | | 0.2137 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 560677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560677 -1970.5324 -1970.5324 2511.5594 -1121.8992 1161.3304 7495.2471 -1970.5324 0 560700 -1970.5466 -1970.5466 77.504622 32.871623 252.15269 -52.51045 -1970.5466 0 560800 -1970.5484 -1970.5484 -42.472073 -26.033561 -47.780011 -53.602646 -1970.5484 0 560900 -1970.5484 -1970.5484 -18.66697 -1.8388178 -23.29162 -30.870471 -1970.5484 0 561000 -1970.5484 -1970.5484 -2.3034862 -2.6352279 -3.1093242 -1.1659066 -1970.5484 0 561100 -1970.5484 -1970.5484 -0.98036501 -4.2338695 1.036745 0.25602948 -1970.5484 0 561200 -1970.5484 -1970.5484 -0.82273815 -0.6985985 -0.85717883 -0.91243711 -1970.5484 0 561300 -1970.5484 -1970.5484 -0.014618607 -0.014206402 -0.00044207715 -0.029207342 -1970.5484 0 561400 -1970.5484 -1970.5484 0.00011853117 0.00011632637 0.00012203304 0.0001172341 -1970.5484 0 561500 -1970.5484 -1970.5484 -2.8475913e-07 -5.8222722e-07 -1.1568026e-06 8.8475247e-07 -1970.5484 0 561528 -1970.5484 -1970.5484 -1.1377171e-07 -1.3961647e-07 -1.2338829e-07 -7.831037e-08 -1970.5484 0 Loop time of 3.10774 on 1 procs for 851 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 = -1970.53236849 -1970.54841934 -1970.54841934 Force two-norm initial, final = 6.98186 2.33824e-10 Force max component initial, final = 6.50084 1.21123e-10 Final line search alpha, max atom move = 1 1.21123e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3024 | 2.3024 | 2.3024 | 0.0 | 74.08 Neigh | 0.40252 | 0.40252 | 0.40252 | 0.0 | 12.95 Comm | 0.13673 | 0.13673 | 0.13673 | 0.0 | 4.40 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.03 Other | | 0.2649 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 561528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561528 -1969.6754 -1969.6754 4836.6013 -1684.6384 1774.5709 14419.872 -1969.6754 0 561600 -1969.7302 -1969.7302 1595.2053 1506.1199 965.34937 2314.1465 -1969.7302 0 561700 -1969.7314 -1969.7314 -8.2334909 48.342123 -54.90224 -18.140356 -1969.7314 0 561800 -1969.7315 -1969.7315 0.85079027 2.830386 3.144078 -3.4220932 -1969.7315 0 561900 -1969.7315 -1969.7315 1.3019327 0.3598438 1.8203662 1.725588 -1969.7315 0 562000 -1969.7315 -1969.7315 -0.17853184 -0.38056249 0.39775603 -0.55278905 -1969.7315 0 562100 -1969.7315 -1969.7315 0.00020984535 0.00010583213 -0.0019014713 0.0024251752 -1969.7315 0 562200 -1969.7315 -1969.7315 1.1639857e-05 -7.7370271e-05 5.3496269e-05 5.8793572e-05 -1969.7315 0 562300 -1969.7315 -1969.7315 5.0481201e-06 5.7825801e-06 4.971804e-06 4.3899763e-06 -1969.7315 0 562387 -1969.7315 -1969.7315 4.5323344e-08 1.2621531e-08 1.4855982e-07 -2.5211323e-08 -1969.7315 0 Loop time of 1.91457 on 1 procs for 859 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 = -1969.67543649 -1969.7314654 -1969.7314654 Force two-norm initial, final = 13.3239 1.65433e-10 Force max component initial, final = 12.5087 1.28897e-10 Final line search alpha, max atom move = 1 1.28897e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.426 | 1.426 | 1.426 | 0.0 | 74.48 Neigh | 0.24148 | 0.24148 | 0.24148 | 0.0 | 12.61 Comm | 0.072363 | 0.072363 | 0.072363 | 0.0 | 3.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.05 Other | | 0.1736 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 562387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562387 -1968.6216 -1968.6216 6396.6499 -1778.957 2135.6977 18833.209 -1968.6216 0 562400 -1968.6945 -1968.6945 1054.8235 1459.5944 1194.399 510.47702 -1968.6945 0 562500 -1968.7112 -1968.7112 -46.985421 0.65578413 -168.68396 27.07191 -1968.7112 0 562600 -1968.7117 -1968.7117 4.6481823 6.5349007 5.1509576 2.2586885 -1968.7117 0 562700 -1968.7117 -1968.7117 0.82819954 0.20362885 0.96946871 1.3115011 -1968.7117 0 562800 -1968.7117 -1968.7117 0.12980801 0.36357627 -0.015462106 0.041309858 -1968.7117 0 562900 -1968.7117 -1968.7117 0.065801766 -0.15002529 0.15091065 0.19651993 -1968.7117 0 563000 -1968.7117 -1968.7117 0.049259541 0.080016659 -0.085179518 0.15294148 -1968.7117 0 563100 -1968.7117 -1968.7117 0.0039507871 0.0054518777 0.0059229727 0.00047751086 -1968.7117 0 563200 -1968.7117 -1968.7117 0.00030072897 -0.0012893851 0.0011312944 0.0010602777 -1968.7117 0 563300 -1968.7117 -1968.7117 -5.5532981e-08 -1.525583e-06 -1.1328431e-06 2.4918272e-06 -1968.7117 0 563368 -1968.7117 -1968.7117 3.3042491e-07 2.1042851e-07 8.4424987e-07 -6.3403654e-08 -1968.7117 0 Loop time of 1.88285 on 1 procs for 981 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 = -1968.62163909 -1968.71171543 -1968.71171543 Force two-norm initial, final = 17.3221 7.86564e-10 Force max component initial, final = 16.3417 7.32783e-10 Final line search alpha, max atom move = 1 7.32783e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3182 | 1.3182 | 1.3182 | 0.0 | 70.01 Neigh | 0.31331 | 0.31331 | 0.31331 | 0.0 | 16.64 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 5.59 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.05 Other | | 0.1448 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 563368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563368 -1967.5371 -1967.5371 6727.479 -2128.9896 2117.4042 20194.023 -1967.5371 0 563400 -1967.6322 -1967.6322 -85.94228 -772.33349 422.36686 92.139791 -1967.6322 0 563500 -1967.6382 -1967.6382 68.263231 -71.215322 246.99954 29.005472 -1967.6382 0 563600 -1967.6386 -1967.6386 -6.9056178 -9.6840445 -13.529011 2.4962015 -1967.6386 0 563700 -1967.6386 -1967.6386 17.619978 8.402835 -2.2065643 46.663664 -1967.6386 0 563800 -1967.6386 -1967.6386 -0.54461162 -0.43841131 0.54501714 -1.7404407 -1967.6386 0 563900 -1967.6386 -1967.6386 -0.34080943 0.032369292 -0.23857459 -0.81622299 -1967.6386 0 564000 -1967.6386 -1967.6386 -0.045238594 0.047072495 -0.14475585 -0.038032428 -1967.6386 0 564100 -1967.6386 -1967.6386 -0.0015757273 -0.00140141 -0.0026762209 -0.00064955112 -1967.6386 0 564200 -1967.6386 -1967.6386 3.4719811e-06 5.7502607e-07 5.6298186e-06 4.2110987e-06 -1967.6386 0 564300 -1967.6386 -1967.6386 -3.0449291e-07 -3.9331598e-07 2.1395938e-08 -5.415587e-07 -1967.6386 0 564352 -1967.6386 -1967.6386 -1.5863734e-08 -1.8512872e-07 6.2861061e-08 7.4676461e-08 -1967.6386 0 Loop time of 1.68745 on 1 procs for 984 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 = -1967.53709474 -1967.63858829 -1967.63858829 Force two-norm initial, final = 18.5722 2.02617e-10 Force max component initial, final = 17.5292 1.60785e-10 Final line search alpha, max atom move = 1 1.60785e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2679 | 1.2679 | 1.2679 | 0.0 | 75.14 Neigh | 0.19948 | 0.19948 | 0.19948 | 0.0 | 11.82 Comm | 0.064447 | 0.064447 | 0.064447 | 0.0 | 3.82 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.06 Other | | 0.1544 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 564352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564352 -1966.5204 -1966.5204 6551.5393 -2035.3599 1968.4925 19721.485 -1966.5204 0 564400 -1966.6112 -1966.6112 -1185.8124 -2724.216 -675.81257 -157.40874 -1966.6112 0 564500 -1966.6153 -1966.6153 -23.922454 -16.109484 -48.699762 -6.9581175 -1966.6153 0 564600 -1966.6153 -1966.6153 -1.81419 -2.1156857 -1.2560364 -2.0708481 -1966.6153 0 564700 -1966.6153 -1966.6153 -2.4201439 -5.7936835 -6.8307238 5.3639755 -1966.6153 0 564800 -1966.6153 -1966.6153 -0.20171232 0.56794809 -0.65153762 -0.52154742 -1966.6153 0 564900 -1966.6153 -1966.6153 0.46433133 0.9920768 -0.27988755 0.68080473 -1966.6153 0 565000 -1966.6153 -1966.6153 -0.62840461 -0.74607311 -0.8541142 -0.28502654 -1966.6153 0 565100 -1966.6153 -1966.6153 -0.016658887 0.016501326 0.098968585 -0.16544657 -1966.6153 0 565200 -1966.6153 -1966.6153 0.001632004 0.001444358 0.004645425 -0.0011937711 -1966.6153 0 565300 -1966.6153 -1966.6153 3.3898819e-05 -3.1971652e-05 0.00017011958 -3.6451476e-05 -1966.6153 0 565400 -1966.6153 -1966.6153 8.6540314e-07 -2.6112141e-08 7.0577616e-06 -4.43544e-06 -1966.6153 0 565496 -1966.6153 -1966.6153 1.0261403e-07 7.3976117e-08 1.6448879e-07 6.9377194e-08 -1966.6153 0 Loop time of 1.86408 on 1 procs for 1144 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 = -1966.52040097 -1966.61531793 -1966.61531793 Force two-norm initial, final = 18.1054 1.94413e-10 Force max component initial, final = 17.126 1.42891e-10 Final line search alpha, max atom move = 1 1.42891e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.434 | 1.434 | 1.434 | 0.0 | 76.93 Neigh | 0.18613 | 0.18613 | 0.18613 | 0.0 | 9.99 Comm | 0.069961 | 0.069961 | 0.069961 | 0.0 | 3.75 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.02 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.06 Other | | 0.1726 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 565496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565496 -1965.6251 -1965.6251 5841.1703 -1934.3001 1723.4901 17734.321 -1965.6251 0 565500 -1965.6524 -1965.6524 -16383.162 -24284.289 -25227.492 362.29537 -1965.6524 0 565600 -1965.7016 -1965.7016 -1164.9748 -1569.7598 -613.85025 -1311.3145 -1965.7016 0 565700 -1965.702 -1965.702 -18.26614 -67.972959 -6.4607288 19.635267 -1965.702 0 565800 -1965.702 -1965.702 4.180921 3.8178486 4.0707967 4.6541176 -1965.702 0 565900 -1965.702 -1965.702 7.2916891 27.331411 7.2830437 -12.739387 -1965.702 0 566000 -1965.702 -1965.702 -0.0040804373 -0.023687471 0.0018451439 0.0096010147 -1965.702 0 566100 -1965.702 -1965.702 -0.00091956023 -0.0037220573 0.0050929315 -0.0041295549 -1965.702 0 566200 -1965.702 -1965.702 -1.4607299e-05 -0.00014563563 3.6481915e-05 6.5331814e-05 -1965.702 0 566225 -1965.702 -1965.702 -1.1554193e-06 -8.3304939e-07 -1.2603769e-06 -1.3728317e-06 -1965.702 0 Loop time of 1.36186 on 1 procs for 729 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 = -1965.6251296 -1965.70197336 -1965.70197336 Force two-norm initial, final = 16.2842 6.99785e-09 Force max component initial, final = 15.4066 1.76489e-09 Final line search alpha, max atom move = 1 1.76489e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98017 | 0.98017 | 0.98017 | 0.0 | 71.97 Neigh | 0.21001 | 0.21001 | 0.21001 | 0.0 | 15.42 Comm | 0.058807 | 0.058807 | 0.058807 | 0.0 | 4.32 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.05 Other | | 0.112 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 187 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 : 566225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566225 -1964.8712 -1964.8712 4973.8233 -1667.0849 1422.9237 15165.631 -1964.8712 0 566300 -1964.926 -1964.926 -194.46443 -833.17628 -608.1604 857.94339 -1964.926 0 566400 -1964.9273 -1964.9273 -83.071878 -92.072965 -119.72571 -37.416954 -1964.9273 0 566500 -1964.9274 -1964.9274 8.0820534 10.789151 1.6965698 11.76044 -1964.9274 0 566600 -1964.9274 -1964.9274 14.00709 13.656805 12.836092 15.528372 -1964.9274 0 566700 -1964.9274 -1964.9274 -2.5862386 -2.1614347 -5.2826243 -0.31465664 -1964.9274 0 566800 -1964.9274 -1964.9274 0.0075946655 -0.013604405 0.085886299 -0.049497898 -1964.9274 0 566900 -1964.9274 -1964.9274 0.00039136553 0.0016490996 -0.003725564 0.003250561 -1964.9274 0 567000 -1964.9274 -1964.9274 0.00012747838 -0.00036657012 0.0005990154 0.00014998987 -1964.9274 0 567100 -1964.9274 -1964.9274 -2.5528866e-07 1.1868067e-06 3.6238231e-06 -5.5764958e-06 -1964.9274 0 567173 -1964.9274 -1964.9274 -9.3512443e-08 5.8307059e-08 3.6819085e-08 -3.7566347e-07 -1964.9274 0 Loop time of 1.82113 on 1 procs for 948 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 = -1964.87116004 -1964.9274253 -1964.9274253 Force two-norm initial, final = 13.9146 3.36271e-10 Force max component initial, final = 13.1801 3.26474e-10 Final line search alpha, max atom move = 1 3.26474e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.396 | 1.396 | 1.396 | 0.0 | 76.66 Neigh | 0.19669 | 0.19669 | 0.19669 | 0.0 | 10.80 Comm | 0.062014 | 0.062014 | 0.062014 | 0.0 | 3.41 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.06 Other | | 0.1652 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 187 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 : 567173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567173 -1964.268 -1964.268 3991.57 -1372.5333 1133.5818 12213.662 -1964.268 0 567200 -1964.3017 -1964.3017 -217.33001 -286.97053 -266.5507 -98.468793 -1964.3017 0 567300 -1964.3048 -1964.3048 102.63175 -77.174203 325.72301 59.346436 -1964.3048 0 567400 -1964.3049 -1964.3049 -12.438467 -44.295203 -1.7915483 8.7713499 -1964.3049 0 567500 -1964.3049 -1964.3049 -10.682936 -24.257875 -15.367906 7.5769716 -1964.3049 0 567600 -1964.3049 -1964.3049 -0.40529231 -0.91416157 -3.7190758 3.4173604 -1964.3049 0 567700 -1964.3049 -1964.3049 -0.029895627 -0.067111456 -0.073426636 0.050851211 -1964.3049 0 567724 -1964.3049 -1964.3049 -0.026218266 0.047047786 -0.080836005 -0.044866579 -1964.3049 0 Loop time of 1.41043 on 1 procs for 551 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 = -1964.26804746 -1964.30487788 -1964.30487788 Force two-norm initial, final = 11.2045 9.12988e-05 Force max component initial, final = 10.6181 7.02931e-05 Final line search alpha, max atom move = 1 7.02931e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 73.10 Neigh | 0.18493 | 0.18493 | 0.18493 | 0.0 | 13.11 Comm | 0.051093 | 0.051093 | 0.051093 | 0.0 | 3.62 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.04 Other | | 0.1426 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 155 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 : 567724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567724 -1963.8169 -1963.8169 3037.9278 -1072.3982 854.8405 9331.341 -1963.8169 0 567800 -1963.8377 -1963.8377 -481.39633 -467.88209 -319.38108 -656.92581 -1963.8377 0 567900 -1963.838 -1963.838 31.037049 24.356437 1.7525023 67.002208 -1963.838 0 568000 -1963.838 -1963.838 8.3747259 7.274599 20.680113 -2.8305342 -1963.838 0 568100 -1963.838 -1963.838 -0.30920985 -0.8504233 0.10247073 -0.17967698 -1963.838 0 568200 -1963.838 -1963.838 -0.2803492 -1.4225878 -0.49359749 1.0751377 -1963.838 0 568300 -1963.838 -1963.838 0.028213447 0.050301049 0.033318227 0.0010210662 -1963.838 0 568400 -1963.838 -1963.838 -0.025775571 -0.025545349 -0.056670663 0.0048892988 -1963.838 0 568500 -1963.838 -1963.838 1.3562934e-06 -6.5248121e-05 9.6742258e-05 -2.7425257e-05 -1963.838 0 568530 -1963.838 -1963.838 -1.4125606e-05 -1.5989601e-05 -1.3262235e-05 -1.3124982e-05 -1963.838 0 Loop time of 1.51524 on 1 procs for 806 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.81691285 -1963.83803926 -1963.83803926 Force two-norm initial, final = 8.54629 2.53832e-08 Force max component initial, final = 8.11453 1.39079e-08 Final line search alpha, max atom move = 1 1.39079e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 72.55 Neigh | 0.21858 | 0.21858 | 0.21858 | 0.0 | 14.43 Comm | 0.056923 | 0.056923 | 0.056923 | 0.0 | 3.76 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.06 Other | | 0.1394 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 197 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 : 568530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568530 -1963.5182 -1963.5182 1958.5172 -803.97848 567.70647 6111.8236 -1963.5182 0 568600 -1963.5273 -1963.5273 128.42962 208.00162 -136.00047 313.28771 -1963.5273 0 568700 -1963.5276 -1963.5276 4.8234437 0.094753122 9.8676892 4.5078887 -1963.5276 0 568800 -1963.5276 -1963.5276 -0.085215903 0.59562907 -1.0031346 0.15185783 -1963.5276 0 568900 -1963.5276 -1963.5276 0.50416316 0.26486556 1.0727492 0.17487472 -1963.5276 0 569000 -1963.5276 -1963.5276 -0.024078067 -0.0040547296 0.0070319618 -0.075211433 -1963.5276 0 569100 -1963.5276 -1963.5276 0.010190987 0.033376667 0.012586901 -0.015390606 -1963.5276 0 569200 -1963.5276 -1963.5276 0.030576688 -0.012038862 0.05158556 0.052183365 -1963.5276 0 569300 -1963.5276 -1963.5276 -0.00018486866 0.00040821413 -0.00064511691 -0.0003177032 -1963.5276 0 569400 -1963.5276 -1963.5276 8.5883624e-08 9.9482383e-07 -1.0574923e-06 3.2031937e-07 -1963.5276 0 569470 -1963.5276 -1963.5276 3.2587639e-08 8.6850958e-08 -3.6072858e-09 1.4519244e-08 -1963.5276 0 Loop time of 1.95023 on 1 procs for 940 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 = -1963.51824123 -1963.52758745 -1963.52758745 Force two-norm initial, final = 5.61209 1.97251e-10 Force max component initial, final = 5.31597 7.55536e-11 Final line search alpha, max atom move = 1 7.55536e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.466 | 1.466 | 1.466 | 0.0 | 75.17 Neigh | 0.23322 | 0.23322 | 0.23322 | 0.0 | 11.96 Comm | 0.077986 | 0.077986 | 0.077986 | 0.0 | 4.00 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.05 Other | | 0.1717 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60029 ave 60029 max 60029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60029 Ave neighs/atom = 517.491 Neighbor list builds = 131 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 : 569470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569470 -1963.3695 -1963.3695 1011.5739 -284.88609 273.97277 3045.6349 -1963.3695 0 569500 -1963.3717 -1963.3717 -383.10459 -241.30835 -402.74314 -505.26229 -1963.3717 0 569600 -1963.3719 -1963.3719 -27.557287 -40.182547 -33.939187 -8.5501276 -1963.3719 0 569700 -1963.3719 -1963.3719 -1.6766507 -1.0430361 1.5192019 -5.5061178 -1963.3719 0 569800 -1963.3719 -1963.3719 -0.94217481 1.5233647 -0.68711542 -3.6627737 -1963.3719 0 569900 -1963.3719 -1963.3719 0.062779875 -0.086356903 0.36171625 -0.087019726 -1963.3719 0 569988 -1963.3719 -1963.3719 -0.0030991536 -0.0023421667 -0.0043333129 -0.0026219812 -1963.3719 0 Loop time of 1.09352 on 1 procs for 518 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 = -1963.36950971 -1963.37188173 -1963.37188173 Force two-norm initial, final = 2.78557 6.65219e-06 Force max component initial, final = 2.64942 3.76984e-06 Final line search alpha, max atom move = 1 3.76984e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82148 | 0.82148 | 0.82148 | 0.0 | 75.12 Neigh | 0.13136 | 0.13136 | 0.13136 | 0.0 | 12.01 Comm | 0.046811 | 0.046811 | 0.046811 | 0.0 | 4.28 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.05 Other | | 0.09316 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 108 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 : 569988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569988 -1963.3701 -1963.3701 -2.6541226 -29.399406 27.528319 -6.0912805 -1963.3701 0 570000 -1963.3701 -1963.3701 -2.5788747 6.0662762 -4.3113604 -9.4915399 -1963.3701 0 570100 -1963.3701 -1963.3701 0.11331786 0.028544963 0.22295704 0.08845157 -1963.3701 0 570200 -1963.3701 -1963.3701 0.0028034223 0.0046930026 0.0039073172 -0.00019005305 -1963.3701 0 570300 -1963.3701 -1963.3701 0.0016848809 0.0049329237 -0.0016058962 0.0017276153 -1963.3701 0 570400 -1963.3701 -1963.3701 -1.8767502e-05 -5.0087522e-05 -4.0594079e-05 3.4379095e-05 -1963.3701 0 570446 -1963.3701 -1963.3701 2.0490344e-08 -2.4890627e-08 8.1570547e-08 4.7911128e-09 -1963.3701 0 Loop time of 0.763686 on 1 procs for 458 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.37009606 -1963.37009659 -1963.37009659 Force two-norm initial, final = 0.0379847 1.32877e-10 Force max component initial, final = 0.0255766 7.09639e-11 Final line search alpha, max atom move = 1 7.09639e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65191 | 0.65191 | 0.65191 | 0.0 | 85.36 Neigh | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.30 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 3.48 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.07 Other | | 0.08226 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570446 -1963.5202 -1963.5202 -882.43728 422.65333 -249.43213 -2820.533 -1963.5202 0 570500 -1963.5223 -1963.5223 28.343211 3.6469125 63.585837 17.796884 -1963.5223 0 570600 -1963.5224 -1963.5224 -1.4415233 5.5432322 -6.2929861 -3.5748158 -1963.5224 0 570700 -1963.5224 -1963.5224 -4.0875876 -3.9951549 -8.3063301 0.038722365 -1963.5224 0 570800 -1963.5224 -1963.5224 0.0046315958 -0.014451094 0.012563401 0.01578248 -1963.5224 0 570900 -1963.5224 -1963.5224 0.019606965 0.15110042 -0.027318301 -0.064961219 -1963.5224 0 571000 -1963.5224 -1963.5224 0.12435413 0.12442722 0.21196399 0.036671195 -1963.5224 0 571100 -1963.5224 -1963.5224 0.17859012 0.20051526 0.1206059 0.21464919 -1963.5224 0 571200 -1963.5224 -1963.5224 0.10794595 0.10898164 0.12140813 0.093448062 -1963.5224 0 571300 -1963.5224 -1963.5224 -2.6938224e-05 -4.3951425e-05 -5.1971394e-06 -3.1666106e-05 -1963.5224 0 571400 -1963.5224 -1963.5224 -1.2044088e-06 -1.9756095e-06 -1.661017e-06 2.3400161e-08 -1963.5224 0 571480 -1963.5224 -1963.5224 -2.5940972e-09 1.361231e-08 -6.0221453e-10 -2.0792387e-08 -1963.5224 0 Loop time of 1.76176 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.52024135 -1963.52237142 -1963.52237142 Force two-norm initial, final = 2.59689 6.46244e-11 Force max component initial, final = 2.45378 1.80888e-11 Final line search alpha, max atom move = 1 1.80888e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3654 | 1.3654 | 1.3654 | 0.0 | 77.50 Neigh | 0.15023 | 0.15023 | 0.15023 | 0.0 | 8.53 Comm | 0.067215 | 0.067215 | 0.067215 | 0.0 | 3.82 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.06 Other | | 0.1776 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 571480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571480 -1963.8205 -1963.8205 -1865.089 693.53893 -560.56619 -5728.2397 -1963.8205 0 571500 -1963.8279 -1963.8279 177.34345 -93.49288 -320.73636 946.25957 -1963.8279 0 571600 -1963.8292 -1963.8292 -67.047887 -83.364671 -87.234253 -30.544737 -1963.8292 0 571700 -1963.8292 -1963.8292 -18.2537 -13.221496 -19.53414 -22.005464 -1963.8292 0 571800 -1963.8292 -1963.8292 -0.57063736 -0.3558095 -0.25212925 -1.1039733 -1963.8292 0 571900 -1963.8292 -1963.8292 -0.0095981036 -0.079356754 0.031283966 0.019278478 -1963.8292 0 572000 -1963.8292 -1963.8292 -0.00029709743 0.0011573753 4.0439428e-05 -0.002089107 -1963.8292 0 572100 -1963.8292 -1963.8292 -8.8552264e-05 -7.9754683e-05 -0.0005017656 0.00031586349 -1963.8292 0 572200 -1963.8292 -1963.8292 -7.1118348e-08 1.1437421e-07 -3.6438729e-07 3.6658037e-08 -1963.8292 0 572300 -1963.8292 -1963.8292 5.7657583e-08 5.0732457e-08 5.231398e-07 -4.008995e-07 -1963.8292 0 572377 -1963.8292 -1963.8292 8.4446143e-08 1.1943265e-07 8.7680637e-08 4.6225138e-08 -1963.8292 0 Loop time of 1.57262 on 1 procs for 897 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 = -1963.82050732 -1963.82924586 -1963.82924586 Force two-norm initial, final = 5.25276 1.47986e-10 Force max component initial, final = 4.98307 1.0388e-10 Final line search alpha, max atom move = 1 1.0388e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1889 | 1.1889 | 1.1889 | 0.0 | 75.60 Neigh | 0.16628 | 0.16628 | 0.16628 | 0.0 | 10.57 Comm | 0.061645 | 0.061645 | 0.061645 | 0.0 | 3.92 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1546 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 148 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 : 572377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572377 -1964.2721 -1964.2721 -2710.2921 968.60718 -745.60735 -8353.8762 -1964.2721 0 572400 -1964.2897 -1964.2897 -176.72539 -260.70856 -96.97201 -172.4956 -1964.2897 0 572500 -1964.2915 -1964.2915 46.480624 9.6037128 59.208633 70.629525 -1964.2915 0 572600 -1964.2915 -1964.2915 -8.8488494 -32.858429 -4.4920583 10.80394 -1964.2915 0 572700 -1964.2915 -1964.2915 6.9081801 19.751361 15.61821 -14.64503 -1964.2915 0 572800 -1964.2915 -1964.2915 0.047418294 -0.53376307 0.6057704 0.070247558 -1964.2915 0 572900 -1964.2915 -1964.2915 -9.4893416e-06 -0.042339734 0.038125314 0.004185952 -1964.2915 0 573000 -1964.2915 -1964.2915 -0.0018588612 -0.0039094607 -0.0006827916 -0.00098433142 -1964.2915 0 573100 -1964.2915 -1964.2915 1.0320787e-05 1.5531708e-05 8.9919474e-06 6.4387069e-06 -1964.2915 0 573200 -1964.2915 -1964.2915 4.4574055e-08 -1.0154673e-07 6.6916811e-08 1.6835208e-07 -1964.2915 0 573207 -1964.2915 -1964.2915 -1.0176234e-07 -2.7693953e-07 -1.3305035e-07 1.0470285e-07 -1964.2915 0 Loop time of 1.92881 on 1 procs for 830 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 = -1964.27210347 -1964.29153938 -1964.29153938 Force two-norm initial, final = 7.65968 3.05322e-10 Force max component initial, final = 7.26613 2.40823e-10 Final line search alpha, max atom move = 1 2.40823e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3176 | 1.3176 | 1.3176 | 0.0 | 68.31 Neigh | 0.3311 | 0.3311 | 0.3311 | 0.0 | 17.17 Comm | 0.070421 | 0.070421 | 0.070421 | 0.0 | 3.65 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.05 Other | | 0.2085 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 206 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573207 -1964.8758 -1964.8758 -3575.5339 1193.247 -995.32267 -10924.526 -1964.8758 0 573300 -1964.9093 -1964.9093 2.7362041 -93.187261 116.24402 -14.848144 -1964.9093 0 573400 -1964.9095 -1964.9095 -12.944405 -22.619622 -15.38804 -0.82555335 -1964.9095 0 573500 -1964.9096 -1964.9096 7.2951276 -4.7029508 13.852331 12.736003 -1964.9096 0 573600 -1964.9096 -1964.9096 -0.9140373 -5.4110035 0.87851433 1.7903772 -1964.9096 0 573700 -1964.9096 -1964.9096 0.51639245 0.57123955 0.63699794 0.34093984 -1964.9096 0 573800 -1964.9096 -1964.9096 0.13978353 -0.0068930372 0.18758987 0.23865375 -1964.9096 0 573900 -1964.9096 -1964.9096 0.04900712 0.098304471 0.024546691 0.024170196 -1964.9096 0 574000 -1964.9096 -1964.9096 -0.011729644 -0.01210756 -0.010911898 -0.012169474 -1964.9096 0 574100 -1964.9096 -1964.9096 -1.6248776e-08 -2.6621701e-07 3.5568453e-07 -1.3821385e-07 -1964.9096 0 574200 -1964.9096 -1964.9096 -1.5082706e-08 2.230135e-07 -6.980478e-08 -1.9845684e-07 -1964.9096 0 574201 -1964.9096 -1964.9096 4.0182022e-07 5.3153633e-07 7.8235467e-08 5.9568888e-07 -1964.9096 0 Loop time of 2.49392 on 1 procs for 994 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 = -1964.87582592 -1964.90956155 -1964.90956155 Force two-norm initial, final = 10.0137 6.98934e-10 Force max component initial, final = 9.50006 5.18019e-10 Final line search alpha, max atom move = 1 5.18019e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8414 | 1.8414 | 1.8414 | 0.0 | 73.84 Neigh | 0.26562 | 0.26562 | 0.26562 | 0.0 | 10.65 Comm | 0.091797 | 0.091797 | 0.091797 | 0.0 | 3.68 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.05 Other | | 0.2936 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 188 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 : 574201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574201 -1965.6295 -1965.6295 -4328.5697 1488.9546 -1207.1997 -13267.464 -1965.6295 0 574300 -1965.6795 -1965.6795 -138.60802 138.90267 -427.92723 -126.7995 -1965.6795 0 574400 -1965.6803 -1965.6803 -22.465053 -68.452686 13.742297 -12.684771 -1965.6803 0 574500 -1965.6803 -1965.6803 4.5359729 -14.562164 -22.558131 50.728213 -1965.6803 0 574600 -1965.6803 -1965.6803 1.2565412 1.0387611 4.0292826 -1.2984201 -1965.6803 0 574700 -1965.6803 -1965.6803 0.36648742 0.86226547 3.115134 -2.8779372 -1965.6803 0 574800 -1965.6803 -1965.6803 -0.0003354124 -0.00038235879 -0.00018673842 -0.00043713997 -1965.6803 0 574900 -1965.6803 -1965.6803 -4.4889411e-06 7.6420855e-06 -9.7973362e-06 -1.1311573e-05 -1965.6803 0 575000 -1965.6803 -1965.6803 -4.734971e-07 -1.6142456e-07 -1.0572081e-06 -2.0185858e-07 -1965.6803 0 575013 -1965.6803 -1965.6803 -7.9018739e-09 1.1317976e-09 -7.6130538e-09 -1.7224365e-08 -1965.6803 0 Loop time of 2.16415 on 1 procs for 812 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 = -1965.62947758 -1965.6803484 -1965.6803484 Force two-norm initial, final = 12.1687 3.32326e-11 Force max component initial, final = 11.5343 1.49746e-11 Final line search alpha, max atom move = 1 1.49746e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.615 | 1.615 | 1.615 | 0.0 | 74.63 Neigh | 0.27044 | 0.27044 | 0.27044 | 0.0 | 12.50 Comm | 0.095518 | 0.095518 | 0.095518 | 0.0 | 4.41 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.05 Other | | 0.182 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 575013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575013 -1966.5215 -1966.5215 -4977.5971 1646.0099 -1386.505 -15192.296 -1966.5215 0 575100 -1966.5893 -1966.5893 -190.73863 -108.97332 -372.4937 -90.748884 -1966.5893 0 575200 -1966.5902 -1966.5902 -15.448004 -29.534946 10.706973 -27.516039 -1966.5902 0 575300 -1966.5902 -1966.5902 -18.042222 -20.897023 -16.515761 -16.713883 -1966.5902 0 575400 -1966.5902 -1966.5902 -2.5944134 -5.1342076 -1.4771412 -1.1718914 -1966.5902 0 575500 -1966.5902 -1966.5902 -2.5282827 -1.610843 -2.9414847 -3.0325203 -1966.5902 0 575600 -1966.5902 -1966.5902 0.081904637 0.74477863 0.97732824 -1.476393 -1966.5902 0 575641 -1966.5902 -1966.5902 -0.12710911 -0.10039384 -0.18923548 -0.09169801 -1966.5902 0 Loop time of 1.69639 on 1 procs for 628 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 = -1966.52153883 -1966.59017018 -1966.59017018 Force two-norm initial, final = 13.9402 0.000205401 Force max component initial, final = 13.2034 0.000164408 Final line search alpha, max atom move = 1 0.000164408 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 66.55 Neigh | 0.36012 | 0.36012 | 0.36012 | 0.0 | 21.23 Comm | 0.064363 | 0.064363 | 0.064363 | 0.0 | 3.79 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Other | | 0.1421 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 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 : 575641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575641 -1967.5262 -1967.5262 -5521.3605 1725.2546 -1513.7361 -16775.6 -1967.5262 0 575700 -1967.6066 -1967.6066 1269.4503 2554.278 10.673115 1243.3999 -1967.6066 0 575800 -1967.6101 -1967.6101 -231.74507 -85.671877 -255.91559 -353.64775 -1967.6101 0 575900 -1967.6104 -1967.6104 -12.716994 -8.9182908 -13.663735 -15.568957 -1967.6104 0 576000 -1967.6104 -1967.6104 -0.96211725 -1.2365062 -0.03696784 -1.6128777 -1967.6104 0 576100 -1967.6104 -1967.6104 0.042367942 0.31695914 0.10819483 -0.29805015 -1967.6104 0 576200 -1967.6104 -1967.6104 2.014002e-05 -0.00013769369 3.763275e-05 0.000160481 -1967.6104 0 576254 -1967.6104 -1967.6104 0.0001098528 0.00049662875 -0.00048977746 0.0003227071 -1967.6104 0 Loop time of 1.4093 on 1 procs for 613 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 = -1967.52624295 -1967.6103947 -1967.6103947 Force two-norm initial, final = 15.3787 6.84689e-07 Force max component initial, final = 14.5739 4.31232e-07 Final line search alpha, max atom move = 1 4.31232e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89324 | 0.89324 | 0.89324 | 0.0 | 63.38 Neigh | 0.34171 | 0.34171 | 0.34171 | 0.0 | 24.25 Comm | 0.04714 | 0.04714 | 0.04714 | 0.0 | 3.34 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.05 Other | | 0.1264 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 576254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576254 -1968.5921 -1968.5921 -5795.4953 1661.9017 -1796.3032 -17252.084 -1968.5921 0 576300 -1968.6794 -1968.6794 -411.45423 610.76272 -667.14475 -1177.9807 -1968.6794 0 576400 -1968.683 -1968.683 11.354052 39.382386 1.0645203 -6.3847501 -1968.683 0 576500 -1968.683 -1968.683 -19.028553 -40.169509 -16.369783 -0.54636792 -1968.683 0 576600 -1968.683 -1968.683 2.477098 1.7506252 2.9264675 2.7542013 -1968.683 0 576700 -1968.683 -1968.683 -0.5481383 -1.1465968 -0.75022358 0.25240552 -1968.683 0 576800 -1968.683 -1968.683 -0.066298554 0.19863369 -0.13854597 -0.25898338 -1968.683 0 576900 -1968.683 -1968.683 -0.0099868315 -0.0053229195 -0.014071749 -0.010565826 -1968.683 0 577000 -1968.683 -1968.683 0.0015279868 0.0023329859 0.00036603621 0.0018849382 -1968.683 0 577080 -1968.683 -1968.683 3.6646049e-08 5.1362649e-07 -3.3100203e-07 -7.268631e-08 -1968.683 0 Loop time of 1.50337 on 1 procs for 826 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 = -1968.59212211 -1968.68301807 -1968.68301807 Force two-norm initial, final = 15.8357 6.65511e-10 Force max component initial, final = 14.9818 4.45796e-10 Final line search alpha, max atom move = 1 4.45796e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1143 | 1.1143 | 1.1143 | 0.0 | 74.12 Neigh | 0.2022 | 0.2022 | 0.2022 | 0.0 | 13.45 Comm | 0.054915 | 0.054915 | 0.054915 | 0.0 | 3.65 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.1308 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 577080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577080 -1969.6252 -1969.6252 -5498.1581 1566.4559 -1865.6463 -16195.284 -1969.6252 0 577100 -1969.6959 -1969.6959 549.19711 4291.4954 -871.50247 -1772.4016 -1969.6959 0 577200 -1969.7065 -1969.7065 155.73483 83.456795 433.9071 -50.159411 -1969.7065 0 577300 -1969.7066 -1969.7066 -5.664133 30.020759 -25.954786 -21.058372 -1969.7066 0 577400 -1969.7066 -1969.7066 3.8562875 -7.1495384 16.327941 2.3904599 -1969.7066 0 577500 -1969.7066 -1969.7066 1.4072545 1.0015885 1.2625859 1.9575892 -1969.7066 0 577600 -1969.7066 -1969.7066 -0.57246955 -0.61226421 -0.28047257 -0.82467187 -1969.7066 0 577700 -1969.7066 -1969.7066 -1.8716225e-05 0.0010629394 0.0019522228 -0.0030713109 -1969.7066 0 577800 -1969.7066 -1969.7066 -1.8966713e-06 -4.4285273e-06 -3.1899722e-06 1.9284854e-06 -1969.7066 0 577898 -1969.7066 -1969.7066 8.0785316e-08 -5.599312e-08 7.6831416e-08 2.2151765e-07 -1969.7066 0 Loop time of 1.4878 on 1 procs for 818 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 = -1969.62515693 -1969.70660153 -1969.70660153 Force two-norm initial, final = 14.8957 2.23347e-10 Force max component initial, final = 14.0583 1.92301e-10 Final line search alpha, max atom move = 1 1.92301e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 73.22 Neigh | 0.21681 | 0.21681 | 0.21681 | 0.0 | 14.57 Comm | 0.05719 | 0.05719 | 0.05719 | 0.0 | 3.84 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.05 Other | | 0.1234 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 577898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577898 -1970.4794 -1970.4794 -4468.9021 1336.1945 -1595.2938 -13147.607 -1970.4794 0 577900 -1970.4826 -1970.4826 -2342.353 -3924.4712 -3314.1825 211.59478 -1970.4826 0 578000 -1970.5321 -1970.5321 154.89815 -597.12568 487.53809 574.28205 -1970.5321 0 578100 -1970.5325 -1970.5325 -3.3960245 -5.4768098 -8.8779027 4.1666388 -1970.5325 0 578200 -1970.5325 -1970.5325 -1.4325227 -22.061494 21.382066 -3.6181399 -1970.5325 0 578300 -1970.5325 -1970.5325 2.1272357 4.9285716 1.5935868 -0.14045127 -1970.5325 0 578400 -1970.5325 -1970.5325 0.55693501 -1.7335447 -0.071935532 3.4762852 -1970.5325 0 578500 -1970.5325 -1970.5325 -0.20160454 -0.046669987 -0.18531209 -0.37283153 -1970.5325 0 578600 -1970.5325 -1970.5325 0.060381967 0.082251847 0.039687116 0.05920694 -1970.5325 0 578700 -1970.5325 -1970.5325 0.0031658212 -0.016582098 0.022872371 0.0032071908 -1970.5325 0 578800 -1970.5325 -1970.5325 -0.0019394388 -0.0017742823 -0.0024026576 -0.0016413766 -1970.5325 0 578900 -1970.5325 -1970.5325 -0.0012884098 -0.0073750219 0.0072752956 -0.0037655032 -1970.5325 0 579000 -1970.5325 -1970.5325 9.4938341e-05 -0.00019437813 -0.00014149699 0.00062069015 -1970.5325 0 579054 -1970.5325 -1970.5325 1.7194825e-07 3.6187114e-07 4.357117e-07 -2.8173809e-07 -1970.5325 0 Loop time of 1.9752 on 1 procs for 1156 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 = -1970.4793917 -1970.53248062 -1970.53248062 Force two-norm initial, final = 12.1062 8.14734e-10 Force max component initial, final = 11.4084 3.77991e-10 Final line search alpha, max atom move = 1 3.77991e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5127 | 1.5127 | 1.5127 | 0.0 | 76.59 Neigh | 0.19594 | 0.19594 | 0.19594 | 0.0 | 9.92 Comm | 0.072542 | 0.072542 | 0.072542 | 0.0 | 3.67 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.02 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.06 Other | | 0.1925 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 579054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579054 -1970.9726 -1970.9726 -2450.0132 1033.1492 -1093.2069 -7289.9818 -1970.9726 0 579100 -1970.9883 -1970.9883 -1044.2477 -987.12369 -1500.6143 -645.00512 -1970.9883 0 579200 -1970.9889 -1970.9889 -40.170159 -10.01194 -48.929461 -61.569077 -1970.9889 0 579300 -1970.989 -1970.989 38.428312 -36.211385 109.46799 42.028332 -1970.989 0 579400 -1970.989 -1970.989 1.5470179 13.389122 -0.21265939 -8.5354086 -1970.989 0 579500 -1970.989 -1970.989 -0.18125461 -0.1356014 -0.055820569 -0.35234186 -1970.989 0 579600 -1970.989 -1970.989 -0.013842186 -0.070999747 0.028536377 0.00093681415 -1970.989 0 579700 -1970.989 -1970.989 -0.00032258947 -0.00024095543 -0.00041260247 -0.00031421052 -1970.989 0 579800 -1970.989 -1970.989 -8.5052912e-08 8.3900818e-09 -2.6218506e-07 -1.363757e-09 -1970.989 0 579900 -1970.989 -1970.989 3.0146278e-08 3.8682592e-08 6.4309101e-08 -1.255286e-08 -1970.989 0 579901 -1970.989 -1970.989 4.559215e-08 7.5930847e-08 -8.1853984e-08 1.4269959e-07 -1970.989 0 Loop time of 1.51852 on 1 procs for 847 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 = -1970.97256939 -1970.98896634 -1970.98896634 Force two-norm initial, final = 6.77661 1.69416e-10 Force max component initial, final = 6.32377 1.23792e-10 Final line search alpha, max atom move = 1 1.23792e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 74.32 Neigh | 0.19744 | 0.19744 | 0.19744 | 0.0 | 13.00 Comm | 0.056124 | 0.056124 | 0.056124 | 0.0 | 3.70 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.06 Other | | 0.1353 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 579901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579901 -1970.951 -1970.951 221.16167 494.02854 -406.05216 575.50863 -1970.951 0 580000 -1970.9511 -1970.9511 1.1164349 -12.84697 5.4216799 10.774595 -1970.9511 0 580100 -1970.9511 -1970.9511 1.1127676 0.19592097 -1.306192 4.4485739 -1970.9511 0 580200 -1970.9511 -1970.9511 -0.26972749 -0.24598982 -0.32616541 -0.23702725 -1970.9511 0 580300 -1970.9511 -1970.9511 0.026361836 0.04479701 -0.0055900968 0.039878596 -1970.9511 0 580400 -1970.9511 -1970.9511 0.00042652029 0.00037674811 8.4363791e-05 0.00081844897 -1970.9511 0 580500 -1970.9511 -1970.9511 7.0893376e-07 -1.1696465e-06 3.1916389e-06 1.0480881e-07 -1970.9511 0 580600 -1970.9511 -1970.9511 1.8503769e-08 2.1663814e-08 3.499621e-08 -1.148716e-09 -1970.9511 0 580626 -1970.9511 -1970.9511 9.5413209e-08 1.9612056e-07 1.1483431e-07 -2.4715239e-08 -1970.9511 0 Loop time of 1.16188 on 1 procs for 725 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 = -1970.9510253 -1970.95112539 -1970.95112539 Force two-norm initial, final = 0.763058 1.99001e-10 Force max component initial, final = 0.499154 1.701e-10 Final line search alpha, max atom move = 1 1.701e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94102 | 0.94102 | 0.94102 | 0.0 | 80.99 Neigh | 0.064971 | 0.064971 | 0.064971 | 0.0 | 5.59 Comm | 0.042236 | 0.042236 | 0.042236 | 0.0 | 3.64 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.07 Other | | 0.1127 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580626 -1970.3951 -1970.3951 3178.7982 -24.681989 408.96565 9152.111 -1970.3951 0 580700 -1970.4179 -1970.4179 61.465172 17.709865 129.09788 37.587777 -1970.4179 0 580800 -1970.4182 -1970.4182 6.6787189 31.365565 -13.122869 1.7934614 -1970.4182 0 580900 -1970.4182 -1970.4182 -2.6078767 -4.3048844 -6.4315664 2.9128208 -1970.4182 0 581000 -1970.4182 -1970.4182 3.2456672 1.1495735 5.7955777 2.7918505 -1970.4182 0 581091 -1970.4182 -1970.4182 -0.38477733 -0.23299911 -1.1922308 0.27089789 -1970.4182 0 Loop time of 0.828236 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 = -1970.39507582 -1970.41816628 -1970.41816628 Force two-norm initial, final = 8.35091 0.00113417 Force max component initial, final = 7.93797 0.00103424 Final line search alpha, max atom move = 1 0.00103424 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57558 | 0.57558 | 0.57558 | 0.0 | 69.49 Neigh | 0.14748 | 0.14748 | 0.14748 | 0.0 | 17.81 Comm | 0.033679 | 0.033679 | 0.033679 | 0.0 | 4.07 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.06 Other | | 0.07091 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 581091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581091 -1969.4445 -1969.4445 5445.8917 -825.59823 1058.6729 16104.6 -1969.4445 0 581100 -1969.4969 -1969.4969 -3228.1936 4691.669 -11758.443 -2617.8067 -1969.4969 0 581200 -1969.5131 -1969.5131 -12.352461 43.457562 11.790701 -92.305647 -1969.5131 0 581300 -1969.5133 -1969.5133 53.6143 76.076193 -20.914136 105.68085 -1969.5133 0 581400 -1969.5133 -1969.5133 -2.2144785 0.4395111 -3.816439 -3.2665076 -1969.5133 0 581500 -1969.5134 -1969.5134 -1.0865149 -2.6803589 -2.8512125 2.2720267 -1969.5134 0 581600 -1969.5134 -1969.5134 -0.63927816 -2.6965008 0.87353918 -0.094872912 -1969.5134 0 581700 -1969.5134 -1969.5134 1.1357361 2.3831945 0.99929156 0.024722336 -1969.5134 0 581800 -1969.5134 -1969.5134 -0.85371583 -0.9837944 -0.6046887 -0.97266441 -1969.5134 0 581900 -1969.5134 -1969.5134 -0.087598298 -0.097949698 -0.20596486 0.041119663 -1969.5134 0 582000 -1969.5134 -1969.5134 0.012817523 0.016518796 0.022203075 -0.0002693025 -1969.5134 0 582100 -1969.5134 -1969.5134 -0.00081403387 -0.00086958717 -0.0012849528 -0.00028756165 -1969.5134 0 582200 -1969.5134 -1969.5134 1.2091869e-06 2.1040897e-05 -1.664132e-05 -7.7201575e-07 -1969.5134 0 582248 -1969.5134 -1969.5134 7.699387e-09 2.964627e-08 -1.6301807e-08 9.7536983e-09 -1969.5134 0 Loop time of 2.22891 on 1 procs for 1157 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 = -1969.44448661 -1969.51335048 -1969.51335048 Force two-norm initial, final = 14.7327 1.28076e-10 Force max component initial, final = 13.9707 3.7283e-11 Final line search alpha, max atom move = 1 3.7283e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7413 | 1.7413 | 1.7413 | 0.0 | 78.12 Neigh | 0.21699 | 0.21699 | 0.21699 | 0.0 | 9.74 Comm | 0.073602 | 0.073602 | 0.073602 | 0.0 | 3.30 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.05 Other | | 0.1955 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 582248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582248 -1968.3047 -1968.3047 6869.857 -1254.417 1407.9973 20455.991 -1968.3047 0 582300 -1968.406 -1968.406 -1436.3531 -120.4494 -1482.6628 -2705.9472 -1968.406 0 582400 -1968.4102 -1968.4102 65.790347 413.04125 22.460153 -238.13036 -1968.4102 0 582500 -1968.4105 -1968.4105 -5.671319 5.314401 15.448436 -37.776794 -1968.4105 0 582600 -1968.4106 -1968.4106 -5.5005331 -6.0907527 -1.7794184 -8.6314281 -1968.4106 0 582700 -1968.4106 -1968.4106 -0.32216928 4.6446316 0.50665828 -6.1177977 -1968.4106 0 582800 -1968.4106 -1968.4106 6.1139494 6.7874213 -7.4584772 19.012904 -1968.4106 0 582900 -1968.4106 -1968.4106 -0.05830278 0.015004905 -0.019926888 -0.16998636 -1968.4106 0 583000 -1968.4106 -1968.4106 -0.00016864395 0.0019038214 0.0029534971 -0.0053632504 -1968.4106 0 583100 -1968.4106 -1968.4106 -3.0697125e-05 0.00034867377 -4.1063204e-06 -0.00043665882 -1968.4106 0 583200 -1968.4106 -1968.4106 -1.0986901e-06 8.5002175e-06 -2.1275893e-06 -9.6686986e-06 -1968.4106 0 583300 -1968.4106 -1968.4106 -3.176041e-07 -4.0185763e-07 -1.3206993e-07 -4.1888474e-07 -1968.4106 0 583333 -1968.4106 -1968.4106 -6.2780158e-09 4.7851913e-08 8.1591271e-08 -1.4827723e-07 -1968.4106 0 Loop time of 1.86993 on 1 procs for 1085 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 = -1968.30469304 -1968.410558 -1968.410558 Force two-norm initial, final = 18.7082 1.54226e-10 Force max component initial, final = 17.7513 1.28663e-10 Final line search alpha, max atom move = 1 1.28663e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3809 | 1.3809 | 1.3809 | 0.0 | 73.85 Neigh | 0.24899 | 0.24899 | 0.24899 | 0.0 | 13.32 Comm | 0.072675 | 0.072675 | 0.072675 | 0.0 | 3.89 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.06 Other | | 0.166 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 244 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 : 583333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583333 -1967.1418 -1967.1418 7307.5845 -1591.8747 1576.9661 21937.662 -1967.1418 0 583400 -1967.2584 -1967.2584 -552.35159 1048.2109 -1851.3657 -853.90001 -1967.2584 0 583500 -1967.2599 -1967.2599 12.632609 -3.8358829 34.427514 7.306196 -1967.2599 0 583600 -1967.26 -1967.26 7.1803105 -10.453357 -1.8773002 33.871589 -1967.26 0 583700 -1967.26 -1967.26 1.7807433 -4.1110595 3.7880146 5.6652748 -1967.26 0 583800 -1967.26 -1967.26 -0.015518235 -0.25034632 0.35579954 -0.15200793 -1967.26 0 583900 -1967.26 -1967.26 0.048413594 0.098601628 0.14615375 -0.099514596 -1967.26 0 584000 -1967.26 -1967.26 0.0049553809 0.0019443338 0.006139012 0.0067827968 -1967.26 0 584100 -1967.26 -1967.26 -3.6686756e-05 -8.8873949e-07 1.1002606e-05 -0.00012017413 -1967.26 0 584155 -1967.26 -1967.26 -9.1462515e-07 -4.2349613e-06 7.3758459e-06 -5.88476e-06 -1967.26 0 Loop time of 1.54646 on 1 procs for 822 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 = -1967.1418132 -1967.25998248 -1967.25998248 Force two-norm initial, final = 20.0669 9.04022e-09 Force max component initial, final = 19.0449 6.40565e-09 Final line search alpha, max atom move = 1 6.40565e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0965 | 1.0965 | 1.0965 | 0.0 | 70.91 Neigh | 0.24452 | 0.24452 | 0.24452 | 0.0 | 15.81 Comm | 0.059289 | 0.059289 | 0.059289 | 0.0 | 3.83 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.145 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 584155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584155 -1966.6857 -1966.6857 3348.8194 773.0653 -828.56153 10101.955 -1966.6857 0 584200 -1966.711 -1966.711 115.62919 68.55407 200.32271 78.010792 -1966.711 0 584300 -1966.712 -1966.712 14.830708 6.572499 15.548533 22.371092 -1966.712 0 584400 -1966.7121 -1966.7121 -2.6822212 -2.6156395 0.10735398 -5.5383781 -1966.7121 0 584500 -1966.7121 -1966.7121 1.4854843 -3.4243935 11.937378 -4.0565312 -1966.7121 0 584600 -1966.7121 -1966.7121 -5.7449662 -10.6624 0.37652077 -6.9490193 -1966.7121 0 584700 -1966.7121 -1966.7121 -0.13265814 0.2117521 -0.8206404 0.21091389 -1966.7121 0 584800 -1966.7121 -1966.7121 0.0087533617 -0.043604579 0.11726484 -0.047400179 -1966.7121 0 584900 -1966.7121 -1966.7121 -0.0048909708 0.0015143486 -0.011784836 -0.0044024247 -1966.7121 0 585000 -1966.7121 -1966.7121 -6.2744064e-06 -5.4439999e-06 -9.1107739e-06 -4.2684456e-06 -1966.7121 0 585100 -1966.7121 -1966.7121 -1.2705774e-07 -2.2093918e-07 -1.483141e-07 -1.1919952e-08 -1966.7121 0 585134 -1966.7121 -1966.7121 -1.5471462e-08 -6.3978252e-08 4.6198018e-08 -2.8634153e-08 -1966.7121 0 Loop time of 1.77935 on 1 procs for 979 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.68570153 -1966.71206436 -1966.71206436 Force two-norm initial, final = 9.2446 9.64483e-11 Force max component initial, final = 8.77378 5.55783e-11 Final line search alpha, max atom move = 1 5.55783e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3388 | 1.3388 | 1.3388 | 0.0 | 75.24 Neigh | 0.21307 | 0.21307 | 0.21307 | 0.0 | 11.97 Comm | 0.065758 | 0.065758 | 0.065758 | 0.0 | 3.70 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.06 Other | | 0.1604 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 180 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 : 585134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585134 -1965.4823 -1965.4823 7147.1191 -1691.0243 1197.2457 21935.136 -1965.4823 0 585200 -1965.5959 -1965.5959 -62.011092 155.88574 -18.402648 -323.51637 -1965.5959 0 585300 -1965.598 -1965.598 16.89566 10.744115 15.606946 24.33592 -1965.598 0 585400 -1965.598 -1965.598 -11.153486 -31.813357 44.650583 -46.297684 -1965.598 0 585500 -1965.598 -1965.598 -3.2793123 -3.8573725 -0.84263291 -5.1379314 -1965.598 0 585600 -1965.598 -1965.598 -0.3327363 -0.3980938 -0.58941003 -0.01070507 -1965.598 0 585700 -1965.598 -1965.598 0.0036649503 -0.0089964747 0.058714814 -0.038723488 -1965.598 0 585800 -1965.598 -1965.598 0.00015999309 -0.00054865337 -0.00037509276 0.0014037254 -1965.598 0 585900 -1965.598 -1965.598 -1.3891522e-07 -6.5268552e-08 4.2220916e-07 -7.7368627e-07 -1965.598 0 586000 -1965.598 -1965.598 2.713457e-08 8.8279823e-08 7.1777441e-08 -7.8653555e-08 -1965.598 0 586058 -1965.598 -1965.598 -3.3721356e-08 -7.3212609e-08 -6.6365315e-09 -2.1314928e-08 -1965.598 0 Loop time of 1.8345 on 1 procs for 924 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 = -1965.48228669 -1965.59801883 -1965.59801883 Force two-norm initial, final = 20.0322 7.05396e-11 Force max component initial, final = 19.0554 6.36362e-11 Final line search alpha, max atom move = 1 6.36362e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 70.23 Neigh | 0.28989 | 0.28989 | 0.28989 | 0.0 | 15.80 Comm | 0.081216 | 0.081216 | 0.081216 | 0.0 | 4.43 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.05 Other | | 0.1739 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 219 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 : 586058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586058 -1964.5203 -1964.5203 6374.0095 -1682.8695 1162.4887 19642.409 -1964.5203 0 586100 -1964.6096 -1964.6096 -52.506576 1632.2708 397.93748 -2187.728 -1964.6096 0 586200 -1964.613 -1964.613 -1.6596296 -3.6580443 -18.11771 16.796865 -1964.613 0 586300 -1964.6131 -1964.6131 -44.981827 -20.882018 -49.284214 -64.779249 -1964.6131 0 586400 -1964.6131 -1964.6131 -26.606723 -1.8827107 -11.378842 -66.558615 -1964.6131 0 586500 -1964.6131 -1964.6131 2.3434395 7.8296601 -0.65249282 -0.14684896 -1964.6131 0 586600 -1964.6131 -1964.6131 -0.11310717 -0.032785583 -0.49660293 0.190067 -1964.6131 0 586700 -1964.6131 -1964.6131 -4.6903248e-05 8.8013923e-05 -0.00020713356 -2.1590104e-05 -1964.6131 0 586800 -1964.6131 -1964.6131 -5.7958498e-07 -5.2128322e-07 -3.4904695e-07 -8.6842477e-07 -1964.6131 0 586831 -1964.6131 -1964.6131 -4.9054411e-07 5.1857878e-07 -2.2622542e-06 2.7204308e-07 -1964.6131 0 Loop time of 1.6472 on 1 procs for 773 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 = -1964.52027065 -1964.6130759 -1964.6130759 Force two-norm initial, final = 17.9466 2.05321e-09 Force max component initial, final = 17.0715 1.96689e-09 Final line search alpha, max atom move = 1 1.96689e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1315 | 1.1315 | 1.1315 | 0.0 | 68.69 Neigh | 0.22323 | 0.22323 | 0.22323 | 0.0 | 13.55 Comm | 0.12849 | 0.12849 | 0.12849 | 0.0 | 7.80 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.05 Other | | 0.1629 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 586831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586831 -1963.7092 -1963.7092 5498.3496 -1522.3329 995.96471 17021.417 -1963.7092 0 586900 -1963.7772 -1963.7772 -877.03532 -945.93034 -353.78142 -1331.3942 -1963.7772 0 587000 -1963.7779 -1963.7779 -125.94195 -88.812175 -132.13881 -156.87485 -1963.7779 0 587100 -1963.7779 -1963.7779 -3.1967279 -4.2254913 -5.6890876 0.32439526 -1963.7779 0 587200 -1963.7779 -1963.7779 0.50332467 2.6649227 -1.7571062 0.60215741 -1963.7779 0 587300 -1963.7779 -1963.7779 0.012224571 1.6225947 3.3716223 -4.9575433 -1963.7779 0 587400 -1963.7779 -1963.7779 0.24568173 -0.26986044 0.80470283 0.20220279 -1963.7779 0 587500 -1963.7779 -1963.7779 0.017138435 0.03510248 0.023812931 -0.0075001067 -1963.7779 0 587600 -1963.7779 -1963.7779 1.6288599e-05 0.0017502274 -0.0005351682 -0.0011661934 -1963.7779 0 587700 -1963.7779 -1963.7779 -1.0186365e-07 -1.275579e-06 4.9328921e-07 4.7669883e-07 -1963.7779 0 587733 -1963.7779 -1963.7779 1.2368998e-07 2.9441917e-07 9.2436647e-08 -1.5785863e-08 -1963.7779 0 Loop time of 1.71326 on 1 procs for 902 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 = -1963.70918609 -1963.77789773 -1963.77789773 Force two-norm initial, final = 15.5345 2.80075e-10 Force max component initial, final = 14.7998 2.56102e-10 Final line search alpha, max atom move = 1 2.56102e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2402 | 1.2402 | 1.2402 | 0.0 | 72.39 Neigh | 0.25187 | 0.25187 | 0.25187 | 0.0 | 14.70 Comm | 0.062649 | 0.062649 | 0.062649 | 0.0 | 3.66 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.06 Other | | 0.1573 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 587733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587733 -1963.0517 -1963.0517 4420.2182 -1333.3909 783.11855 13810.927 -1963.0517 0 587800 -1963.0973 -1963.0973 -577.26657 -703.05438 -640.0709 -388.67445 -1963.0973 0 587900 -1963.0978 -1963.0978 -10.265953 -3.543799 -15.20941 -12.044649 -1963.0978 0 588000 -1963.0978 -1963.0978 -16.016776 -27.164348 2.7344112 -23.62039 -1963.0978 0 588100 -1963.0978 -1963.0978 -0.77691125 -2.3821055 -0.58851008 0.63988188 -1963.0978 0 588200 -1963.0978 -1963.0978 -1.269711 0.0086959711 -0.49468476 -3.3231442 -1963.0978 0 588300 -1963.0978 -1963.0978 -0.1459926 -0.1580759 -0.25091339 -0.028988503 -1963.0978 0 588400 -1963.0978 -1963.0978 -0.088629915 0.0071033073 -0.065030344 -0.20796271 -1963.0978 0 588500 -1963.0978 -1963.0978 0.45203048 0.259716 0.99489982 0.10147562 -1963.0978 0 588600 -1963.0978 -1963.0978 0.0040943418 0.0030883644 0.00075963407 0.0084350269 -1963.0978 0 588700 -1963.0978 -1963.0978 7.2316058e-05 -0.00011851641 7.1579181e-05 0.0002638854 -1963.0978 0 588746 -1963.0978 -1963.0978 -0.0010538051 -0.00071967469 -0.0011687339 -0.0012730066 -1963.0978 0 Loop time of 1.74193 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.05166214 -1963.09781333 -1963.09781333 Force two-norm initial, final = 12.6132 1.63379e-06 Force max component initial, final = 12.0129 1.10727e-06 Final line search alpha, max atom move = 1 1.10727e-06 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3474 | 1.3474 | 1.3474 | 0.0 | 77.35 Neigh | 0.15671 | 0.15671 | 0.15671 | 0.0 | 9.00 Comm | 0.065907 | 0.065907 | 0.065907 | 0.0 | 3.78 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.07 Other | | 0.1705 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 139 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 : 588746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588746 -1962.5449 -1962.5449 3395.7517 -1064.9106 585.5438 10666.622 -1962.5449 0 588800 -1962.5715 -1962.5715 -607.91267 -1290.318 -474.29466 -59.125325 -1962.5715 0 588900 -1962.5727 -1962.5727 -105.74779 22.919075 -83.386912 -256.77554 -1962.5727 0 589000 -1962.5727 -1962.5727 10.145165 8.2777705 15.046274 7.1114509 -1962.5727 0 589100 -1962.5727 -1962.5727 -2.7500206 5.9636492 -3.5131995 -10.700512 -1962.5727 0 589200 -1962.5727 -1962.5727 2.3647088 4.4156906 -0.41534431 3.0937801 -1962.5727 0 589292 -1962.5727 -1962.5727 -0.012668838 -0.27300446 -0.025475834 0.26047379 -1962.5727 0 Loop time of 1.04199 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.54489985 -1962.57274691 -1962.57274691 Force two-norm initial, final = 9.74033 0.000356076 Force max component initial, final = 9.28079 0.000237599 Final line search alpha, max atom move = 1 0.000237599 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71455 | 0.71455 | 0.71455 | 0.0 | 68.58 Neigh | 0.19278 | 0.19278 | 0.19278 | 0.0 | 18.50 Comm | 0.042145 | 0.042145 | 0.042145 | 0.0 | 4.04 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.05 Other | | 0.09182 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 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 : 589292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589292 -1962.1864 -1962.1864 2336.4894 -913.97655 409.41941 7514.0254 -1962.1864 0 589300 -1962.1958 -1962.1958 -1896.7629 -1549.7189 -3620.3436 -520.22616 -1962.1958 0 589400 -1962.2004 -1962.2004 7.6122118 17.75103 13.654567 -8.5689616 -1962.2004 0 589500 -1962.2005 -1962.2005 -5.2715003 -1.8882063 -5.0781434 -8.8481513 -1962.2005 0 589600 -1962.2005 -1962.2005 7.595347 9.5802619 12.985258 0.22052128 -1962.2005 0 589700 -1962.2005 -1962.2005 0.281156 0.45493637 0.32330054 0.065231096 -1962.2005 0 589800 -1962.2005 -1962.2005 0.068336076 -0.1797174 0.1042672 0.28045843 -1962.2005 0 589900 -1962.2005 -1962.2005 0.05146411 0.078715296 0.0059224032 0.069754629 -1962.2005 0 590000 -1962.2005 -1962.2005 0.032920805 0.04619969 0.067200825 -0.014638099 -1962.2005 0 590100 -1962.2005 -1962.2005 0.00057869546 -0.00089033624 0.0017148327 0.00091158992 -1962.2005 0 590200 -1962.2005 -1962.2005 7.7725461e-06 -1.520112e-05 2.130826e-05 1.7210499e-05 -1962.2005 0 590275 -1962.2005 -1962.2005 -8.105512e-08 -1.4985077e-07 -5.2876095e-08 -4.0438498e-08 -1962.2005 0 Loop time of 1.80325 on 1 procs for 983 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 = -1962.18642143 -1962.20047431 -1962.20047431 Force two-norm initial, final = 6.87607 2.15708e-10 Force max component initial, final = 6.53939 1.30439e-10 Final line search alpha, max atom move = 1 1.30439e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3657 | 1.3657 | 1.3657 | 0.0 | 75.73 Neigh | 0.18878 | 0.18878 | 0.18878 | 0.0 | 10.47 Comm | 0.07003 | 0.07003 | 0.07003 | 0.0 | 3.88 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.06 Other | | 0.1773 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 160 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 : 590275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590275 -1961.9729 -1961.9729 1509.4444 -350.36954 289.98315 4588.7195 -1961.9729 0 590300 -1961.9776 -1961.9776 -3.4942378 -59.688158 -46.95422 96.159665 -1961.9776 0 590400 -1961.9781 -1961.9781 26.04537 15.386141 42.426873 20.323096 -1961.9781 0 590500 -1961.9781 -1961.9781 -6.9178363 -11.356245 -7.4306957 -1.9665685 -1961.9781 0 590600 -1961.9781 -1961.9781 -0.32155276 -0.38895886 0.84307866 -1.4187781 -1961.9781 0 590700 -1961.9781 -1961.9781 -0.3753595 -0.98463856 0.14385662 -0.28529656 -1961.9781 0 590800 -1961.9781 -1961.9781 0.15145737 -0.014426176 0.3091862 0.1596121 -1961.9781 0 590900 -1961.9781 -1961.9781 -0.024903804 0.045304934 0.017446618 -0.13746296 -1961.9781 0 591000 -1961.9781 -1961.9781 -0.080121644 0.0046786774 -0.16375118 -0.08129243 -1961.9781 0 591023 -1961.9781 -1961.9781 0.011987497 0.022086521 0.0012000737 0.012675897 -1961.9781 0 Loop time of 1.42286 on 1 procs for 748 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 = -1961.97291329 -1961.97807703 -1961.97807703 Force two-norm initial, final = 4.17616 2.66084e-05 Force max component initial, final = 3.99421 1.92273e-05 Final line search alpha, max atom move = 1 1.92273e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 75.61 Neigh | 0.14656 | 0.14656 | 0.14656 | 0.0 | 10.30 Comm | 0.060773 | 0.060773 | 0.060773 | 0.0 | 4.27 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.06 Other | | 0.1386 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59952 ave 59952 max 59952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59952 Ave neighs/atom = 516.828 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 : 591023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591023 -1961.9027 -1961.9027 491.63804 -113.04726 86.482106 1501.4793 -1961.9027 0 591100 -1961.9033 -1961.9033 -1.8272226 -4.6507686 18.207972 -19.038872 -1961.9033 0 591200 -1961.9033 -1961.9033 -0.783264 0.044141809 -0.18948897 -2.2044448 -1961.9033 0 591300 -1961.9033 -1961.9033 -0.52665174 -0.10850341 -0.94942176 -0.52203006 -1961.9033 0 591400 -1961.9033 -1961.9033 0.0019041743 0.0094199624 0.020604592 -0.024312031 -1961.9033 0 591500 -1961.9033 -1961.9033 -0.030189825 -0.024568817 -0.042523233 -0.023477425 -1961.9033 0 591600 -1961.9033 -1961.9033 -0.0040831779 -0.0041023861 -0.0051476431 -0.0029995047 -1961.9033 0 591686 -1961.9033 -1961.9033 0.003045587 0.0029603182 0.0022966974 0.0038797454 -1961.9033 0 Loop time of 1.19199 on 1 procs for 663 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 = -1961.90273075 -1961.90331003 -1961.90331003 Force two-norm initial, final = 1.36812 4.75941e-06 Force max component initial, final = 1.3071 3.37748e-06 Final line search alpha, max atom move = 1 3.37748e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93043 | 0.93043 | 0.93043 | 0.0 | 78.06 Neigh | 0.10088 | 0.10088 | 0.10088 | 0.0 | 8.46 Comm | 0.044049 | 0.044049 | 0.044049 | 0.0 | 3.70 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.06 Other | | 0.1158 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 591686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591686 -1961.9753 -1961.9753 -445.17196 161.39015 -56.600994 -1440.305 -1961.9753 0 591700 -1961.9758 -1961.9758 -41.537624 267.52405 -358.43564 -33.70128 -1961.9758 0 591800 -1961.9758 -1961.9758 -11.779792 -59.157105 -18.248564 42.066292 -1961.9758 0 591900 -1961.9758 -1961.9758 1.1611959 4.1701816 0.75592879 -1.4425227 -1961.9758 0 592000 -1961.9758 -1961.9758 0.017704074 0.18703908 0.0095850587 -0.14351192 -1961.9758 0 592100 -1961.9758 -1961.9758 -0.0063782427 -0.0095809562 -0.02233819 0.012784419 -1961.9758 0 592200 -1961.9758 -1961.9758 -0.00010868085 -8.953032e-05 -0.00011380926 -0.00012270298 -1961.9758 0 592300 -1961.9758 -1961.9758 -1.1388595e-07 -5.0860209e-07 -4.7509822e-08 2.1445407e-07 -1961.9758 0 592392 -1961.9758 -1961.9758 -8.0248259e-08 -6.8731561e-08 -1.6004865e-08 -1.5600835e-07 -1961.9758 0 Loop time of 1.28729 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.97533161 -1961.9758494 -1961.9758494 Force two-norm initial, final = 1.31236 1.79234e-10 Force max component initial, final = 1.25389 1.35817e-10 Final line search alpha, max atom move = 1 1.35817e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99032 | 0.99032 | 0.99032 | 0.0 | 76.93 Neigh | 0.12309 | 0.12309 | 0.12309 | 0.0 | 9.56 Comm | 0.048247 | 0.048247 | 0.048247 | 0.0 | 3.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.06 Other | | 0.1247 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 592392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592392 -1962.1912 -1962.1912 -1340.661 442.04757 -233.02545 -4231.0052 -1962.1912 0 592400 -1962.1944 -1962.1944 -156.9645 -236.37065 110.93206 -345.45491 -1962.1944 0 592500 -1962.1959 -1962.1959 30.119973 163.72346 22.728836 -96.09238 -1962.1959 0 592600 -1962.1959 -1962.1959 0.47999435 1.4727901 -2.6618116 2.6290045 -1962.1959 0 592700 -1962.1959 -1962.1959 1.3194263 1.1212017 1.1978292 1.639248 -1962.1959 0 592800 -1962.1959 -1962.1959 0.12068032 0.32757252 -0.26549584 0.29996428 -1962.1959 0 592900 -1962.1959 -1962.1959 0.00018596043 0.00015147151 -0.00011642442 0.0005228342 -1962.1959 0 593000 -1962.1959 -1962.1959 3.7209509e-06 1.4914609e-05 -1.3184371e-06 -2.4333194e-06 -1962.1959 0 593019 -1962.1959 -1962.1959 -9.0325541e-08 5.6734774e-08 3.3381137e-07 -6.6152277e-07 -1962.1959 0 Loop time of 1.15732 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 = -1962.19116043 -1962.19591047 -1962.19591047 Force two-norm initial, final = 3.86289 1.56281e-09 Force max component initial, final = 3.68327 5.75883e-10 Final line search alpha, max atom move = 1 5.75883e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84309 | 0.84309 | 0.84309 | 0.0 | 72.85 Neigh | 0.16313 | 0.16313 | 0.16313 | 0.0 | 14.10 Comm | 0.044657 | 0.044657 | 0.044657 | 0.0 | 3.86 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.1056 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 593019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593019 -1962.5517 -1962.5517 -2198.029 765.18694 -384.43718 -6974.8366 -1962.5517 0 593100 -1962.5648 -1962.5648 111.0761 153.48643 -42.197175 221.93904 -1962.5648 0 593200 -1962.5649 -1962.5649 7.8773512 6.6760912 13.119464 3.8364982 -1962.5649 0 593300 -1962.5649 -1962.5649 -0.73768417 -4.633881 -11.003568 13.424397 -1962.5649 0 593400 -1962.5649 -1962.5649 -1.4001886 -0.78056192 -2.2213319 -1.1986719 -1962.5649 0 593500 -1962.5649 -1962.5649 0.061071959 0.044625077 0.20969976 -0.071108957 -1962.5649 0 593600 -1962.5649 -1962.5649 0.13924391 0.13701874 0.21740713 0.063305861 -1962.5649 0 593700 -1962.5649 -1962.5649 0.0093044198 0.014009321 0.010882213 0.0030217261 -1962.5649 0 593800 -1962.5649 -1962.5649 -0.0051341698 -0.0014211704 -0.0049074151 -0.0090739238 -1962.5649 0 593900 -1962.5649 -1962.5649 -4.6300089e-09 8.7992157e-08 -2.9212316e-07 1.9024098e-07 -1962.5649 0 593937 -1962.5649 -1962.5649 -6.3549665e-07 -6.0032141e-07 -7.0958717e-07 -5.9658135e-07 -1962.5649 0 Loop time of 1.67625 on 1 procs for 918 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 = -1962.55172391 -1962.56490305 -1962.56490305 Force two-norm initial, final = 6.37225 1.00369e-09 Force max component initial, final = 6.07125 6.17563e-10 Final line search alpha, max atom move = 1 6.17563e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2806 | 1.2806 | 1.2806 | 0.0 | 76.40 Neigh | 0.16682 | 0.16682 | 0.16682 | 0.0 | 9.95 Comm | 0.07151 | 0.07151 | 0.07151 | 0.0 | 4.27 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.06 Other | | 0.156 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 593937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593937 -1963.0603 -1963.0603 -3074.8575 936.25824 -518.88617 -9641.9446 -1963.0603 0 594000 -1963.0853 -1963.0853 -650.7794 -555.9168 101.16149 -1497.5829 -1963.0853 0 594100 -1963.086 -1963.086 -106.74925 -118.87482 -69.995721 -131.3772 -1963.086 0 594200 -1963.086 -1963.086 -11.982726 -22.765143 -43.574352 30.391317 -1963.086 0 594300 -1963.086 -1963.086 -2.7673457 -1.8592381 -2.7309448 -3.7118542 -1963.086 0 594400 -1963.086 -1963.086 -5.3998335 0.44679575 -9.4901896 -7.1561066 -1963.086 0 594500 -1963.086 -1963.086 -0.9475689 -0.1771506 -2.6622879 -0.0032681663 -1963.086 0 594564 -1963.086 -1963.086 -0.027107164 -0.018531815 0.01720091 -0.079990587 -1963.086 0 Loop time of 1.38382 on 1 procs for 627 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 = -1963.06027385 -1963.08599149 -1963.08599149 Force two-norm initial, final = 8.79966 0.000100951 Force max component initial, final = 8.39138 6.96159e-05 Final line search alpha, max atom move = 1 6.96159e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93606 | 0.93606 | 0.93606 | 0.0 | 67.64 Neigh | 0.28426 | 0.28426 | 0.28426 | 0.0 | 20.54 Comm | 0.051492 | 0.051492 | 0.051492 | 0.0 | 3.72 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.05 Other | | 0.1111 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 594564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594564 -1963.7201 -1963.7201 -3966.2566 1122.025 -743.59365 -12277.201 -1963.7201 0 594600 -1963.7598 -1963.7598 -521.92961 -185.75841 -630.60077 -749.42964 -1963.7598 0 594700 -1963.7622 -1963.7622 157.6183 -200.50655 488.61563 184.74584 -1963.7622 0 594800 -1963.7623 -1963.7623 -33.852609 0.020238382 -56.936526 -44.64154 -1963.7623 0 594900 -1963.7623 -1963.7623 46.420359 34.09485 66.547058 38.619167 -1963.7623 0 595000 -1963.7623 -1963.7623 -0.9895758 -1.5423291 -1.2823254 -0.14407291 -1963.7623 0 595100 -1963.7623 -1963.7623 0.14910722 0.38844966 -0.22111517 0.27998718 -1963.7623 0 595200 -1963.7623 -1963.7623 0.084188568 0.17810913 0.43779393 -0.36333736 -1963.7623 0 595220 -1963.7623 -1963.7623 0.21894487 0.41094715 0.17929751 0.066589938 -1963.7623 0 Loop time of 1.34554 on 1 procs for 656 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 = -1963.7200813 -1963.76233068 -1963.76233068 Force two-norm initial, final = 11.2008 0.000525989 Force max component initial, final = 10.6822 0.000357436 Final line search alpha, max atom move = 1 0.000357436 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90985 | 0.90985 | 0.90985 | 0.0 | 67.62 Neigh | 0.25821 | 0.25821 | 0.25821 | 0.0 | 19.19 Comm | 0.053735 | 0.053735 | 0.053735 | 0.0 | 3.99 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.1228 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 595220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595220 -1964.5324 -1964.5324 -4746.4919 1214.4063 -842.06094 -14611.821 -1964.5324 0 595300 -1964.5932 -1964.5932 178.29394 33.048062 351.74643 150.08732 -1964.5932 0 595400 -1964.5942 -1964.5942 40.577763 -30.784265 -4.7302177 157.24777 -1964.5942 0 595500 -1964.5942 -1964.5942 -2.0925544 -0.98213799 0.39176111 -5.6872864 -1964.5942 0 595600 -1964.5942 -1964.5942 3.3263461 4.3115779 4.8768546 0.79060569 -1964.5942 0 595700 -1964.5942 -1964.5942 -1.7102225 -3.0815777 -1.5207986 -0.52829131 -1964.5942 0 595800 -1964.5942 -1964.5942 -1.294898 -1.276471 -1.6237669 -0.98445621 -1964.5942 0 595900 -1964.5942 -1964.5942 -1.0193035 -1.3368665 -0.34066032 -1.3803837 -1964.5942 0 596000 -1964.5942 -1964.5942 0.10092578 0.90994077 -2.2125961 1.6054327 -1964.5942 0 596100 -1964.5942 -1964.5942 0.22599559 0.80765387 0.067669261 -0.19733637 -1964.5942 0 596200 -1964.5942 -1964.5942 0.33045675 0.35201776 0.47995898 0.15939352 -1964.5942 0 596300 -1964.5942 -1964.5942 -0.025981468 -0.023809176 -0.017719728 -0.0364155 -1964.5942 0 596312 -1964.5942 -1964.5942 0.0037526425 -0.022581337 0.13413118 -0.10029192 -1964.5942 0 Loop time of 1.93453 on 1 procs for 1092 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 = -1964.53236318 -1964.59419525 -1964.59419525 Force two-norm initial, final = 13.3291 0.000147985 Force max component initial, final = 12.7096 0.000116631 Final line search alpha, max atom move = 1 0.000116631 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4652 | 1.4652 | 1.4652 | 0.0 | 75.74 Neigh | 0.21199 | 0.21199 | 0.21199 | 0.0 | 10.96 Comm | 0.07362 | 0.07362 | 0.07362 | 0.0 | 3.81 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.06 Other | | 0.1822 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 596312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596312 -1965.4926 -1965.4926 -5457.1529 1316.0668 -977.26344 -16710.262 -1965.4926 0 596400 -1965.5747 -1965.5747 -1508.766 -1622.5186 -2045.9263 -857.85302 -1965.5747 0 596500 -1965.5751 -1965.5751 25.638853 80.472093 29.504704 -33.060237 -1965.5751 0 596600 -1965.5751 -1965.5751 -18.006233 -28.695158 8.04356 -33.3671 -1965.5751 0 596700 -1965.5751 -1965.5751 -5.1614946 -5.9067621 -13.787479 4.2097576 -1965.5751 0 596800 -1965.5751 -1965.5751 -0.4573781 -0.55501416 -1.1709392 0.35381908 -1965.5751 0 596900 -1965.5751 -1965.5751 0.084486358 0.10415151 0.23926315 -0.089955593 -1965.5751 0 597000 -1965.5751 -1965.5751 0.00022738878 -0.0058794377 -0.010639426 0.01720103 -1965.5751 0 597100 -1965.5751 -1965.5751 -0.00016608692 0.00012820594 0.0032647299 -0.0038911967 -1965.5751 0 597200 -1965.5751 -1965.5751 6.1554953e-06 1.1620953e-05 7.4232013e-06 -5.7766805e-07 -1965.5751 0 597300 -1965.5751 -1965.5751 -1.9751917e-07 -7.552929e-07 1.2015047e-07 4.2584935e-08 -1965.5751 0 597344 -1965.5751 -1965.5751 -4.7213917e-08 3.4252679e-09 -1.3333899e-07 -1.1728024e-08 -1965.5751 0 Loop time of 1.93767 on 1 procs for 1032 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 = -1965.49263375 -1965.57508136 -1965.57508136 Force two-norm initial, final = 15.2468 1.19636e-10 Force max component initial, final = 14.5294 1.15894e-10 Final line search alpha, max atom move = 1 1.15894e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4339 | 1.4339 | 1.4339 | 0.0 | 74.00 Neigh | 0.2464 | 0.2464 | 0.2464 | 0.0 | 12.72 Comm | 0.074592 | 0.074592 | 0.074592 | 0.0 | 3.85 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.06 Other | | 0.1813 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 597344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597344 -1966.5821 -1966.5821 -6137.8222 1215.7351 -1077.5637 -18551.638 -1966.5821 0 597400 -1966.6821 -1966.6821 268.33007 1488.9206 492.88529 -1176.8157 -1966.6821 0 597500 -1966.6844 -1966.6844 -12.929658 -25.882264 -17.925911 5.019201 -1966.6844 0 597600 -1966.6844 -1966.6844 15.657748 -7.3910066 10.411268 43.952984 -1966.6844 0 597700 -1966.6844 -1966.6844 2.9551859 6.0104423 -1.9280105 4.783126 -1966.6844 0 597800 -1966.6844 -1966.6844 -0.00069644214 -0.013743881 0.0092043132 0.0024502412 -1966.6844 0 597900 -1966.6844 -1966.6844 -0.0017756415 -0.0013345765 -0.0021416762 -0.0018506718 -1966.6844 0 598000 -1966.6844 -1966.6844 6.4866407e-07 3.7290324e-05 6.0005544e-05 -9.5349875e-05 -1966.6844 0 598100 -1966.6844 -1966.6844 1.0812496e-07 2.9651799e-06 -3.4635186e-06 8.2271363e-07 -1966.6844 0 598191 -1966.6844 -1966.6844 -1.6553467e-07 -1.1142326e-07 -1.7848513e-07 -2.0669562e-07 -1966.6844 0 Loop time of 1.5892 on 1 procs for 847 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.58213862 -1966.68439188 -1966.68439188 Force two-norm initial, final = 16.9059 2.59706e-10 Force max component initial, final = 16.1237 1.79651e-10 Final line search alpha, max atom move = 1 1.79651e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.185 | 1.185 | 1.185 | 0.0 | 74.57 Neigh | 0.19214 | 0.19214 | 0.19214 | 0.0 | 12.09 Comm | 0.060453 | 0.060453 | 0.060453 | 0.0 | 3.80 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.1504 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 598191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598191 -1967.7626 -1967.7626 -6282.8247 1174.1336 -979.44857 -19043.159 -1967.7626 0 598200 -1967.8408 -1967.8408 3609.1095 -716.64252 8726.1183 2817.8527 -1967.8408 0 598300 -1967.8747 -1967.8747 -63.365159 -75.715946 18.770705 -133.15024 -1967.8747 0 598400 -1967.8757 -1967.8757 20.800224 3.043949 55.663935 3.6927887 -1967.8757 0 598500 -1967.8757 -1967.8757 -30.723649 4.1449451 -32.979477 -63.336414 -1967.8757 0 598600 -1967.8757 -1967.8757 13.156739 27.877633 1.1796169 10.412968 -1967.8757 0 598700 -1967.8757 -1967.8757 -0.97703846 -1.5319855 -2.0905031 0.69137321 -1967.8757 0 598800 -1967.8757 -1967.8757 -0.0025469744 -0.0019389168 0.024593524 -0.03029553 -1967.8757 0 598900 -1967.8757 -1967.8757 -0.0017268715 -0.0042104756 -0.0036231796 0.0026530407 -1967.8757 0 599000 -1967.8757 -1967.8757 -2.3570511e-07 -1.4151104e-07 -1.6996003e-07 -3.9564426e-07 -1967.8757 0 599004 -1967.8757 -1967.8757 -5.845922e-09 -4.3656086e-08 -9.2305445e-08 1.1842377e-07 -1967.8757 0 Loop time of 1.46276 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.76262301 -1967.87569327 -1967.87569327 Force two-norm initial, final = 17.3807 3.33962e-10 Force max component initial, final = 16.5432 1.02883e-10 Final line search alpha, max atom move = 1 1.02883e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 69.66 Neigh | 0.26316 | 0.26316 | 0.26316 | 0.0 | 17.99 Comm | 0.058382 | 0.058382 | 0.058382 | 0.0 | 3.99 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.1212 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 258 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 : 599004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599004 -1968.9546 -1968.9546 -6264.3164 787.44247 -846.05304 -18734.339 -1968.9546 0 599100 -1969.0636 -1969.0636 329.92876 2941.2959 -1732.0568 -219.45288 -1969.0636 0 599200 -1969.0644 -1969.0644 -13.19384 30.210668 25.470664 -95.262852 -1969.0644 0 599300 -1969.0644 -1969.0644 5.5763088 12.947115 6.932047 -3.1502357 -1969.0644 0 599400 -1969.0644 -1969.0644 -5.4967049 -12.979624 -16.876705 13.366214 -1969.0644 0 599500 -1969.0644 -1969.0644 -0.28633132 1.8695556 -3.8964559 1.1679064 -1969.0644 0 599600 -1969.0644 -1969.0644 -0.2126426 -1.1421054 0.20503382 0.29914375 -1969.0644 0 599655 -1969.0644 -1969.0644 0.02976039 0.5935428 -0.17593217 -0.32832946 -1969.0644 0 Loop time of 1.24604 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.9546213 -1969.06444966 -1969.06444966 Force two-norm initial, final = 17.0808 0.000654526 Force max component initial, final = 16.2673 0.000515082 Final line search alpha, max atom move = 1 0.000515082 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83948 | 0.83948 | 0.83948 | 0.0 | 67.37 Neigh | 0.25316 | 0.25316 | 0.25316 | 0.0 | 20.32 Comm | 0.050388 | 0.050388 | 0.050388 | 0.0 | 4.04 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.06 Other | | 0.1022 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 232 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 : 599655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599655 -1970.0307 -1970.0307 -5565.6837 306.56789 -561.60728 -16442.012 -1970.0307 0 599700 -1970.1112 -1970.1112 -35.78549 -15.686194 61.178772 -152.84905 -1970.1112 0 599800 -1970.1155 -1970.1155 -34.8607 31.80244 -24.674634 -111.70991 -1970.1155 0 599900 -1970.1155 -1970.1155 -21.831993 -17.569227 -6.5473973 -41.379355 -1970.1155 0 600000 -1970.1155 -1970.1155 -1.7774227 -2.3420403 -0.15730162 -2.8329263 -1970.1155 0 600100 -1970.1155 -1970.1155 -0.72469214 -1.2967291 -0.97837173 0.10102445 -1970.1155 0 600200 -1970.1155 -1970.1155 -0.44835158 -0.33513446 -0.25421739 -0.75570288 -1970.1155 0 600300 -1970.1155 -1970.1155 -0.63125701 -0.43868165 -0.1762367 -1.2788527 -1970.1155 0 600400 -1970.1155 -1970.1155 -1.7005473 -0.91522063 -2.1503893 -2.036032 -1970.1155 0 600500 -1970.1155 -1970.1155 0.030346562 0.03157427 0.10406484 -0.044599425 -1970.1155 0 600600 -1970.1155 -1970.1155 -0.004843536 -0.0034388138 -0.0073538543 -0.0037379401 -1970.1155 0 600700 -1970.1155 -1970.1155 0.00097652353 0.001342806 -0.0023360422 0.0039228068 -1970.1155 0 600800 -1970.1155 -1970.1155 -3.9823408e-07 -3.6843131e-07 -9.0886227e-07 8.2591331e-08 -1970.1155 0 600821 -1970.1155 -1970.1155 -5.0183431e-08 3.5919575e-08 -4.9612283e-09 -1.8150864e-07 -1970.1155 0 Loop time of 2.0294 on 1 procs for 1166 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.03065908 -1970.11552108 -1970.11552108 Force two-norm initial, final = 14.9837 1.65942e-10 Force max component initial, final = 14.2704 1.57548e-10 Final line search alpha, max atom move = 1 1.57548e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.545 | 1.545 | 1.545 | 0.0 | 76.13 Neigh | 0.21606 | 0.21606 | 0.21606 | 0.0 | 10.65 Comm | 0.076579 | 0.076579 | 0.076579 | 0.0 | 3.77 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.02 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.06 Other | | 0.1901 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 196 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 : 600821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600821 -1970.8147 -1970.8147 -3975.875 -211.56437 -96.807221 -11619.253 -1970.8147 0 600900 -1970.8557 -1970.8557 281.5309 388.70036 710.93513 -255.04277 -1970.8557 0 601000 -1970.8566 -1970.8566 37.980311 -5.5740566 109.47692 10.03807 -1970.8566 0 601100 -1970.8566 -1970.8566 -6.4258423 -46.229624 -6.0853712 33.037469 -1970.8566 0 601200 -1970.8566 -1970.8566 18.348752 34.648232 51.315043 -30.917018 -1970.8566 0 601300 -1970.8566 -1970.8566 1.6201973 2.4323054 1.984844 0.44344243 -1970.8566 0 601400 -1970.8566 -1970.8566 0.030956095 0.099320043 0.12237758 -0.12882934 -1970.8566 0 601500 -1970.8566 -1970.8566 0.052955406 0.057455979 0.017438948 0.083971291 -1970.8566 0 601600 -1970.8566 -1970.8566 -5.0715597e-08 -1.4419296e-06 1.3690853e-06 -7.9302476e-08 -1970.8566 0 601696 -1970.8566 -1970.8566 7.2842465e-08 2.5865881e-07 -4.7061458e-08 6.9300413e-09 -1970.8566 0 Loop time of 1.61364 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 = -1970.81469214 -1970.85662939 -1970.85662939 Force two-norm initial, final = 10.5934 2.41785e-10 Force max component initial, final = 10.0808 2.24334e-10 Final line search alpha, max atom move = 1 2.24334e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1427 | 1.1427 | 1.1427 | 0.0 | 70.82 Neigh | 0.26805 | 0.26805 | 0.26805 | 0.0 | 16.61 Comm | 0.063165 | 0.063165 | 0.063165 | 0.0 | 3.91 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.06 Other | | 0.1386 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 254 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 : 601696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601696 -1971.1294 -1971.1294 -1578.7359 -906.00947 620.39812 -4450.5963 -1971.1294 0 601700 -1971.1329 -1971.1329 191.62415 2845.4142 972.19549 -3242.7372 -1971.1329 0 601800 -1971.1353 -1971.1353 93.962985 62.618201 114.59266 104.6781 -1971.1353 0 601900 -1971.1353 -1971.1353 1.685509 1.4280156 1.7106403 1.9178712 -1971.1353 0 602000 -1971.1353 -1971.1353 -0.36187177 0.8802989 -3.1827394 1.2168251 -1971.1353 0 602100 -1971.1353 -1971.1353 0.68936932 0.12403322 1.8234518 0.1206229 -1971.1353 0 602200 -1971.1353 -1971.1353 0.101399 0.42015108 -0.10263102 -0.013323059 -1971.1353 0 602300 -1971.1353 -1971.1353 0.19052374 0.77815986 -0.41522351 0.20863486 -1971.1353 0 602400 -1971.1353 -1971.1353 -0.087807537 -1.1583885 1.4895368 -0.59457097 -1971.1353 0 602500 -1971.1353 -1971.1353 0.045584831 0.077782492 0.24082551 -0.1818535 -1971.1353 0 602506 -1971.1353 -1971.1353 0.016160521 -0.089654481 0.25182005 -0.113684 -1971.1353 0 Loop time of 1.36379 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.12937975 -1971.13533581 -1971.13533581 Force two-norm initial, final = 4.1693 0.000265086 Force max component initial, final = 3.86031 0.000218394 Final line search alpha, max atom move = 1 0.000218394 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 76.29 Neigh | 0.14483 | 0.14483 | 0.14483 | 0.0 | 10.62 Comm | 0.051625 | 0.051625 | 0.051625 | 0.0 | 3.79 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.1258 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 602506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602506 -1970.8975 -1970.8975 1247.8958 -1574.1999 1434.73 3883.1572 -1970.8975 0 602600 -1970.902 -1970.902 -25.814743 3.3758898 -148.21747 67.397351 -1970.902 0 602700 -1970.902 -1970.902 -3.037279 -12.945407 -3.2316938 7.0652641 -1970.902 0 602800 -1970.902 -1970.902 1.6068271 8.1810029 1.3849158 -4.7454374 -1970.902 0 602900 -1970.902 -1970.902 0.24840813 -0.28286629 1.9663394 -0.93824875 -1970.902 0 603000 -1970.902 -1970.902 0.01269148 0.015022142 0.006486198 0.016566099 -1970.902 0 603100 -1970.902 -1970.902 -0.0019608126 -0.0014497287 -0.0032983727 -0.0011343364 -1970.902 0 603200 -1970.902 -1970.902 0.00016968518 0.00011936257 0.00042333897 -3.3645984e-05 -1970.902 0 603300 -1970.902 -1970.902 6.7556198e-08 1.5745884e-08 -9.8502372e-08 2.8542508e-07 -1970.902 0 603400 -1970.902 -1970.902 7.1518287e-08 1.1058482e-07 1.170162e-07 -1.3046164e-08 -1970.902 0 603500 -1970.902 -1970.902 4.6249925e-08 1.6177049e-07 -7.6808313e-08 5.3787593e-08 -1970.902 0 603557 -1970.902 -1970.902 3.8550952e-08 9.3136324e-08 4.9138196e-08 -2.6621662e-08 -1970.902 0 Loop time of 1.7609 on 1 procs for 1051 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 = -1970.89747511 -1970.90202081 -1970.90202081 Force two-norm initial, final = 3.99798 9.88956e-11 Force max component initial, final = 3.3678 8.07892e-11 Final line search alpha, max atom move = 1 8.07892e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3933 | 1.3933 | 1.3933 | 0.0 | 79.12 Neigh | 0.13552 | 0.13552 | 0.13552 | 0.0 | 7.70 Comm | 0.06434 | 0.06434 | 0.06434 | 0.0 | 3.65 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.06 Other | | 0.1664 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 603557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603557 -1970.208 -1970.208 3838.5933 -2076.288 2168.4073 11423.661 -1970.208 0 603600 -1970.242 -1970.242 -346.98634 -1140.7807 130.45103 -30.629393 -1970.242 0 603700 -1970.244 -1970.244 0.0093909532 5.5087588 7.773126 -13.253712 -1970.244 0 603800 -1970.244 -1970.244 -73.672752 -109.35812 -88.07816 -23.581975 -1970.244 0 603900 -1970.244 -1970.244 -6.1707468 0.61981124 -4.002116 -15.129936 -1970.244 0 604000 -1970.244 -1970.244 0.25224761 0.66025623 -0.43228501 0.5287716 -1970.244 0 604100 -1970.244 -1970.244 0.15452664 -0.018493733 0.29730605 0.18476761 -1970.244 0 604200 -1970.244 -1970.244 1.8667477e-05 -6.2063688e-05 8.9839475e-05 2.8226642e-05 -1970.244 0 604238 -1970.244 -1970.244 -6.8037227e-05 -0.00021517538 0.00044760465 -0.00043654095 -1970.244 0 Loop time of 1.26309 on 1 procs for 681 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 = -1970.2079725 -1970.24402026 -1970.24402026 Force two-norm initial, final = 10.7437 5.76101e-07 Force max component initial, final = 9.90832 3.88283e-07 Final line search alpha, max atom move = 1 3.88283e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88665 | 0.88665 | 0.88665 | 0.0 | 70.20 Neigh | 0.21551 | 0.21551 | 0.21551 | 0.0 | 17.06 Comm | 0.049958 | 0.049958 | 0.049958 | 0.0 | 3.96 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.1101 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 604238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604238 -1969.2517 -1969.2517 5694.8567 -2203.8708 2485.9445 16802.496 -1969.2517 0 604300 -1969.3229 -1969.3229 107.64381 191.42827 -51.396582 182.89974 -1969.3229 0 604400 -1969.3242 -1969.3242 59.220018 42.70091 -99.993212 234.95236 -1969.3242 0 604500 -1969.3243 -1969.3243 2.8243401 8.469299 -2.6536377 2.6573591 -1969.3243 0 604600 -1969.3243 -1969.3243 -5.4246019 -8.6820062 -2.1380757 -5.4537238 -1969.3243 0 604700 -1969.3243 -1969.3243 -0.11038715 -0.13620828 -0.084176205 -0.11077698 -1969.3243 0 604800 -1969.3243 -1969.3243 0.0041647228 0.0038130807 0.00078253757 0.0078985501 -1969.3243 0 604900 -1969.3243 -1969.3243 0.00035280187 0.0010552211 9.3505207e-05 -9.032069e-05 -1969.3243 0 605000 -1969.3243 -1969.3243 -1.937005e-07 -3.384808e-06 2.7710561e-06 3.2650456e-08 -1969.3243 0 605072 -1969.3243 -1969.3243 -6.7492796e-08 -3.0804012e-08 1.3761276e-08 -1.8543565e-07 -1969.3243 0 Loop time of 1.57785 on 1 procs for 834 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 = -1969.25172017 -1969.32425794 -1969.32425794 Force two-norm initial, final = 15.5686 2.09582e-10 Force max component initial, final = 14.5769 1.60863e-10 Final line search alpha, max atom move = 1 1.60863e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 71.73 Neigh | 0.25318 | 0.25318 | 0.25318 | 0.0 | 16.05 Comm | 0.059779 | 0.059779 | 0.059779 | 0.0 | 3.79 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1319 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 605072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605072 -1968.2153 -1968.2153 6259.9104 -2512.7183 2516.4351 18776.014 -1968.2153 0 605100 -1968.2983 -1968.2983 -599.53976 -920.28995 -826.60113 -51.728205 -1968.2983 0 605200 -1968.3049 -1968.3049 -53.022815 24.496957 -632.01341 448.44801 -1968.3049 0 605300 -1968.3051 -1968.3051 -4.2718858 -5.7789611 -8.4529586 1.4162622 -1968.3051 0 605400 -1968.3051 -1968.3051 3.074561 -3.5759653 4.7157751 8.0838731 -1968.3051 0 605500 -1968.3051 -1968.3051 -1.0008052 -1.7655638 -4.4466512 3.2097994 -1968.3051 0 605600 -1968.3051 -1968.3051 0.033678167 0.15654624 -0.2765306 0.22101886 -1968.3051 0 605700 -1968.3051 -1968.3051 -0.043585622 -0.056716503 -0.021236784 -0.052803579 -1968.3051 0 605800 -1968.3051 -1968.3051 0.015510779 0.01836172 0.013558112 0.014612506 -1968.3051 0 605880 -1968.3051 -1968.3051 0.022600093 0.029406175 0.023808459 0.014585644 -1968.3051 0 Loop time of 1.50341 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.21534785 -1968.30513541 -1968.30513541 Force two-norm initial, final = 17.3859 3.53504e-05 Force max component initial, final = 16.2945 2.55331e-05 Final line search alpha, max atom move = 1 2.55331e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 69.81 Neigh | 0.26155 | 0.26155 | 0.26155 | 0.0 | 17.40 Comm | 0.059943 | 0.059943 | 0.059943 | 0.0 | 3.99 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.1313 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 234 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 : 605880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605880 -1967.2165 -1967.2165 6270.4256 -2350.5142 2349.9372 18811.854 -1967.2165 0 605900 -1967.2952 -1967.2952 -4098.9956 -124.45169 -7144.2453 -5028.2897 -1967.2952 0 606000 -1967.305 -1967.305 -38.585913 -45.245421 -57.265959 -13.246359 -1967.305 0 606100 -1967.3052 -1967.3052 1.5003672 -23.297115 -2.96809 30.766306 -1967.3052 0 606200 -1967.3052 -1967.3052 -15.885823 -24.24889 -42.092224 18.683644 -1967.3052 0 606300 -1967.3052 -1967.3052 -0.42873644 -2.4806408 1.1584038 0.036027632 -1967.3052 0 606400 -1967.3052 -1967.3052 -0.68451492 -2.4350101 0.83801774 -0.45655239 -1967.3052 0 606455 -1967.3052 -1967.3052 -0.52163548 -0.6242131 -0.28709517 -0.65359816 -1967.3052 0 Loop time of 1.18074 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.21653294 -1967.3052061 -1967.3052061 Force two-norm initial, final = 17.3691 0.00084725 Force max component initial, final = 16.3318 0.000567404 Final line search alpha, max atom move = 1 0.000567404 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75224 | 0.75224 | 0.75224 | 0.0 | 63.71 Neigh | 0.28334 | 0.28334 | 0.28334 | 0.0 | 24.00 Comm | 0.04932 | 0.04932 | 0.04932 | 0.0 | 4.18 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.05 Other | | 0.09509 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 245 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 : 606455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606455 -1966.3237 -1966.3237 5756.1409 -2119.0932 2059.2355 17328.28 -1966.3237 0 606500 -1966.3942 -1966.3942 -2645.7187 -2362.4128 -1671.8164 -3902.927 -1966.3942 0 606600 -1966.3979 -1966.3979 8.1760282 -11.310724 59.804455 -23.965647 -1966.3979 0 606700 -1966.3979 -1966.3979 -2.2477589 -0.9727988 -3.0689112 -2.7015667 -1966.3979 0 606800 -1966.3979 -1966.3979 0.99862604 -8.7997106 7.1903967 4.605192 -1966.3979 0 606900 -1966.3979 -1966.3979 1.0165043 0.99881724 0.9356174 1.1150783 -1966.3979 0 607000 -1966.3979 -1966.3979 0.32481822 -0.53212579 0.54312455 0.96345591 -1966.3979 0 607100 -1966.3979 -1966.3979 0.19125456 0.28710675 0.091333099 0.19532384 -1966.3979 0 607200 -1966.3979 -1966.3979 -0.00025437653 0.0021908717 -0.029231705 0.026277703 -1966.3979 0 607300 -1966.3979 -1966.3979 -1.2121431e-05 -4.5678084e-05 -7.4739595e-05 8.4053385e-05 -1966.3979 0 607400 -1966.3979 -1966.3979 2.9759716e-06 -7.8428967e-06 7.52994e-06 9.2408715e-06 -1966.3979 0 607411 -1966.3979 -1966.3979 4.3973841e-09 1.2342519e-08 -7.0311787e-08 7.116142e-08 -1966.3979 0 Loop time of 1.54407 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.32368479 -1966.39788595 -1966.39788595 Force two-norm initial, final = 15.9725 2.90872e-10 Force max component initial, final = 15.0497 6.18021e-11 Final line search alpha, max atom move = 1 6.18021e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 75.47 Neigh | 0.17991 | 0.17991 | 0.17991 | 0.0 | 11.65 Comm | 0.059029 | 0.059029 | 0.059029 | 0.0 | 3.82 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.06 Other | | 0.1387 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 607411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607411 -1965.5655 -1965.5655 4954.3058 -1805.7852 1701.7526 14966.95 -1965.5655 0 607500 -1965.6202 -1965.6202 -154.23535 -296.88065 -48.16183 -117.66357 -1965.6202 0 607600 -1965.6208 -1965.6208 -26.432567 53.675549 -78.452089 -54.521162 -1965.6208 0 607700 -1965.6208 -1965.6208 18.30618 -11.843502 47.657974 19.104069 -1965.6208 0 607800 -1965.6208 -1965.6208 2.1677181 2.8784014 3.4554068 0.16934601 -1965.6208 0 607900 -1965.6208 -1965.6208 0.00094010602 0.78146484 1.2783181 -2.0569627 -1965.6208 0 608000 -1965.6208 -1965.6208 -0.16625775 -0.7327937 -0.7019871 0.93600754 -1965.6208 0 608100 -1965.6208 -1965.6208 -0.20200006 -0.068208127 -0.27450103 -0.26329102 -1965.6208 0 608200 -1965.6208 -1965.6208 0.0025258737 0.0057968629 0.00051164269 0.0012691156 -1965.6208 0 608277 -1965.6208 -1965.6208 0.00024669238 0.0005992964 9.2464133e-05 4.8316615e-05 -1965.6208 0 Loop time of 1.51143 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.5654681 -1965.62079114 -1965.62079114 Force two-norm initial, final = 13.7779 1.14154e-06 Force max component initial, final = 13.0036 5.20882e-07 Final line search alpha, max atom move = 1 5.20882e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1298 | 1.1298 | 1.1298 | 0.0 | 74.75 Neigh | 0.18162 | 0.18162 | 0.18162 | 0.0 | 12.02 Comm | 0.058227 | 0.058227 | 0.058227 | 0.0 | 3.85 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.06 Other | | 0.1407 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 162 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 : 608277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608277 -1964.9561 -1964.9561 4000.4903 -1474.9096 1353.1144 12123.266 -1964.9561 0 608300 -1964.9888 -1964.9888 -769.29748 -1164.895 -816.10276 -326.89467 -1964.9888 0 608400 -1964.9926 -1964.9926 -8.3381199 -136.35053 171.35558 -60.01941 -1964.9926 0 608500 -1964.9927 -1964.9927 -26.862308 -17.316998 16.516839 -79.786765 -1964.9927 0 608600 -1964.9927 -1964.9927 0.03253256 2.9292472 -7.9777983 5.1461488 -1964.9927 0 608700 -1964.9927 -1964.9927 0.60443244 0.41994815 2.6078996 -1.2145504 -1964.9927 0 608800 -1964.9927 -1964.9927 0.042949752 -0.1336995 0.081000482 0.18154827 -1964.9927 0 608900 -1964.9927 -1964.9927 0.0034320394 -0.0063540052 0.015538976 0.0011111469 -1964.9927 0 609000 -1964.9927 -1964.9927 0.00026373319 0.00026659711 0.0002687262 0.00025587626 -1964.9927 0 609089 -1964.9927 -1964.9927 3.9118712e-07 1.6156411e-07 5.9975065e-07 4.122466e-07 -1964.9927 0 Loop time of 1.44694 on 1 procs for 812 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 = -1964.95611695 -1964.99270783 -1964.99270783 Force two-norm initial, final = 11.1556 6.49116e-10 Force max component initial, final = 10.5364 5.21372e-10 Final line search alpha, max atom move = 1 5.21372e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 72.32 Neigh | 0.21257 | 0.21257 | 0.21257 | 0.0 | 14.69 Comm | 0.056949 | 0.056949 | 0.056949 | 0.0 | 3.94 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.06 Other | | 0.1299 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 609089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609089 -1964.4989 -1964.4989 2981.9011 -1152.4221 990.65305 9107.4724 -1964.4989 0 609100 -1964.5156 -1964.5156 -476.29038 -385.74746 -674.60917 -368.5145 -1964.5156 0 609200 -1964.5197 -1964.5197 -50.634371 -170.2702 -14.326554 32.693637 -1964.5197 0 609300 -1964.5197 -1964.5197 3.6691057 4.9017544 3.2261186 2.879444 -1964.5197 0 609400 -1964.5197 -1964.5197 -0.81775453 1.3684889 -4.2196603 0.3979078 -1964.5197 0 609500 -1964.5197 -1964.5197 -0.32397894 -1.3977771 -0.93750405 1.3633444 -1964.5197 0 609600 -1964.5197 -1964.5197 -0.024184242 -0.74995079 -0.47083346 1.1482315 -1964.5197 0 609700 -1964.5197 -1964.5197 -0.053946833 -0.058705811 -0.16734706 0.06421237 -1964.5197 0 609800 -1964.5197 -1964.5197 0.00010278561 -0.00023538565 0.0004278895 0.00011585297 -1964.5197 0 609900 -1964.5197 -1964.5197 2.058479e-08 -1.9256735e-07 -2.0456976e-07 4.5889148e-07 -1964.5197 0 610000 -1964.5197 -1964.5197 -3.1273866e-07 -7.635599e-08 4.5704685e-08 -9.0756468e-07 -1964.5197 0 610026 -1964.5197 -1964.5197 -8.0640778e-08 -1.9057914e-07 7.378004e-08 -1.2512323e-07 -1964.5197 0 Loop time of 1.57397 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 = -1964.49887411 -1964.51973732 -1964.51973732 Force two-norm initial, final = 8.37999 2.19532e-10 Force max component initial, final = 7.91748 1.65716e-10 Final line search alpha, max atom move = 1 1.65716e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2049 | 1.2049 | 1.2049 | 0.0 | 76.55 Neigh | 0.16172 | 0.16172 | 0.16172 | 0.0 | 10.27 Comm | 0.05954 | 0.05954 | 0.05954 | 0.0 | 3.78 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.06 Other | | 0.1466 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 150 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 : 610026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610026 -1964.1957 -1964.1957 2046.0555 -837.33888 696.47522 6279.0302 -1964.1957 0 610100 -1964.205 -1964.205 -654.4513 -504.49136 -738.63063 -720.23191 -1964.205 0 610200 -1964.2052 -1964.2052 1.5859508 -0.74876894 -1.2676678 6.7742891 -1964.2052 0 610300 -1964.2052 -1964.2052 -1.2864503 -2.0756719 3.4113148 -5.1949938 -1964.2052 0 610400 -1964.2052 -1964.2052 -1.3182223 1.6558249 -16.843969 11.233477 -1964.2052 0 610500 -1964.2052 -1964.2052 0.014585332 0.046864991 0.040533688 -0.043642683 -1964.2052 0 610600 -1964.2052 -1964.2052 6.9377804e-06 -8.4692006e-06 7.781149e-06 2.1501393e-05 -1964.2052 0 610700 -1964.2052 -1964.2052 -3.0049391e-07 -2.0473476e-07 -2.751665e-07 -4.2158047e-07 -1964.2052 0 610721 -1964.2052 -1964.2052 4.3424563e-08 4.5813201e-08 6.298789e-08 2.1472597e-08 -1964.2052 0 Loop time of 1.27351 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.19567601 -1964.20518862 -1964.20518862 Force two-norm initial, final = 5.76554 7.8511e-11 Force max component initial, final = 5.45973 5.47762e-11 Final line search alpha, max atom move = 1 5.47762e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88587 | 0.88587 | 0.88587 | 0.0 | 69.56 Neigh | 0.22667 | 0.22667 | 0.22667 | 0.0 | 17.80 Comm | 0.050635 | 0.050635 | 0.050635 | 0.0 | 3.98 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.06 Other | | 0.1095 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 201 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 : 610721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610721 -1964.0459 -1964.0459 1014.2178 -262.07008 281.75202 3022.9715 -1964.0459 0 610800 -1964.0482 -1964.0482 -142.3384 -110.73188 -157.17222 -159.11111 -1964.0482 0 610900 -1964.0483 -1964.0483 -0.58200669 0.96545779 -1.2346741 -1.4768038 -1964.0483 0 611000 -1964.0483 -1964.0483 -1.2717935 -1.9850553 0.23774689 -2.0680722 -1964.0483 0 611100 -1964.0483 -1964.0483 0.18781179 0.03554629 0.2440475 0.28384157 -1964.0483 0 611174 -1964.0483 -1964.0483 -0.083258844 -0.050860321 -0.056271556 -0.14264465 -1964.0483 0 Loop time of 0.938619 on 1 procs for 453 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 = -1964.04588205 -1964.04825452 -1964.04825452 Force two-norm initial, final = 2.765 0.000207745 Force max component initial, final = 2.62891 0.00012405 Final line search alpha, max atom move = 1 0.00012405 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6468 | 0.6468 | 0.6468 | 0.0 | 68.91 Neigh | 0.17581 | 0.17581 | 0.17581 | 0.0 | 18.73 Comm | 0.036565 | 0.036565 | 0.036565 | 0.0 | 3.90 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.06 Other | | 0.07882 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 611174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611174 -1964.048 -1964.048 -85.489987 -69.50967 -102.22433 -84.735962 -1964.048 0 611200 -1964.048 -1964.048 1.7920253 2.0430653 0.15406351 3.178947 -1964.048 0 611300 -1964.048 -1964.048 0.16638872 0.076985098 0.18843321 0.23374785 -1964.048 0 611342 -1964.048 -1964.048 0.41844747 0.049986099 0.43648051 0.76887579 -1964.048 0 Loop time of 0.240102 on 1 procs for 168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.04803742 -1964.04803806 -1964.04803806 Force two-norm initial, final = 0.130481 0.000813282 Force max component initial, final = 0.0889053 0.000668695 Final line search alpha, max atom move = 1 0.000668695 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20232 | 0.20232 | 0.20232 | 0.0 | 84.26 Neigh | 0.0048389 | 0.0048389 | 0.0048389 | 0.0 | 2.02 Comm | 0.0086372 | 0.0086372 | 0.0086372 | 0.0 | 3.60 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.07 Other | | 0.0241 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611342 -1964.203 -1964.203 -959.31823 424.65913 -363.23241 -2939.3814 -1964.203 0 611400 -1964.2051 -1964.2051 -24.046678 53.458772 -78.033389 -47.565416 -1964.2051 0 611500 -1964.2052 -1964.2052 -10.707937 -20.09315 -22.966683 10.936022 -1964.2052 0 611600 -1964.2052 -1964.2052 -0.56933166 -0.33805861 -0.74035416 -0.62958221 -1964.2052 0 611700 -1964.2052 -1964.2052 -0.22180559 -0.27701491 -0.044838297 -0.34356356 -1964.2052 0 611800 -1964.2052 -1964.2052 0.022630988 0.088226489 0.031418335 -0.051751861 -1964.2052 0 611900 -1964.2052 -1964.2052 -0.00097424473 -0.0028606374 -0.0002900548 0.00022795801 -1964.2052 0 612000 -1964.2052 -1964.2052 6.8618979e-05 8.5873709e-05 6.6438084e-05 5.3545144e-05 -1964.2052 0 612073 -1964.2052 -1964.2052 5.9340979e-07 2.9282709e-06 1.8141488e-06 -2.9621903e-06 -1964.2052 0 Loop time of 1.23065 on 1 procs for 731 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 = -1964.20298394 -1964.20523031 -1964.20523031 Force two-norm initial, final = 2.70893 3.97015e-09 Force max component initial, final = 2.55639 2.57623e-09 Final line search alpha, max atom move = 1 2.57623e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92833 | 0.92833 | 0.92833 | 0.0 | 75.43 Neigh | 0.13705 | 0.13705 | 0.13705 | 0.0 | 11.14 Comm | 0.04815 | 0.04815 | 0.04815 | 0.0 | 3.91 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.06 Other | | 0.1162 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59909 ave 59909 max 59909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59909 Ave neighs/atom = 516.457 Neighbor list builds = 128 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 : 612073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612073 -1964.5107 -1964.5107 -1915.7414 755.02086 -626.04001 -5876.2052 -1964.5107 0 612100 -1964.519 -1964.519 284.37858 -352.59953 1400.1806 -194.44529 -1964.519 0 612200 -1964.5197 -1964.5197 112.37247 205.89375 100.87976 30.343884 -1964.5197 0 612300 -1964.5197 -1964.5197 -3.1822662 -2.8821683 -6.8307148 0.16608444 -1964.5197 0 612400 -1964.5197 -1964.5197 -0.11569661 5.7315751 -0.55434626 -5.5243187 -1964.5197 0 612500 -1964.5197 -1964.5197 0.79402598 1.1168654 0.22283558 1.042377 -1964.5197 0 612600 -1964.5197 -1964.5197 0.0022735385 -0.00094129874 0.003743054 0.0040188602 -1964.5197 0 612700 -1964.5197 -1964.5197 -8.8162513e-07 -3.8320217e-06 -2.5538398e-06 3.7409861e-06 -1964.5197 0 612800 -1964.5197 -1964.5197 2.2399371e-08 5.0416376e-08 6.7427254e-08 -5.0645519e-08 -1964.5197 0 612870 -1964.5197 -1964.5197 -1.3471301e-07 1.2618311e-07 -1.8697331e-07 -3.4334884e-07 -1964.5197 0 Loop time of 1.31371 on 1 procs for 797 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 = -1964.51074855 -1964.519737 -1964.519737 Force two-norm initial, final = 5.39138 3.61474e-10 Force max component initial, final = 5.1102 2.98592e-10 Final line search alpha, max atom move = 1 2.98592e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 76.78 Neigh | 0.12753 | 0.12753 | 0.12753 | 0.0 | 9.71 Comm | 0.050422 | 0.050422 | 0.050422 | 0.0 | 3.84 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.06 Other | | 0.1261 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 122 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 : 612870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612870 -1964.9719 -1964.9719 -2747.74 1041.7037 -897.33429 -8387.5893 -1964.9719 0 612900 -1964.9894 -1964.9894 -117.7733 -281.42967 12.928309 -84.818533 -1964.9894 0 613000 -1964.9914 -1964.9914 -139.05772 -277.4054 220.84691 -360.61465 -1964.9914 0 613100 -1964.9915 -1964.9915 2.0104739 2.5099759 2.4256648 1.0957812 -1964.9915 0 613200 -1964.9915 -1964.9915 -3.191126 -0.47946522 -6.1575648 -2.936348 -1964.9915 0 613300 -1964.9915 -1964.9915 0.22269866 1.1135626 -0.4190615 -0.026405085 -1964.9915 0 613400 -1964.9915 -1964.9915 -0.056731991 0.10720084 -0.14095277 -0.13644404 -1964.9915 0 613500 -1964.9915 -1964.9915 -0.00064036965 -0.00099736165 -0.00036085192 -0.00056289537 -1964.9915 0 613600 -1964.9915 -1964.9915 -1.6118817e-06 -1.5365291e-05 -1.9690319e-05 3.0219965e-05 -1964.9915 0 613700 -1964.9915 -1964.9915 -1.5747283e-07 -1.3481009e-07 -2.8955169e-07 -4.8056703e-08 -1964.9915 0 613748 -1964.9915 -1964.9915 -4.9106878e-08 -5.900022e-08 -5.2833991e-08 -3.5486422e-08 -1964.9915 0 Loop time of 1.48308 on 1 procs for 878 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.97189529 -1964.99146651 -1964.99146651 Force two-norm initial, final = 7.71174 7.75873e-11 Force max component initial, final = 7.29317 5.12899e-11 Final line search alpha, max atom move = 1 5.12899e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 73.98 Neigh | 0.19222 | 0.19222 | 0.19222 | 0.0 | 12.96 Comm | 0.057774 | 0.057774 | 0.057774 | 0.0 | 3.90 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.06 Other | | 0.1347 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 613748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613748 -1965.5848 -1965.5848 -3642.4903 1230.3257 -1220.1002 -10937.696 -1965.5848 0 613800 -1965.6174 -1965.6174 -178.95388 245.66829 -177.42163 -605.1083 -1965.6174 0 613900 -1965.6187 -1965.6187 -25.203655 -64.131354 23.191189 -34.6708 -1965.6187 0 614000 -1965.6187 -1965.6187 1.6070516 -2.5804668 4.4811443 2.9204773 -1965.6187 0 614100 -1965.6187 -1965.6187 -2.2920701 -2.3235478 3.1932123 -7.7458749 -1965.6187 0 614200 -1965.6187 -1965.6187 1.7873035 2.0226286 1.9929431 1.346339 -1965.6187 0 614300 -1965.6187 -1965.6187 0.57818902 0.85851422 0.59403564 0.28201719 -1965.6187 0 614400 -1965.6187 -1965.6187 0.95691423 0.5918304 1.1605714 1.1183408 -1965.6187 0 614500 -1965.6187 -1965.6187 0.084392485 -0.32985155 -0.24997886 0.83300786 -1965.6187 0 614600 -1965.6187 -1965.6187 0.00085527153 -0.0002142904 8.5663149e-05 0.0026944419 -1965.6187 0 614700 -1965.6187 -1965.6187 9.7210593e-05 0.00074277172 -6.1983813e-05 -0.00038915613 -1965.6187 0 614800 -1965.6187 -1965.6187 1.4125127e-06 -1.2106545e-05 2.9629495e-06 1.3381133e-05 -1965.6187 0 614892 -1965.6187 -1965.6187 1.0119247e-09 3.0559705e-08 3.263651e-08 -6.0160441e-08 -1965.6187 0 Loop time of 1.76015 on 1 procs for 1144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.58477321 -1965.61870922 -1965.61870922 Force two-norm initial, final = 10.0497 1.19874e-10 Force max component initial, final = 9.50859 5.23005e-11 Final line search alpha, max atom move = 1 5.23005e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3178 | 1.3178 | 1.3178 | 0.0 | 74.87 Neigh | 0.21999 | 0.21999 | 0.21999 | 0.0 | 12.50 Comm | 0.068316 | 0.068316 | 0.068316 | 0.0 | 3.88 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.06 Other | | 0.1527 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 614892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614892 -1966.3448 -1966.3448 -4281.1956 1643.0933 -1391.9216 -13094.759 -1966.3448 0 614900 -1966.3792 -1966.3792 -832.0102 -1239.6509 -81.497904 -1174.8817 -1966.3792 0 615000 -1966.3946 -1966.3946 79.860632 111.88955 40.741588 86.950758 -1966.3946 0 615100 -1966.395 -1966.395 4.3221585 -50.117351 50.62691 12.456916 -1966.395 0 615200 -1966.3951 -1966.3951 -11.740759 -14.848023 2.2591086 -22.633362 -1966.3951 0 615300 -1966.3951 -1966.3951 -8.1394884 -9.7634079 -9.4742127 -5.1808446 -1966.3951 0 615400 -1966.3951 -1966.3951 -0.52562138 -0.57463816 -0.13822951 -0.86399647 -1966.3951 0 615500 -1966.3951 -1966.3951 -0.020297622 -0.05304118 -0.03000075 0.022149062 -1966.3951 0 615600 -1966.3951 -1966.3951 0.0005495824 0.017474516 -0.021775345 0.0059495761 -1966.3951 0 615700 -1966.3951 -1966.3951 -7.7309725e-05 -8.8606006e-05 -0.00011937321 -2.394996e-05 -1966.3951 0 615800 -1966.3951 -1966.3951 2.8534481e-07 -8.6590747e-08 4.5918913e-07 4.8343605e-07 -1966.3951 0 615862 -1966.3951 -1966.3951 -6.3407938e-07 -5.0713577e-07 -2.1137109e-07 -1.1837313e-06 -1966.3951 0 Loop time of 1.50151 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.34484327 -1966.39505888 -1966.39505888 Force two-norm initial, final = 12.0531 1.13762e-09 Force max component initial, final = 11.3807 1.02881e-09 Final line search alpha, max atom move = 1 1.02881e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0997 | 1.0997 | 1.0997 | 0.0 | 73.24 Neigh | 0.21337 | 0.21337 | 0.21337 | 0.0 | 14.21 Comm | 0.05975 | 0.05975 | 0.05975 | 0.0 | 3.98 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.06 Other | | 0.1275 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 227 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 : 615862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615862 -1967.2352 -1967.2352 -4953.5005 1814.7822 -1681.7975 -14993.486 -1967.2352 0 615900 -1967.2979 -1967.2979 -837.57209 -2804.3092 1896.7046 -1605.1117 -1967.2979 0 616000 -1967.302 -1967.302 -18.711108 -6.7588281 -28.509421 -20.865075 -1967.302 0 616100 -1967.3021 -1967.3021 13.941813 33.61246 -29.381916 37.594895 -1967.3021 0 616200 -1967.3021 -1967.3021 9.6046623 61.759333 -43.168155 10.22281 -1967.3021 0 616300 -1967.3021 -1967.3021 -0.49190527 -0.81110053 -0.50425446 -0.16036081 -1967.3021 0 616400 -1967.3021 -1967.3021 -0.086956528 0.0064071418 -0.1500536 -0.11722313 -1967.3021 0 616500 -1967.3021 -1967.3021 -0.00052091705 0.0001968323 -0.00077966421 -0.00097991925 -1967.3021 0 616600 -1967.3021 -1967.3021 1.355603e-06 -6.7158668e-05 6.6809038e-05 4.4164398e-06 -1967.3021 0 616700 -1967.3021 -1967.3021 9.8455008e-08 6.9311544e-09 8.826397e-08 2.001699e-07 -1967.3021 0 616701 -1967.3021 -1967.3021 -8.4317581e-08 -8.9333154e-08 -8.8701445e-08 -7.4918143e-08 -1967.3021 0 Loop time of 1.30904 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.23520072 -1967.30209801 -1967.30209801 Force two-norm initial, final = 13.803 1.8616e-10 Force max component initial, final = 13.0268 7.75807e-11 Final line search alpha, max atom move = 1 7.75807e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95021 | 0.95021 | 0.95021 | 0.0 | 72.59 Neigh | 0.1969 | 0.1969 | 0.1969 | 0.0 | 15.04 Comm | 0.051192 | 0.051192 | 0.051192 | 0.0 | 3.91 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.1098 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 616701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616701 -1968.222 -1968.222 -5477.5882 1893.7555 -1974.8337 -16351.686 -1968.222 0 616800 -1968.3011 -1968.3011 -216.35481 -228.13574 -1465.7653 1044.8366 -1968.3011 0 616900 -1968.3019 -1968.3019 69.598338 -77.231096 83.176019 202.85009 -1968.3019 0 617000 -1968.3019 -1968.3019 -10.077166 -9.4364307 -12.698395 -8.0966733 -1968.3019 0 617100 -1968.3019 -1968.3019 0.11545934 -0.9157473 2.0925917 -0.83046639 -1968.3019 0 617200 -1968.3019 -1968.3019 0.0070610233 0.060155012 -0.0054120833 -0.033559859 -1968.3019 0 617300 -1968.3019 -1968.3019 0.006556468 -0.026423015 0.016164597 0.029927822 -1968.3019 0 617400 -1968.3019 -1968.3019 0.0005597681 0.0033133226 -0.00029452136 -0.001339497 -1968.3019 0 617500 -1968.3019 -1968.3019 -1.0243467e-06 -4.8632231e-06 4.1505435e-06 -2.3603605e-06 -1968.3019 0 617526 -1968.3019 -1968.3019 -3.6434449e-08 -1.0145345e-07 1.056436e-07 -1.134935e-07 -1968.3019 0 Loop time of 1.3004 on 1 procs for 825 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 = -1968.2220131 -1968.3018947 -1968.3018947 Force two-norm initial, final = 15.051 5.00889e-10 Force max component initial, final = 14.2017 1.1803e-10 Final line search alpha, max atom move = 1 1.1803e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93368 | 0.93368 | 0.93368 | 0.0 | 71.80 Neigh | 0.20685 | 0.20685 | 0.20685 | 0.0 | 15.91 Comm | 0.05195 | 0.05195 | 0.05195 | 0.0 | 3.99 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.107 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 214 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 : 617526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617526 -1969.2411 -1969.2411 -5450.6653 1986.4342 -2122.968 -16215.462 -1969.2411 0 617600 -1969.3206 -1969.3206 -1.5930746 -357.22372 483.01821 -130.57371 -1969.3206 0 617700 -1969.3221 -1969.3221 -23.207121 58.271842 -135.96266 8.0694595 -1969.3221 0 617800 -1969.3222 -1969.3222 -4.0642506 -4.9539628 -2.1815749 -5.057214 -1969.3222 0 617900 -1969.3222 -1969.3222 0.061933048 0.08720372 0.099610609 -0.0010151858 -1969.3222 0 618000 -1969.3222 -1969.3222 -0.46420442 -1.0434156 -0.87926107 0.53006344 -1969.3222 0 618089 -1969.3222 -1969.3222 -0.36974742 -0.42524135 -0.26730193 -0.41669896 -1969.3222 0 Loop time of 0.938229 on 1 procs for 563 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 = -1969.24109627 -1969.32215675 -1969.32215675 Force two-norm initial, final = 14.975 0.000623658 Force max component initial, final = 14.0778 0.00036899 Final line search alpha, max atom move = 1 0.00036899 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64062 | 0.64062 | 0.64062 | 0.0 | 68.28 Neigh | 0.1817 | 0.1817 | 0.1817 | 0.0 | 19.37 Comm | 0.039322 | 0.039322 | 0.039322 | 0.0 | 4.19 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.05 Other | | 0.07597 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 196 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 : 618089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618089 -1970.1777 -1970.1777 -4944.7676 1914.8519 -2188.3661 -14560.789 -1970.1777 0 618100 -1970.2316 -1970.2316 -709.27561 -899.96266 -1314.9323 87.068102 -1970.2316 0 618200 -1970.2434 -1970.2434 6.1931875 -4.4842934 -17.034795 40.098651 -1970.2434 0 618300 -1970.2438 -1970.2438 -17.792291 -12.962537 -16.442652 -23.971683 -1970.2438 0 618400 -1970.2438 -1970.2438 1.0959322 -2.9374468 4.7877862 1.4374573 -1970.2438 0 618500 -1970.2438 -1970.2438 -2.9161946 -7.3077425 -2.7115422 1.270701 -1970.2438 0 618600 -1970.2438 -1970.2438 0.23058426 -0.32284392 1.4514466 -0.43684992 -1970.2438 0 618700 -1970.2438 -1970.2438 0.044137483 -0.095287855 -0.14954097 0.37724128 -1970.2438 0 618800 -1970.2438 -1970.2438 -0.00020348661 0.0016604504 0.0025791678 -0.0048500781 -1970.2438 0 618900 -1970.2438 -1970.2438 3.9957041e-07 -7.2777656e-05 0.00027953968 -0.00020556331 -1970.2438 0 618955 -1970.2438 -1970.2438 -3.9004271e-06 -7.824758e-06 -2.8102419e-06 -1.0662815e-06 -1970.2438 0 Loop time of 1.30595 on 1 procs for 866 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 = -1970.17769292 -1970.24383955 -1970.24383955 Force two-norm initial, final = 13.4999 7.29287e-09 Force max component initial, final = 12.6364 6.78729e-09 Final line search alpha, max atom move = 1 6.78729e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97878 | 0.97878 | 0.97878 | 0.0 | 74.95 Neigh | 0.16081 | 0.16081 | 0.16081 | 0.0 | 12.31 Comm | 0.051257 | 0.051257 | 0.051257 | 0.0 | 3.92 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.1141 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 618955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618955 -1970.8721 -1970.8721 -3594.9243 1718.794 -1961.9058 -10541.661 -1970.8721 0 619000 -1970.9045 -1970.9045 275.1732 84.925295 453.48646 287.10783 -1970.9045 0 619100 -1970.9065 -1970.9065 8.3164662 -2.067349 10.824147 16.1926 -1970.9065 0 619200 -1970.9066 -1970.9066 2.6251551 15.01917 -11.802941 4.6592368 -1970.9066 0 619300 -1970.9066 -1970.9066 -1.5642361 1.2131435 -4.1504496 -1.7554022 -1970.9066 0 619400 -1970.9066 -1970.9066 -0.069022331 -0.28079823 -0.32034714 0.39407837 -1970.9066 0 619500 -1970.9066 -1970.9066 0.00056188293 0.00034540585 0.00049098147 0.00084926148 -1970.9066 0 619600 -1970.9066 -1970.9066 3.0883978e-06 3.886323e-06 2.0397388e-06 3.3391317e-06 -1970.9066 0 619700 -1970.9066 -1970.9066 9.2519104e-08 5.3729545e-07 -1.0270372e-07 -1.5703442e-07 -1970.9066 0 619733 -1970.9066 -1970.9066 -4.1986578e-08 -4.902197e-08 -6.728149e-08 -9.656274e-09 -1970.9066 0 Loop time of 1.16451 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.87213202 -1970.90655888 -1970.90655888 Force two-norm initial, final = 9.87123 8.13704e-11 Force max component initial, final = 9.1454 5.83615e-11 Final line search alpha, max atom move = 1 5.83615e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86518 | 0.86518 | 0.86518 | 0.0 | 74.30 Neigh | 0.15352 | 0.15352 | 0.15352 | 0.0 | 13.18 Comm | 0.045737 | 0.045737 | 0.045737 | 0.0 | 3.93 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.06 Other | | 0.0992 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 619733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619733 -1971.1404 -1971.1404 -1260.9929 1496.4122 -1417.719 -3861.6718 -1971.1404 0 619800 -1971.145 -1971.145 -38.857977 -47.057832 -50.204316 -19.311783 -1971.145 0 619900 -1971.1451 -1971.1451 -7.2271937 -6.9559703 -5.8574293 -8.8681814 -1971.1451 0 620000 -1971.1451 -1971.1451 -3.3756295 -1.8265506 4.6514577 -12.951796 -1971.1451 0 620100 -1971.1451 -1971.1451 -0.14283962 -0.036914196 -0.079089381 -0.3125153 -1971.1451 0 620200 -1971.1451 -1971.1451 -0.0044193578 -0.036895486 -0.12593522 0.14957263 -1971.1451 0 620300 -1971.1451 -1971.1451 0.042872611 0.056292699 0.2110053 -0.13868017 -1971.1451 0 620400 -1971.1451 -1971.1451 -0.0012021721 0.030922788 -0.00031757832 -0.034211726 -1971.1451 0 Loop time of 1.01094 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.1404214 -1971.14513074 -1971.14513074 Force two-norm initial, final = 3.95497 5.85991e-05 Force max component initial, final = 3.34941 2.96743e-05 Final line search alpha, max atom move = 1 2.96743e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74734 | 0.74734 | 0.74734 | 0.0 | 73.93 Neigh | 0.1378 | 0.1378 | 0.1378 | 0.0 | 13.63 Comm | 0.039556 | 0.039556 | 0.039556 | 0.0 | 3.91 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.06 Other | | 0.08552 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 620400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620400 -1970.8662 -1970.8662 1596.9809 960.75941 -666.00539 4496.1888 -1970.8662 0 620500 -1970.8719 -1970.8719 -117.56749 26.050833 -292.96561 -85.7877 -1970.8719 0 620600 -1970.872 -1970.872 -2.0473126 -9.3641439 9.8022843 -6.5800781 -1970.872 0 620700 -1970.872 -1970.872 -2.4468218 -1.1147048 -4.1045045 -2.121256 -1970.872 0 620800 -1970.872 -1970.872 -0.010549772 0.04769776 -0.0034841787 -0.075862898 -1970.872 0 620900 -1970.872 -1970.872 0.0065308147 0.041940225 -0.0054575961 -0.016890185 -1970.872 0 621000 -1970.872 -1970.872 -0.0003481332 -0.00071254545 -0.0011094979 0.00077764373 -1970.872 0 621069 -1970.872 -1970.872 2.0706656e-05 -2.3715391e-05 0.00011357075 -2.7735391e-05 -1970.872 0 Loop time of 0.985216 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.866238 -1970.87199163 -1970.87199163 Force two-norm initial, final = 4.22333 1.10349e-07 Force max component initial, final = 3.89945 9.85094e-08 Final line search alpha, max atom move = 1 9.85094e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74137 | 0.74137 | 0.74137 | 0.0 | 75.25 Neigh | 0.12038 | 0.12038 | 0.12038 | 0.0 | 12.22 Comm | 0.038105 | 0.038105 | 0.038105 | 0.0 | 3.87 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.08458 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 128 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 : 621069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621069 -1970.0895 -1970.0895 4475.0236 399.78804 149.79715 12875.486 -1970.0895 0 621100 -1970.1311 -1970.1311 444.54353 371.77072 700.1841 261.67578 -1970.1311 0 621200 -1970.134 -1970.134 -167.76106 -142.08774 -227.25048 -133.94496 -1970.134 0 621300 -1970.1341 -1970.1341 -1.9761601 7.0017383 -82.690111 69.759893 -1970.1341 0 621400 -1970.1341 -1970.1341 0.62263012 0.75628089 1.94326 -0.83165054 -1970.1341 0 621500 -1970.1341 -1970.1341 0.00058784221 -0.0098894541 0.021391986 -0.0097390057 -1970.1341 0 621550 -1970.1341 -1970.1341 0.0079320531 -0.0010798739 -0.012351714 0.037227747 -1970.1341 0 Loop time of 0.83251 on 1 procs for 481 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 = -1970.08946468 -1970.13411053 -1970.13411053 Force two-norm initial, final = 11.7438 3.54416e-05 Force max component initial, final = 11.1677 3.2288e-05 Final line search alpha, max atom move = 1 3.2288e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56317 | 0.56317 | 0.56317 | 0.0 | 67.65 Neigh | 0.16606 | 0.16606 | 0.16606 | 0.0 | 19.95 Comm | 0.034679 | 0.034679 | 0.034679 | 0.0 | 4.17 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.06 Other | | 0.06802 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 621550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621550 -1968.9901 -1968.9901 6514.3701 -444.87401 780.88199 19207.102 -1968.9901 0 621600 -1969.0801 -1969.0801 367.82855 896.8053 -135.48469 342.16503 -1969.0801 0 621700 -1969.0841 -1969.0841 23.582555 39.94073 -32.596968 63.403904 -1969.0841 0 621800 -1969.0841 -1969.0841 25.517199 39.045956 27.409003 10.096639 -1969.0841 0 621900 -1969.0841 -1969.0841 -2.5256633 -4.2381793 -2.3523263 -0.98648435 -1969.0841 0 622000 -1969.0841 -1969.0841 -3.0214538 -0.5641111 -3.1945036 -5.3057466 -1969.0841 0 622100 -1969.0841 -1969.0841 0.88818477 0.28468319 1.3520698 1.0278013 -1969.0841 0 622200 -1969.0841 -1969.0841 0.0010233206 -0.0087818564 -0.0016275169 0.013479335 -1969.0841 0 622300 -1969.0841 -1969.0841 8.1990125e-05 6.4383523e-05 8.9128744e-05 9.2458107e-05 -1969.0841 0 622341 -1969.0841 -1969.0841 6.7346225e-07 9.5644207e-07 -2.6547964e-07 1.3294243e-06 -1969.0841 0 Loop time of 1.25065 on 1 procs for 791 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 = -1968.9900828 -1969.08412619 -1969.08412619 Force two-norm initial, final = 17.5144 4.11394e-09 Force max component initial, final = 16.6638 1.1533e-09 Final line search alpha, max atom move = 1 1.1533e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88767 | 0.88767 | 0.88767 | 0.0 | 70.98 Neigh | 0.2073 | 0.2073 | 0.2073 | 0.0 | 16.58 Comm | 0.051123 | 0.051123 | 0.051123 | 0.0 | 4.09 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.1037 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 218 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 : 622341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622341 -1967.7698 -1967.7698 7602.4035 -850.86543 1141.1319 22516.944 -1967.7698 0 622400 -1967.8908 -1967.8908 -957.88629 -1761.0859 871.34078 -1983.9137 -1967.8908 0 622500 -1967.8947 -1967.8947 -3.6354921 5.0203482 32.831282 -48.758107 -1967.8947 0 622600 -1967.8947 -1967.8947 -13.777527 -53.668423 -41.14689 53.482734 -1967.8947 0 622700 -1967.8947 -1967.8947 -0.60747144 -2.5938318 -0.18213693 0.9535544 -1967.8947 0 622800 -1967.8947 -1967.8947 0.00020670932 -0.011454356 -0.025189308 0.037263792 -1967.8947 0 622900 -1967.8947 -1967.8947 0.0040088325 -0.016027138 0.012366097 0.015687538 -1967.8947 0 623000 -1967.8947 -1967.8947 0.0047107044 -0.0051333224 0.006801202 0.012464234 -1967.8947 0 623094 -1967.8947 -1967.8947 -0.0012035864 -0.0014891883 -0.00073253649 -0.0013890344 -1967.8947 0 Loop time of 1.2142 on 1 procs for 753 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 = -1967.76983864 -1967.8947349 -1967.8947349 Force two-norm initial, final = 20.5384 1.89878e-06 Force max component initial, final = 19.5428 1.29324e-06 Final line search alpha, max atom move = 1 1.29324e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83821 | 0.83821 | 0.83821 | 0.0 | 69.03 Neigh | 0.22742 | 0.22742 | 0.22742 | 0.0 | 18.73 Comm | 0.049943 | 0.049943 | 0.049943 | 0.0 | 4.11 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.06 Other | | 0.09774 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 238 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 : 623094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623094 -1966.5712 -1966.5712 7662.6018 -1370.1644 1258.15 23099.82 -1966.5712 0 623100 -1966.6584 -1966.6584 -660.52599 -755.98779 992.02452 -2217.6147 -1966.6584 0 623200 -1966.6996 -1966.6996 -518.66838 49.36674 -1411.4624 -193.90946 -1966.6996 0 623300 -1966.7004 -1966.7004 -9.0414288 -19.527761 -10.58303 2.9865047 -1966.7004 0 623400 -1966.7004 -1966.7004 -0.74763795 9.9447227 -6.5580778 -5.6295588 -1966.7004 0 623500 -1966.7004 -1966.7004 8.2721281 25.432185 5.0235701 -5.6393702 -1966.7004 0 623600 -1966.7004 -1966.7004 -1.5652461 0.11611253 -1.3842122 -3.4276386 -1966.7004 0 623700 -1966.7004 -1966.7004 0.13191326 0.05633301 0.33519127 0.0042155128 -1966.7004 0 623800 -1966.7004 -1966.7004 0.0028466243 -0.00068813999 -0.0022565062 0.011484519 -1966.7004 0 623900 -1966.7004 -1966.7004 5.756932e-05 5.3093585e-05 5.3294529e-05 6.6319845e-05 -1966.7004 0 623973 -1966.7004 -1966.7004 -2.2116056e-06 -2.2315811e-06 -1.2195653e-06 -3.1836706e-06 -1966.7004 0 Loop time of 1.39472 on 1 procs for 879 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 = -1966.5712112 -1966.70038809 -1966.70038809 Force two-norm initial, final = 21.0856 3.68422e-09 Force max component initial, final = 20.0578 2.76426e-09 Final line search alpha, max atom move = 1 2.76426e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 71.72 Neigh | 0.22161 | 0.22161 | 0.22161 | 0.0 | 15.89 Comm | 0.055588 | 0.055588 | 0.055588 | 0.0 | 3.99 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.06 Other | | 0.1162 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 228 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 : 623973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623973 -1966.1783 -1966.1783 3072.16 691.09625 -791.61657 9317.0004 -1966.1783 0 624000 -1966.1991 -1966.1991 -477.41256 -402.65314 33.672747 -1063.2573 -1966.1991 0 624100 -1966.2005 -1966.2005 -36.881105 -72.722251 -73.747874 35.82681 -1966.2005 0 624200 -1966.2005 -1966.2005 7.6613253 18.51458 21.729423 -17.260026 -1966.2005 0 624300 -1966.2006 -1966.2006 1.5222598 -4.2586312 1.2390363 7.5863742 -1966.2006 0 624400 -1966.2006 -1966.2006 -1.4577201 -0.26214358 -8.3862723 4.2752555 -1966.2006 0 624500 -1966.2006 -1966.2006 0.02957249 -0.14267762 0.045626456 0.18576864 -1966.2006 0 624600 -1966.2006 -1966.2006 0.022884448 0.08263427 -0.091089327 0.0771084 -1966.2006 0 624700 -1966.2006 -1966.2006 0.0033143955 -0.089935086 -0.15771871 0.25759698 -1966.2006 0 624800 -1966.2006 -1966.2006 -5.1550925e-05 -9.6468033e-05 -0.00013877039 8.0585652e-05 -1966.2006 0 624900 -1966.2006 -1966.2006 -1.1210489e-05 -4.235045e-05 -1.2930582e-05 2.1649564e-05 -1966.2006 0 625000 -1966.2006 -1966.2006 3.7912844e-08 -4.372996e-08 2.6109064e-08 1.3135943e-07 -1966.2006 0 625042 -1966.2006 -1966.2006 6.4211889e-08 1.2081991e-07 -4.5981134e-08 1.1779689e-07 -1966.2006 0 Loop time of 1.51448 on 1 procs for 1069 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 = -1966.17828358 -1966.20055062 -1966.20055062 Force two-norm initial, final = 8.52279 1.54585e-10 Force max component initial, final = 8.09385 1.04979e-10 Final line search alpha, max atom move = 1 1.04979e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 79.18 Neigh | 0.12083 | 0.12083 | 0.12083 | 0.0 | 7.98 Comm | 0.056914 | 0.056914 | 0.056914 | 0.0 | 3.76 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.07 Other | | 0.1364 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 625042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625042 -1964.9556 -1964.9556 7365.5468 -1485.0833 966.4575 22615.266 -1964.9556 0 625100 -1965.0734 -1965.0734 -120.31908 -198.32564 -140.55654 -22.075059 -1965.0734 0 625200 -1965.0758 -1965.0758 18.07978 -49.997734 84.44257 19.794506 -1965.0758 0 625300 -1965.0758 -1965.0758 -34.619867 -12.703578 -46.2217 -44.934324 -1965.0758 0 625400 -1965.0758 -1965.0758 0.78282214 -9.6269566 10.122997 1.8524259 -1965.0758 0 625500 -1965.0758 -1965.0758 -2.1254941 -4.5825216 -2.4964093 0.70244862 -1965.0758 0 625600 -1965.0758 -1965.0758 0.16205012 0.31363384 0.54578942 -0.37327291 -1965.0758 0 625700 -1965.0758 -1965.0758 0.45655138 0.48972045 0.15967837 0.72025532 -1965.0758 0 625800 -1965.0758 -1965.0758 -0.034826645 -0.060949362 0.073863622 -0.1173942 -1965.0758 0 625900 -1965.0758 -1965.0758 -0.12223544 -0.12964476 -0.023584592 -0.21347698 -1965.0758 0 626000 -1965.0758 -1965.0758 -0.025519133 -0.047882957 -0.0013562045 -0.027318238 -1965.0758 0 626100 -1965.0758 -1965.0758 0.0025783919 0.0041533013 0.00093540052 0.002646474 -1965.0758 0 626200 -1965.0758 -1965.0758 1.1849674e-05 1.0396993e-05 1.1162928e-05 1.3989102e-05 -1965.0758 0 626300 -1965.0758 -1965.0758 -2.7081377e-08 -1.7890665e-07 1.1539293e-07 -1.7730417e-08 -1965.0758 0 626311 -1965.0758 -1965.0758 -6.0000106e-08 1.103268e-08 -1.8658838e-07 -4.4446138e-09 -1965.0758 0 Loop time of 1.8971 on 1 procs for 1269 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 = -1964.95563093 -1965.07580247 -1965.07580247 Force two-norm initial, final = 20.6078 1.63642e-10 Force max component initial, final = 19.6503 1.62195e-10 Final line search alpha, max atom move = 1 1.62195e-10 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 75.89 Neigh | 0.21656 | 0.21656 | 0.21656 | 0.0 | 11.42 Comm | 0.073114 | 0.073114 | 0.073114 | 0.0 | 3.85 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.03 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.07 Other | | 0.1659 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 231 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 : 626311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626311 -1963.9986 -1963.9986 6406.279 -1548.2415 864.60778 19902.471 -1963.9986 0 626400 -1964.0912 -1964.0912 1558.2827 59.384962 1500.9112 3114.552 -1964.0912 0 626500 -1964.0929 -1964.0929 98.038673 33.478125 90.29603 170.34186 -1964.0929 0 626600 -1964.093 -1964.093 -1.0350925 -2.2747802 0.37958662 -1.2100838 -1964.093 0 626700 -1964.093 -1964.093 1.2069763 -5.1419731 0.15660041 8.6063017 -1964.093 0 626800 -1964.093 -1964.093 -0.30938182 -0.36942859 -0.44274276 -0.11597409 -1964.093 0 626900 -1964.093 -1964.093 -0.022486128 -0.17251963 -0.83955363 0.94461488 -1964.093 0 627000 -1964.093 -1964.093 -0.002655785 0.16099103 -0.24839353 0.07943514 -1964.093 0 627100 -1964.093 -1964.093 0.081258021 0.09866382 0.068789078 0.076321164 -1964.093 0 627157 -1964.093 -1964.093 0.013534059 -0.0005749719 0.091011132 -0.049833984 -1964.093 0 Loop time of 1.3798 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.9985842 -1964.09297532 -1964.09297532 Force two-norm initial, final = 18.1512 9.74391e-05 Force max component initial, final = 17.3014 7.91473e-05 Final line search alpha, max atom move = 1 7.91473e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96561 | 0.96561 | 0.96561 | 0.0 | 69.98 Neigh | 0.24512 | 0.24512 | 0.24512 | 0.0 | 17.76 Comm | 0.055662 | 0.055662 | 0.055662 | 0.0 | 4.03 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.06 Other | | 0.1124 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 259 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 : 627157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627157 -1963.1964 -1963.1964 5392.0503 -1498.3196 807.671 16866.799 -1963.1964 0 627200 -1963.2621 -1963.2621 105.61655 42.205418 199.01175 75.632493 -1963.2621 0 627300 -1963.2646 -1963.2646 -55.015246 95.794633 -214.39462 -46.445751 -1963.2646 0 627400 -1963.2647 -1963.2647 -6.8149948 9.5782619 -56.72243 26.699183 -1963.2647 0 627500 -1963.2647 -1963.2647 0.21105204 1.7954931 -10.520802 9.3584647 -1963.2647 0 627600 -1963.2647 -1963.2647 -0.099992219 -0.47993855 -0.14729528 0.32725716 -1963.2647 0 627697 -1963.2647 -1963.2647 -0.0055152629 -0.19823978 0.18950247 -0.0078084789 -1963.2647 0 Loop time of 0.912331 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 = -1963.19643234 -1963.26469674 -1963.26469674 Force two-norm initial, final = 15.3951 0.000273894 Force max component initial, final = 14.6688 0.000172479 Final line search alpha, max atom move = 1 0.000172479 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6068 | 0.6068 | 0.6068 | 0.0 | 66.51 Neigh | 0.1979 | 0.1979 | 0.1979 | 0.0 | 21.69 Comm | 0.037607 | 0.037607 | 0.037607 | 0.0 | 4.12 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.05 Other | | 0.06944 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 627697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627697 -1962.5476 -1962.5476 4388.738 -1262.8994 632.00079 13797.113 -1962.5476 0 627700 -1962.5548 -1962.5548 5284.1999 1744.7035 521.76535 13586.131 -1962.5548 0 627800 -1962.5932 -1962.5932 -10.897913 94.669604 -126.65027 -0.71307527 -1962.5932 0 627900 -1962.5935 -1962.5935 -48.788143 -78.686231 -31.819311 -35.858887 -1962.5935 0 628000 -1962.5935 -1962.5935 4.1355113 1.5798719 5.2017959 5.624866 -1962.5935 0 628100 -1962.5935 -1962.5935 7.0083573 3.3301145 5.4788473 12.21611 -1962.5935 0 628200 -1962.5935 -1962.5935 -2.6922178 -0.85466235 -3.6228415 -3.5991495 -1962.5935 0 628300 -1962.5935 -1962.5935 0.05240247 -0.05911093 0.033302065 0.18301627 -1962.5935 0 628400 -1962.5935 -1962.5935 0.00073973526 0.00031162294 0.00042421197 0.0014833709 -1962.5935 0 628496 -1962.5935 -1962.5935 5.5285295e-06 3.6607122e-06 6.1173655e-06 6.8075106e-06 -1962.5935 0 Loop time of 1.24809 on 1 procs for 799 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 = -1962.54761126 -1962.59351317 -1962.59351317 Force two-norm initial, final = 12.5856 8.75629e-09 Force max component initial, final = 12.0036 5.92259e-09 Final line search alpha, max atom move = 1 5.92259e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93322 | 0.93322 | 0.93322 | 0.0 | 74.77 Neigh | 0.15773 | 0.15773 | 0.15773 | 0.0 | 12.64 Comm | 0.048194 | 0.048194 | 0.048194 | 0.0 | 3.86 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.06 Other | | 0.1081 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 163 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 : 628496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628496 -1962.0495 -1962.0495 3377.847 -980.92713 491.65427 10622.814 -1962.0495 0 628500 -1962.0586 -1962.0586 -9786.9076 -14500.167 -14939.677 79.121452 -1962.0586 0 628600 -1962.0769 -1962.0769 -12.547932 -2.4993502 -3.1194473 -32.024999 -1962.0769 0 628700 -1962.077 -1962.077 -9.0599632 8.4612286 -38.769625 3.1285071 -1962.077 0 628800 -1962.077 -1962.077 -1.4587882 -8.2937273 5.3877937 -1.4704309 -1962.077 0 628900 -1962.077 -1962.077 1.8334842 4.0645167 -0.7352858 2.1712216 -1962.077 0 629000 -1962.077 -1962.077 -0.44867752 -0.6782957 -1.1765254 0.5087885 -1962.077 0 629100 -1962.077 -1962.077 -0.88426439 -0.94110701 -1.8200524 0.10836624 -1962.077 0 629200 -1962.077 -1962.077 0.0082378042 0.86213123 0.34221929 -1.1796371 -1962.077 0 629300 -1962.077 -1962.077 -0.0011070537 -0.00099385657 0.00052973547 -0.0028570401 -1962.077 0 629400 -1962.077 -1962.077 -0.00017896698 -0.00037591237 -0.00012134287 -3.9645698e-05 -1962.077 0 629500 -1962.077 -1962.077 -2.8984358e-06 5.5193413e-06 -2.0196302e-05 5.9816536e-06 -1962.077 0 629600 -1962.077 -1962.077 1.9409879e-08 1.5801418e-07 -2.1240325e-07 1.1261871e-07 -1962.077 0 629627 -1962.077 -1962.077 4.6648872e-08 1.9014974e-07 -5.8867152e-08 8.6640324e-09 -1962.077 0 Loop time of 1.65448 on 1 procs for 1131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.04948202 -1962.07698357 -1962.07698357 Force two-norm initial, final = 9.68785 2.41864e-10 Force max component initial, final = 9.24485 1.65528e-10 Final line search alpha, max atom move = 1 1.65528e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2656 | 1.2656 | 1.2656 | 0.0 | 76.49 Neigh | 0.18062 | 0.18062 | 0.18062 | 0.0 | 10.92 Comm | 0.063517 | 0.063517 | 0.063517 | 0.0 | 3.84 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.06 Other | | 0.1435 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629627 -1961.698 -1961.698 2285.583 -906.32455 307.77398 7455.2996 -1961.698 0 629700 -1961.7114 -1961.7114 296.31017 34.205417 502.19433 352.53076 -1961.7114 0 629800 -1961.7118 -1961.7118 -9.1799582 15.423964 -8.0814219 -34.882416 -1961.7118 0 629900 -1961.7118 -1961.7118 0.38923663 4.6627924 -1.0578727 -2.4372098 -1961.7118 0 630000 -1961.7118 -1961.7118 0.54220407 -0.46763121 0.78538262 1.3088608 -1961.7118 0 630100 -1961.7118 -1961.7118 -0.041123553 -0.06690887 -0.020731615 -0.035730173 -1961.7118 0 630200 -1961.7118 -1961.7118 -2.4283323e-05 -0.00052092611 0.00051058357 -6.2507424e-05 -1961.7118 0 630300 -1961.7118 -1961.7118 1.0464479e-05 3.2814933e-05 -1.0752302e-05 9.3308047e-06 -1961.7118 0 630398 -1961.7118 -1961.7118 1.8880618e-07 3.7542058e-07 1.3803055e-07 5.2967401e-08 -1961.7118 0 Loop time of 1.23765 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.69803292 -1961.71181713 -1961.71181713 Force two-norm initial, final = 6.81688 3.83816e-10 Force max component initial, final = 6.48981 3.26865e-10 Final line search alpha, max atom move = 1 3.26865e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90029 | 0.90029 | 0.90029 | 0.0 | 72.74 Neigh | 0.18088 | 0.18088 | 0.18088 | 0.0 | 14.62 Comm | 0.048814 | 0.048814 | 0.048814 | 0.0 | 3.94 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.1067 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 180 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 : 630398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630398 -1961.4892 -1961.4892 1485.6372 -326.75909 241.32892 4542.3418 -1961.4892 0 630400 -1961.4895 -1961.4895 129.99157 629.89026 527.24619 -767.16173 -1961.4895 0 630500 -1961.4941 -1961.4941 -0.22617922 -101.54396 12.002972 88.862448 -1961.4941 0 630600 -1961.4942 -1961.4942 -25.620427 -20.460522 -24.231729 -32.169031 -1961.4942 0 630700 -1961.4942 -1961.4942 -3.8901736 -6.0018744 -3.5598545 -2.1087919 -1961.4942 0 630800 -1961.4942 -1961.4942 0.14288328 0.22823533 0.018012935 0.18240157 -1961.4942 0 630900 -1961.4942 -1961.4942 -0.0014841219 -0.004964133 0.0016973966 -0.0011856292 -1961.4942 0 631000 -1961.4942 -1961.4942 0.0014830729 0.0025111953 0.00043645122 0.0015015722 -1961.4942 0 631100 -1961.4942 -1961.4942 -4.500188e-07 1.323308e-06 -6.3109319e-07 -2.0422712e-06 -1961.4942 0 631200 -1961.4942 -1961.4942 -2.3933671e-08 -3.6685924e-07 6.8407045e-07 -3.8901223e-07 -1961.4942 0 631264 -1961.4942 -1961.4942 -1.3811598e-08 -2.178974e-08 2.5497052e-08 -4.5142107e-08 -1961.4942 0 Loop time of 1.34675 on 1 procs for 866 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 = -1961.48915751 -1961.49419579 -1961.49419579 Force two-norm initial, final = 4.12948 9.82827e-11 Force max component initial, final = 3.95477 3.9303e-11 Final line search alpha, max atom move = 1 3.9303e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0439 | 1.0439 | 1.0439 | 0.0 | 77.52 Neigh | 0.12317 | 0.12317 | 0.12317 | 0.0 | 9.15 Comm | 0.05235 | 0.05235 | 0.05235 | 0.0 | 3.89 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.07 Other | | 0.1261 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59864 ave 59864 max 59864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59864 Ave neighs/atom = 516.069 Neighbor list builds = 119 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 : 631264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631264 -1961.4217 -1961.4217 422.00256 -170.05822 52.066782 1383.9991 -1961.4217 0 631300 -1961.4222 -1961.4222 -70.533096 -145.99845 -151.84448 86.243638 -1961.4222 0 631400 -1961.4222 -1961.4222 1.977398 3.3873899 7.4838305 -4.9390264 -1961.4222 0 631500 -1961.4222 -1961.4222 -0.24000643 -0.34360428 -0.27475432 -0.1016607 -1961.4222 0 631600 -1961.4222 -1961.4222 -0.55973963 -0.62648553 -0.3900979 -0.66263545 -1961.4222 0 631700 -1961.4222 -1961.4222 0.10143524 0.020830207 0.15647834 0.12699716 -1961.4222 0 631800 -1961.4222 -1961.4222 0.1005922 0.098424674 -0.041360275 0.24471221 -1961.4222 0 631900 -1961.4222 -1961.4222 0.0067140603 0.01892113 0.025113711 -0.02389266 -1961.4222 0 632000 -1961.4222 -1961.4222 7.8706344e-06 -8.7835313e-06 8.4152033e-06 2.3980231e-05 -1961.4222 0 632100 -1961.4222 -1961.4222 3.2800462e-07 6.447034e-07 1.6918718e-07 1.7012328e-07 -1961.4222 0 Loop time of 1.40267 on 1 procs for 836 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 = -1961.42167404 -1961.42220186 -1961.42220186 Force two-norm initial, final = 1.27036 6.20444e-10 Force max component initial, final = 1.20511 5.61392e-10 Final line search alpha, max atom move = 1 5.61392e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 78.19 Neigh | 0.11033 | 0.11033 | 0.11033 | 0.0 | 7.87 Comm | 0.052296 | 0.052296 | 0.052296 | 0.0 | 3.73 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.07 Other | | 0.1422 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59911 ave 59911 max 59911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59911 Ave neighs/atom = 516.474 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632100 -1961.4943 -1961.4943 -430.5886 178.83808 -65.220782 -1405.3831 -1961.4943 0 632200 -1961.4949 -1961.4949 60.908537 76.757933 70.455143 35.512534 -1961.4949 0 632300 -1961.4949 -1961.4949 -0.61018684 -2.3001663 -1.4293328 1.8989386 -1961.4949 0 632400 -1961.4949 -1961.4949 0.68273205 0.94746968 0.90592688 0.19479958 -1961.4949 0 632500 -1961.4949 -1961.4949 -0.0042191939 -0.024434803 -2.58823e-05 0.011803104 -1961.4949 0 632600 -1961.4949 -1961.4949 -0.028382788 -0.040693666 -0.025660579 -0.018794118 -1961.4949 0 632700 -1961.4949 -1961.4949 0.00031039516 0.00059370956 0.00047321782 -0.0001357419 -1961.4949 0 632800 -1961.4949 -1961.4949 8.7565915e-06 -8.5924022e-06 -3.7631566e-05 7.2493742e-05 -1961.4949 0 632900 -1961.4949 -1961.4949 -8.6233024e-08 -1.633081e-07 -4.6537491e-09 -9.0737224e-08 -1961.4949 0 632907 -1961.4949 -1961.4949 1.7801768e-07 3.2843484e-07 5.4986557e-08 1.5063166e-07 -1961.4949 0 Loop time of 1.28264 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 = -1961.49433541 -1961.49485496 -1961.49485496 Force two-norm initial, final = 1.28645 3.29543e-10 Force max component initial, final = 1.22377 2.85981e-10 Final line search alpha, max atom move = 1 2.85981e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 79.55 Neigh | 0.089789 | 0.089789 | 0.089789 | 0.0 | 7.00 Comm | 0.047572 | 0.047572 | 0.047572 | 0.0 | 3.71 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.06 Other | | 0.124 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 632907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632907 -1961.708 -1961.708 -1298.2712 471.06252 -151.5324 -4214.3437 -1961.708 0 633000 -1961.7127 -1961.7127 -57.198254 -72.702947 -66.706964 -32.184852 -1961.7127 0 633100 -1961.7127 -1961.7127 -5.8644302 11.837307 -13.032526 -16.398072 -1961.7127 0 633200 -1961.7127 -1961.7127 -0.44060159 -0.49338264 0.26139353 -1.0898156 -1961.7127 0 633300 -1961.7127 -1961.7127 0.34786113 0.0570813 0.33675221 0.64974988 -1961.7127 0 633400 -1961.7127 -1961.7127 0.0068998349 0.09338622 -0.0200242 -0.052662515 -1961.7127 0 633500 -1961.7127 -1961.7127 0.0089983173 0.011784813 -0.00062715805 0.015837297 -1961.7127 0 633600 -1961.7127 -1961.7127 -0.001363746 -0.0011951226 -0.0013880375 -0.0015080779 -1961.7127 0 633700 -1961.7127 -1961.7127 -1.0245509e-06 -3.6822082e-06 -4.3175996e-07 1.0403155e-06 -1961.7127 0 633758 -1961.7127 -1961.7127 3.5201989e-07 5.064751e-07 -2.8592655e-08 5.7817722e-07 -1961.7127 0 Loop time of 1.57092 on 1 procs for 851 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.70796801 -1961.71269152 -1961.71269152 Force two-norm initial, final = 3.84793 6.747e-10 Force max component initial, final = 3.66961 5.03444e-10 Final line search alpha, max atom move = 1 5.03444e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1898 | 1.1898 | 1.1898 | 0.0 | 75.74 Neigh | 0.15108 | 0.15108 | 0.15108 | 0.0 | 9.62 Comm | 0.064911 | 0.064911 | 0.064911 | 0.0 | 4.13 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.164 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 136 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 : 633758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633758 -1962.0645 -1962.0645 -2166.8151 764.60542 -292.52985 -6972.5209 -1962.0645 0 633800 -1962.0769 -1962.0769 75.279263 119.88876 87.486275 18.462749 -1962.0769 0 633900 -1962.0776 -1962.0776 -8.127447 -5.1921041 -5.1969304 -13.993306 -1962.0776 0 634000 -1962.0776 -1962.0776 -1.4285411 0.55998332 11.092366 -15.937973 -1962.0776 0 634100 -1962.0776 -1962.0776 -0.26286986 -3.0351257 -1.2508957 3.4974117 -1962.0776 0 634200 -1962.0776 -1962.0776 -0.11142291 -0.065859926 -0.1614374 -0.10697141 -1962.0776 0 634300 -1962.0776 -1962.0776 -0.20270154 -0.27840639 -0.17884855 -0.15084969 -1962.0776 0 634328 -1962.0776 -1962.0776 -0.094802541 0.19896169 -0.44039836 -0.042970955 -1962.0776 0 Loop time of 0.977899 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 = -1962.06446306 -1962.07759124 -1962.07759124 Force two-norm initial, final = 6.36508 0.000453928 Force max component initial, final = 6.07064 0.000383374 Final line search alpha, max atom move = 1 0.000383374 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69293 | 0.69293 | 0.69293 | 0.0 | 70.86 Neigh | 0.16492 | 0.16492 | 0.16492 | 0.0 | 16.86 Comm | 0.038406 | 0.038406 | 0.038406 | 0.0 | 3.93 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.06 Other | | 0.08095 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 634328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634328 -1962.5674 -1962.5674 -3076.5634 861.35351 -441.26299 -9649.7807 -1962.5674 0 634400 -1962.5926 -1962.5926 -84.369632 -72.803254 -60.227042 -120.0786 -1962.5926 0 634500 -1962.5931 -1962.5931 17.204104 44.274291 -19.861901 27.199922 -1962.5931 0 634600 -1962.5931 -1962.5931 -0.87505769 -0.070477413 -1.96291 -0.59178562 -1962.5931 0 634700 -1962.5931 -1962.5931 -0.86253313 -1.1515069 -0.87279115 -0.56330131 -1962.5931 0 634800 -1962.5931 -1962.5931 0.28087193 0.40218626 0.29786924 0.14256028 -1962.5931 0 634885 -1962.5931 -1962.5931 -0.12192722 -0.15398341 -0.15957304 -0.052225204 -1962.5931 0 Loop time of 0.98949 on 1 procs for 557 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 = -1962.56742838 -1962.59310302 -1962.59310302 Force two-norm initial, final = 8.79584 0.000220844 Force max component initial, final = 8.40015 0.000138878 Final line search alpha, max atom move = 1 0.000138878 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69503 | 0.69503 | 0.69503 | 0.0 | 70.24 Neigh | 0.17156 | 0.17156 | 0.17156 | 0.0 | 17.34 Comm | 0.039032 | 0.039032 | 0.039032 | 0.0 | 3.94 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.06 Other | | 0.08319 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 156 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 : 634885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634885 -1963.2209 -1963.2209 -3896.6623 1081.1383 -550.23316 -12220.892 -1963.2209 0 634900 -1963.2557 -1963.2557 1194.2406 125.98393 -974.64241 4431.3803 -1963.2557 0 635000 -1963.2628 -1963.2628 -26.81261 41.140919 -15.28418 -106.29457 -1963.2628 0 635100 -1963.263 -1963.263 11.782341 -2.1256614 27.579732 9.8929525 -1963.263 0 635200 -1963.263 -1963.263 1.4944469 -1.3807243 1.8345877 4.0294775 -1963.263 0 635300 -1963.263 -1963.263 3.3288126 0.91940628 4.9866971 4.0803343 -1963.263 0 635400 -1963.263 -1963.263 2.5310482 1.1835114 2.3716228 4.0380104 -1963.263 0 635500 -1963.263 -1963.263 -0.16876819 -0.046553287 0.14261264 -0.60236392 -1963.263 0 635600 -1963.263 -1963.263 -0.63570622 -1.5033912 -0.9431337 0.53940626 -1963.263 0 635700 -1963.263 -1963.263 -0.032451257 0.086534793 -0.0037077597 -0.1801808 -1963.263 0 635800 -1963.263 -1963.263 -0.010736648 0.036963959 -0.060220126 -0.0089537767 -1963.263 0 635900 -1963.263 -1963.263 -0.0042197912 -0.0064279069 -0.0087757259 0.0025442592 -1963.263 0 636000 -1963.263 -1963.263 -2.2263461e-05 -0.00036198413 0.00032142437 -2.6230619e-05 -1963.263 0 636100 -1963.263 -1963.263 -1.6053521e-07 -7.5543797e-08 -1.9215799e-07 -2.1390384e-07 -1963.263 0 636200 -1963.263 -1963.263 -1.9297127e-07 -5.7339711e-07 -1.4862472e-07 1.4310803e-07 -1963.263 0 636223 -1963.263 -1963.263 -3.4242102e-08 -9.4452319e-08 1.0904205e-09 -9.3644088e-09 -1963.263 0 Loop time of 2.45482 on 1 procs for 1338 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 = -1963.22091598 -1963.26299213 -1963.26299213 Force two-norm initial, final = 11.1411 9.03492e-11 Force max component initial, final = 10.6357 8.21723e-11 Final line search alpha, max atom move = 1 8.21723e-11 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8711 | 1.8711 | 1.8711 | 0.0 | 76.22 Neigh | 0.24619 | 0.24619 | 0.24619 | 0.0 | 10.03 Comm | 0.092232 | 0.092232 | 0.092232 | 0.0 | 3.76 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.06 Other | | 0.2435 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 636223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636223 -1964.0276 -1964.0276 -4780.3485 1164.676 -764.41136 -14741.31 -1964.0276 0 636300 -1964.0884 -1964.0884 179.81411 368.1344 -64.424892 235.73283 -1964.0884 0 636400 -1964.0898 -1964.0898 38.174259 -26.635788 27.213313 113.94525 -1964.0898 0 636500 -1964.0898 -1964.0898 -1.447407 -10.096336 -14.603701 20.357816 -1964.0898 0 636600 -1964.0898 -1964.0898 -1.0958138 -2.8985886 2.7274739 -3.1163266 -1964.0898 0 636700 -1964.0898 -1964.0898 -0.45573365 -2.5171309 2.7234754 -1.5735455 -1964.0898 0 636800 -1964.0898 -1964.0898 1.0231609 0.26312045 0.95905069 1.8473115 -1964.0898 0 636900 -1964.0898 -1964.0898 -0.014123935 -0.0075692666 0.019848137 -0.054650675 -1964.0898 0 636939 -1964.0898 -1964.0898 3.0624173e-05 -0.00045285294 0.00068735645 -0.00014263099 -1964.0898 0 Loop time of 1.37366 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.02758397 -1964.08977755 -1964.08977755 Force two-norm initial, final = 13.4323 1.9724e-06 Force max component initial, final = 12.8252 5.97811e-07 Final line search alpha, max atom move = 1 5.97811e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93042 | 0.93042 | 0.93042 | 0.0 | 67.73 Neigh | 0.27172 | 0.27172 | 0.27172 | 0.0 | 19.78 Comm | 0.05488 | 0.05488 | 0.05488 | 0.0 | 4.00 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.05 Other | | 0.1158 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 246 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 : 636939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636939 -1964.987 -1964.987 -5502.7478 1195.8772 -807.71103 -16896.41 -1964.987 0 637000 -1965.0672 -1965.0672 -250.39481 -39.621344 -559.42376 -152.13933 -1965.0672 0 637100 -1965.0714 -1965.0714 90.627758 -33.831362 77.516898 228.19774 -1965.0714 0 637200 -1965.0714 -1965.0714 -12.458219 -5.643737 -21.79494 -9.9359807 -1965.0714 0 637300 -1965.0714 -1965.0714 -19.631924 -9.8029903 -32.826254 -16.266527 -1965.0714 0 637400 -1965.0714 -1965.0714 0.69035084 -4.1619646 1.8430904 4.3899267 -1965.0714 0 637500 -1965.0714 -1965.0714 0.0171619 -0.17794356 0.083142742 0.14628652 -1965.0714 0 637600 -1965.0714 -1965.0714 0.001152422 0.0078352284 0.0075161753 -0.011894138 -1965.0714 0 637700 -1965.0714 -1965.0714 7.5879973e-07 7.8494204e-07 7.2936163e-07 7.6209552e-07 -1965.0714 0 637742 -1965.0714 -1965.0714 2.5265436e-07 6.5338498e-08 5.6154701e-07 1.3107758e-07 -1965.0714 0 Loop time of 1.38651 on 1 procs for 803 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 = -1964.98703517 -1965.07143232 -1965.07143232 Force two-norm initial, final = 15.3953 5.80054e-10 Force max component initial, final = 14.6946 4.88182e-10 Final line search alpha, max atom move = 1 4.88182e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 72.13 Neigh | 0.21135 | 0.21135 | 0.21135 | 0.0 | 15.24 Comm | 0.054138 | 0.054138 | 0.054138 | 0.0 | 3.90 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.1199 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 637742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637742 -1966.0875 -1966.0875 -6136.6352 1176.2715 -783.30573 -18802.871 -1966.0875 0 637800 -1966.1892 -1966.1892 -76.609617 1314.0515 -1413.4852 -130.39511 -1966.1892 0 637900 -1966.193 -1966.193 -30.43742 22.388653 -26.353741 -87.347172 -1966.193 0 638000 -1966.1931 -1966.1931 -6.9000654 -17.326856 -0.47725752 -2.896083 -1966.1931 0 638100 -1966.1931 -1966.1931 -6.7279604 -14.457918 -8.7872936 3.0613309 -1966.1931 0 638200 -1966.1931 -1966.1931 0.59057389 0.79210505 0.12967321 0.8499434 -1966.1931 0 638300 -1966.1931 -1966.1931 0.6752635 1.6847029 0.18891326 0.15217436 -1966.1931 0 638400 -1966.1931 -1966.1931 0.27964622 0.096152052 0.28622342 0.45656319 -1966.1931 0 638500 -1966.1931 -1966.1931 0.13979354 0.47654356 0.55840252 -0.61556545 -1966.1931 0 638600 -1966.1931 -1966.1931 0.035140225 -0.0019731835 0.02812855 0.079265309 -1966.1931 0 638700 -1966.1931 -1966.1931 0.049115105 0.1495318 0.0082077065 -0.010394189 -1966.1931 0 638800 -1966.1931 -1966.1931 -0.00053666889 0.011027045 -0.009255828 -0.0033812236 -1966.1931 0 638900 -1966.1931 -1966.1931 0.00010279691 -0.00042351299 0.00061350053 0.00011840319 -1966.1931 0 639000 -1966.1931 -1966.1931 1.5160639e-06 5.574469e-06 1.206453e-05 -1.3090808e-05 -1966.1931 0 639025 -1966.1931 -1966.1931 -5.7472268e-06 -7.4073994e-06 -5.5297918e-06 -4.3044893e-06 -1966.1931 0 Loop time of 2.39192 on 1 procs for 1283 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 = -1966.08748665 -1966.19309427 -1966.19309427 Force two-norm initial, final = 17.1216 8.87272e-09 Force max component initial, final = 16.3455 6.43569e-09 Final line search alpha, max atom move = 1 6.43569e-09 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8096 | 1.8096 | 1.8096 | 0.0 | 75.66 Neigh | 0.26571 | 0.26571 | 0.26571 | 0.0 | 11.11 Comm | 0.0916 | 0.0916 | 0.0916 | 0.0 | 3.83 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.06 Other | | 0.2233 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 639025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639025 -1967.2981 -1967.2981 -6515.2667 1002.533 -774.71098 -19773.622 -1967.2981 0 639100 -1967.4166 -1967.4166 169.08763 697.57462 -27.480202 -162.83153 -1967.4166 0 639200 -1967.4188 -1967.4188 18.890751 30.317278 -49.071315 75.42629 -1967.4188 0 639300 -1967.4188 -1967.4188 0.5908044 3.6967169 7.2770872 -9.2013909 -1967.4188 0 639400 -1967.4188 -1967.4188 -9.9166984 14.312751 -22.257194 -21.805652 -1967.4188 0 639500 -1967.4188 -1967.4188 -0.071518358 -3.2443081 0.34680921 2.6829438 -1967.4188 0 639600 -1967.4188 -1967.4188 0.95344781 1.8011548 0.83920643 0.21998224 -1967.4188 0 639700 -1967.4188 -1967.4188 0.16422221 0.18603837 0.83001319 -0.52338494 -1967.4188 0 639800 -1967.4188 -1967.4188 0.12930124 0.23258044 0.51869817 -0.36337488 -1967.4188 0 639900 -1967.4188 -1967.4188 -0.083375995 -0.12626981 -0.061426188 -0.062431985 -1967.4188 0 640000 -1967.4188 -1967.4188 0.052983093 0.087075571 0.025350325 0.046523382 -1967.4188 0 640100 -1967.4188 -1967.4188 0.084674902 0.10778592 0.072546718 0.073692067 -1967.4188 0 640200 -1967.4188 -1967.4188 1.2328777e-07 3.4420247e-06 2.1939758e-06 -5.2661372e-06 -1967.4188 0 640300 -1967.4188 -1967.4188 8.0600487e-09 3.3789306e-08 2.8236023e-08 -3.7845183e-08 -1967.4188 0 640335 -1967.4188 -1967.4188 1.979387e-07 1.1269937e-07 1.0234978e-07 3.7876696e-07 -1967.4188 0 Loop time of 2.21649 on 1 procs for 1310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.29805762 -1967.41880106 -1967.41880106 Force two-norm initial, final = 18.0172 3.66957e-10 Force max component initial, final = 17.1812 3.29125e-10 Final line search alpha, max atom move = 1 3.29125e-10 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6623 | 1.6623 | 1.6623 | 0.0 | 75.00 Neigh | 0.26422 | 0.26422 | 0.26422 | 0.0 | 11.92 Comm | 0.085378 | 0.085378 | 0.085378 | 0.0 | 3.85 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.06 Other | | 0.203 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 248 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 : 640335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640335 -1968.5525 -1968.5525 -6717.9562 525.19986 -717.93425 -19961.134 -1968.5525 0 640400 -1968.6726 -1968.6726 758.04246 1045.3147 -9.7253242 1238.538 -1968.6726 0 640500 -1968.6764 -1968.6764 -30.992114 10.880387 -87.910776 -15.945955 -1968.6764 0 640600 -1968.6765 -1968.6765 -34.080769 -7.0356491 -63.565669 -31.640987 -1968.6765 0 640700 -1968.6765 -1968.6765 -28.643448 -28.21242 -50.567141 -7.1507823 -1968.6765 0 640800 -1968.6765 -1968.6765 -2.5639867 -3.2358204 -4.1417242 -0.31441554 -1968.6765 0 640900 -1968.6765 -1968.6765 0.2101613 0.36417331 -0.45665987 0.72297047 -1968.6765 0 641000 -1968.6765 -1968.6765 0.01230851 -0.16996932 -0.091180565 0.29807541 -1968.6765 0 641100 -1968.6765 -1968.6765 0.0080820836 0.01331504 -0.0046138923 0.015545103 -1968.6765 0 641200 -1968.6765 -1968.6765 0.0094174775 0.0029242577 0.013791658 0.011536517 -1968.6765 0 641300 -1968.6765 -1968.6765 -7.2975161e-06 -1.4366528e-05 -1.9415266e-05 1.1889245e-05 -1968.6765 0 641400 -1968.6765 -1968.6765 9.2283453e-06 1.0272507e-05 1.5944311e-05 1.468218e-06 -1968.6765 0 641490 -1968.6765 -1968.6765 2.4838495e-07 -3.5064943e-07 6.9770058e-07 3.9810369e-07 -1968.6765 0 Loop time of 2.00725 on 1 procs for 1155 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.55251378 -1968.67648219 -1968.67648219 Force two-norm initial, final = 18.1725 7.96277e-10 Force max component initial, final = 17.3356 6.05673e-10 Final line search alpha, max atom move = 1 6.05673e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 73.87 Neigh | 0.26258 | 0.26258 | 0.26258 | 0.0 | 13.08 Comm | 0.077625 | 0.077625 | 0.077625 | 0.0 | 3.87 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.06 Other | | 0.1828 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 250 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 : 641490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641490 -1969.7423 -1969.7423 -6102.8364 102.77716 -276.32106 -18134.965 -1969.7423 0 641500 -1969.8226 -1969.8226 -6208.7396 -13969.06 -2467.9934 -2189.1655 -1969.8226 0 641600 -1969.846 -1969.846 -699.58609 -962.10966 -1223.8478 87.199192 -1969.846 0 641700 -1969.847 -1969.847 -103.96055 -33.81299 -189.0859 -88.982748 -1969.847 0 641800 -1969.847 -1969.847 -4.7422296 -5.3114797 -9.1779273 0.26271833 -1969.847 0 641900 -1969.847 -1969.847 0.87850996 1.0315656 0.5537564 1.0502079 -1969.847 0 642000 -1969.847 -1969.847 0.7097737 0.2703775 -0.56592249 2.4248661 -1969.847 0 642100 -1969.847 -1969.847 -0.057382033 -0.10767553 -0.15561296 0.091142396 -1969.847 0 642200 -1969.847 -1969.847 -0.25084771 -0.34959422 -0.3401757 -0.062773195 -1969.847 0 642300 -1969.847 -1969.847 -9.2660647e-05 0.003297287 -0.00034324168 -0.0032320272 -1969.847 0 642363 -1969.847 -1969.847 0.0001161698 -5.1815486e-05 -0.00026690335 0.00066722822 -1969.847 0 Loop time of 1.52696 on 1 procs for 873 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 = -1969.74226817 -1969.84701635 -1969.84701635 Force two-norm initial, final = 16.522 6.46594e-07 Force max component initial, final = 15.742 5.79232e-07 Final line search alpha, max atom move = 1 5.79232e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1016 | 1.1016 | 1.1016 | 0.0 | 72.14 Neigh | 0.23422 | 0.23422 | 0.23422 | 0.0 | 15.34 Comm | 0.059378 | 0.059378 | 0.059378 | 0.0 | 3.89 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.06 Other | | 0.1307 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 220 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 : 642363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642363 -1970.7028 -1970.7028 -4821.0961 -533.62375 244.40094 -14174.066 -1970.7028 0 642400 -1970.7624 -1970.7624 -880.54564 -150.12896 -773.74415 -1717.7638 -1970.7624 0 642500 -1970.7663 -1970.7663 -38.080637 -107.64591 27.988079 -34.58408 -1970.7663 0 642600 -1970.7664 -1970.7664 -4.8464193 8.9738781 -13.511277 -10.001858 -1970.7664 0 642700 -1970.7664 -1970.7664 -3.4977119 9.7519439 -10.052277 -10.192802 -1970.7664 0 642800 -1970.7664 -1970.7664 1.9129022 2.4797828 1.2910219 1.9679019 -1970.7664 0 642900 -1970.7664 -1970.7664 -0.72653949 -0.57130221 -0.70197398 -0.90634229 -1970.7664 0 643000 -1970.7664 -1970.7664 0.03652889 -0.10679185 0.058068046 0.15831048 -1970.7664 0 643100 -1970.7664 -1970.7664 -0.047092072 -0.058851527 -0.056163773 -0.026260916 -1970.7664 0 643200 -1970.7664 -1970.7664 -0.00058652255 0.0037775978 0.0021324131 -0.0076695785 -1970.7664 0 643300 -1970.7664 -1970.7664 0.00065363813 0.00045842427 0.00055538078 0.00094710934 -1970.7664 0 643400 -1970.7664 -1970.7664 -1.1200898e-06 1.2673052e-06 3.6726762e-07 -4.9948423e-06 -1970.7664 0 643500 -1970.7664 -1970.7664 1.3289542e-06 9.9418842e-07 2.1567251e-06 8.3594902e-07 -1970.7664 0 643529 -1970.7664 -1970.7664 -4.53509e-08 -1.7741139e-07 3.1279743e-10 4.1045896e-08 -1970.7664 0 Loop time of 2.12454 on 1 procs for 1166 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 = -1970.70278016 -1970.76640409 -1970.76640409 Force two-norm initial, final = 12.9348 1.66434e-10 Force max component initial, final = 12.2984 1.53872e-10 Final line search alpha, max atom move = 1 1.53872e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6497 | 1.6497 | 1.6497 | 0.0 | 77.65 Neigh | 0.18779 | 0.18779 | 0.18779 | 0.0 | 8.84 Comm | 0.092649 | 0.092649 | 0.092649 | 0.0 | 4.36 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.06 Other | | 0.1929 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 643529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643529 -1971.2452 -1971.2452 -2763.3213 -1317.1237 854.6033 -7827.4435 -1971.2452 0 643600 -1971.2636 -1971.2636 -43.173038 -26.744868 -34.899715 -67.874532 -1971.2636 0 643700 -1971.264 -1971.264 -7.9116572 -5.7863648 -11.705981 -6.2426261 -1971.264 0 643800 -1971.264 -1971.264 1.1392477 2.2850047 1.3156007 -0.1828624 -1971.264 0 643900 -1971.264 -1971.264 0.61541104 0.6096238 0.63225982 0.60434951 -1971.264 0 644000 -1971.264 -1971.264 -0.042032983 -0.063389354 0.019315486 -0.082025082 -1971.264 0 644100 -1971.264 -1971.264 -0.0075148794 0.0072275579 -0.037166053 0.0073938566 -1971.264 0 644200 -1971.264 -1971.264 0.00090755517 0.00090653219 0.00091191375 0.00090421958 -1971.264 0 644300 -1971.264 -1971.264 3.1849261e-06 1.6205964e-06 3.8152351e-06 4.1189469e-06 -1971.264 0 644309 -1971.264 -1971.264 3.4616175e-08 5.5146834e-08 5.9163142e-08 -1.0461451e-08 -1971.264 0 Loop time of 1.48491 on 1 procs for 780 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 = -1971.24523526 -1971.26398341 -1971.26398341 Force two-norm initial, final = 7.26649 1.2367e-10 Force max component initial, final = 6.78948 5.13072e-11 Final line search alpha, max atom move = 1 5.13072e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 72.61 Neigh | 0.21251 | 0.21251 | 0.21251 | 0.0 | 14.31 Comm | 0.056905 | 0.056905 | 0.056905 | 0.0 | 3.83 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.06 Other | | 0.1362 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 644309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644309 -1971.2491 -1971.2491 -4.2498433 -1971.075 1663.7834 294.5421 -1971.2491 0 644400 -1971.2493 -1971.2493 5.835287 -2.4778673 -11.324365 31.308093 -1971.2493 0 644500 -1971.2493 -1971.2493 -0.17592011 0.28350951 0.073696595 -0.88496643 -1971.2493 0 644600 -1971.2493 -1971.2493 0.037281776 0.042888024 0.029906129 0.039051175 -1971.2493 0 644700 -1971.2493 -1971.2493 -0.0012364969 0.0021119527 -0.004592795 -0.0012286484 -1971.2493 0 644800 -1971.2493 -1971.2493 -2.9831147e-07 -3.0077601e-07 -2.9068937e-07 -3.0346904e-07 -1971.2493 0 644838 -1971.2493 -1971.2493 -7.4975492e-08 -9.16872e-08 -5.4912884e-08 -7.8326391e-08 -1971.2493 0 Loop time of 0.839663 on 1 procs for 529 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 = -1971.24911518 -1971.24926895 -1971.24926895 Force two-norm initial, final = 2.25329 1.22175e-10 Force max component initial, final = 1.7094 7.95218e-11 Final line search alpha, max atom move = 1 7.95218e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68223 | 0.68223 | 0.68223 | 0.0 | 81.25 Neigh | 0.046181 | 0.046181 | 0.046181 | 0.0 | 5.50 Comm | 0.030171 | 0.030171 | 0.030171 | 0.0 | 3.59 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.06 Other | | 0.08043 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644838 -1970.7477 -1970.7477 2696.3529 -2581.1156 2452.2839 8217.8904 -1970.7477 0 644900 -1970.7666 -1970.7666 37.073598 -17.34384 63.053732 65.510903 -1970.7666 0 645000 -1970.767 -1970.767 -9.1616371 -53.406299 31.728458 -5.8070705 -1970.767 0 645100 -1970.767 -1970.767 -35.767502 -74.217562 -12.499764 -20.585179 -1970.767 0 645200 -1970.767 -1970.767 -2.5241784 -2.4515033 -1.8568802 -3.2641517 -1970.767 0 645300 -1970.767 -1970.767 0.0047070864 0.0075242972 -0.0052286619 0.011825624 -1970.767 0 645400 -1970.767 -1970.767 0.00051337944 0.00096382162 0.0004286714 0.00014764531 -1970.767 0 645439 -1970.767 -1970.767 -1.5928004e-05 1.9372077e-06 2.3024646e-07 -4.9951466e-05 -1970.767 0 Loop time of 1.01406 on 1 procs for 601 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 = -1970.74766006 -1970.76703712 -1970.76703712 Force two-norm initial, final = 8.11258 1.18273e-07 Force max component initial, final = 7.12692 4.33178e-08 Final line search alpha, max atom move = 1 4.33178e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75426 | 0.75426 | 0.75426 | 0.0 | 74.38 Neigh | 0.13209 | 0.13209 | 0.13209 | 0.0 | 13.03 Comm | 0.038634 | 0.038634 | 0.038634 | 0.0 | 3.81 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.06 Other | | 0.08834 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 645439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645439 -1969.9092 -1969.9092 4847.8546 -2675.2012 2900.0791 14318.686 -1969.9092 0 645500 -1969.9626 -1969.9626 6.0627589 -27.259687 349.75553 -304.30757 -1969.9626 0 645600 -1969.9638 -1969.9638 -84.284192 -93.952075 -71.593849 -87.306653 -1969.9638 0 645700 -1969.9638 -1969.9638 3.1724428 -14.216572 7.6520362 16.081864 -1969.9638 0 645800 -1969.9638 -1969.9638 0.41552708 -1.1178951 -1.073765 3.4382414 -1969.9638 0 645900 -1969.9638 -1969.9638 0.074473076 0.23474451 -0.4535623 0.44223702 -1969.9638 0 646000 -1969.9638 -1969.9638 0.011826394 -0.02232068 -0.016479625 0.074279488 -1969.9638 0 646100 -1969.9638 -1969.9638 0.00092294011 0.00085354749 0.00068086144 0.0012344114 -1969.9638 0 646200 -1969.9638 -1969.9638 -2.4059948e-06 -3.2215864e-06 -2.0848097e-06 -1.9115884e-06 -1969.9638 0 Loop time of 1.28737 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 = -1969.90921709 -1969.96383764 -1969.96383764 Force two-norm initial, final = 13.4894 9.90878e-09 Force max component initial, final = 12.4198 2.79561e-09 Final line search alpha, max atom move = 1 2.79561e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94705 | 0.94705 | 0.94705 | 0.0 | 73.56 Neigh | 0.17824 | 0.17824 | 0.17824 | 0.0 | 13.85 Comm | 0.050065 | 0.050065 | 0.050065 | 0.0 | 3.89 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.1111 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 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 : 646200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646200 -1968.9336 -1968.9336 5833.3053 -2778.2582 2963.1023 17315.072 -1968.9336 0 646300 -1969.0109 -1969.0109 -220.97373 -407.28901 -0.65919317 -254.97299 -1969.0109 0 646400 -1969.0111 -1969.0111 -20.715999 -20.432518 -32.625902 -9.0895752 -1969.0111 0 646500 -1969.0111 -1969.0111 2.426344 2.944796 2.2056686 2.1285672 -1969.0111 0 646600 -1969.0111 -1969.0111 -4.5258842 -7.0435246 -0.0081723878 -6.5259556 -1969.0111 0 646700 -1969.0111 -1969.0111 1.1095388 1.4361952 1.0140507 0.87837052 -1969.0111 0 646800 -1969.0111 -1969.0111 0.0075953146 -0.020440895 0.029890394 0.013336445 -1969.0111 0 646900 -1969.0111 -1969.0111 3.8206511e-05 8.2409803e-05 0.00011092445 -7.8714724e-05 -1969.0111 0 647000 -1969.0111 -1969.0111 8.9890744e-08 1.235638e-07 2.8714188e-08 1.1739424e-07 -1969.0111 0 647040 -1969.0111 -1969.0111 -8.383049e-08 -2.8747607e-08 -1.9716437e-08 -2.0302743e-07 -1969.0111 0 Loop time of 1.43206 on 1 procs for 840 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 = -1968.93360912 -1969.01107471 -1969.01107471 Force two-norm initial, final = 16.1686 1.8201e-10 Force max component initial, final = 15.0231 1.76141e-10 Final line search alpha, max atom move = 1 1.76141e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 74.27 Neigh | 0.18603 | 0.18603 | 0.18603 | 0.0 | 12.99 Comm | 0.054774 | 0.054774 | 0.054774 | 0.0 | 3.82 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.1266 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 647040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647040 -1967.9601 -1967.9601 6055.6694 -2575.7575 2781.1661 17961.6 -1967.9601 0 647100 -1968.0399 -1968.0399 420.96668 -248.72206 872.557 639.0651 -1968.0399 0 647200 -1968.0415 -1968.0415 -31.697217 -31.772048 -5.4603451 -57.859258 -1968.0415 0 647300 -1968.0417 -1968.0417 -19.833384 -19.983127 -26.983656 -12.53337 -1968.0417 0 647400 -1968.0417 -1968.0417 8.4066461 17.183767 -10.586043 18.622215 -1968.0417 0 647500 -1968.0417 -1968.0417 0.32415345 0.083794628 0.17121412 0.7174516 -1968.0417 0 647600 -1968.0417 -1968.0417 0.16378483 0.27266557 0.10942425 0.10926466 -1968.0417 0 647700 -1968.0417 -1968.0417 -0.0069458119 -0.0038505315 -0.0078718826 -0.0091150215 -1968.0417 0 647767 -1968.0417 -1968.0417 0.0014239718 0.0023278049 0.00059948647 0.0013446239 -1968.0417 0 Loop time of 1.30705 on 1 procs for 727 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 = -1967.96013553 -1968.0417342 -1968.0417342 Force two-norm initial, final = 16.685 2.68199e-06 Force max component initial, final = 15.5894 2.02136e-06 Final line search alpha, max atom move = 1 2.02136e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91248 | 0.91248 | 0.91248 | 0.0 | 69.81 Neigh | 0.23477 | 0.23477 | 0.23477 | 0.0 | 17.96 Comm | 0.051039 | 0.051039 | 0.051039 | 0.0 | 3.90 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.1079 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 Neighbor list builds = 238 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 : 647767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647767 -1967.0735 -1967.0735 5666.1862 -2348.2878 2419.3893 16927.457 -1967.0735 0 647800 -1967.1406 -1967.1406 -163.45699 12.239669 -236.9809 -265.62973 -1967.1406 0 647900 -1967.1443 -1967.1443 -83.262142 -167.53817 384.13428 -466.38253 -1967.1443 0 648000 -1967.1446 -1967.1446 -5.1652148 -13.383657 19.171515 -21.283503 -1967.1446 0 648100 -1967.1446 -1967.1446 5.6354995 7.3803929 5.2391228 4.286983 -1967.1446 0 648200 -1967.1446 -1967.1446 -17.583992 -27.749485 -21.472618 -3.5298721 -1967.1446 0 648300 -1967.1446 -1967.1446 -0.16276393 0.58336956 -0.71987725 -0.35178409 -1967.1446 0 648400 -1967.1446 -1967.1446 -0.038862513 0.24699936 -0.22921993 -0.13436697 -1967.1446 0 648500 -1967.1446 -1967.1446 0.0068528178 0.008824463 0.017599005 -0.0058650151 -1967.1446 0 648600 -1967.1446 -1967.1446 0.00056426663 6.47706e-05 -0.00037371942 0.0020017487 -1967.1446 0 648700 -1967.1446 -1967.1446 1.4408621e-06 3.0288179e-06 -1.1603968e-06 2.4541653e-06 -1967.1446 0 648789 -1967.1446 -1967.1446 -3.4277839e-07 -2.1455739e-07 -5.7146117e-07 -2.423166e-07 -1967.1446 0 Loop time of 1.79585 on 1 procs for 1022 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 = -1967.07346372 -1967.14462704 -1967.14462704 Force two-norm initial, final = 15.6763 5.79813e-10 Force max component initial, final = 14.6973 4.96321e-10 Final line search alpha, max atom move = 1 4.96321e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3431 | 1.3431 | 1.3431 | 0.0 | 74.79 Neigh | 0.21401 | 0.21401 | 0.21401 | 0.0 | 11.92 Comm | 0.068218 | 0.068218 | 0.068218 | 0.0 | 3.80 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.06 Other | | 0.1692 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 648789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648789 -1966.3129 -1966.3129 4904.2436 -2010.3202 2026.8146 14696.236 -1966.3129 0 648800 -1966.3565 -1966.3565 -637.29049 -402.01237 -993.40107 -516.45802 -1966.3565 0 648900 -1966.3668 -1966.3668 9.4279543 3.1710457 -0.9965579 26.109375 -1966.3668 0 649000 -1966.3669 -1966.3669 -18.88939 -31.674791 -12.579836 -12.413543 -1966.3669 0 649100 -1966.3669 -1966.3669 -0.27350363 -0.21004215 -0.80888038 0.19841165 -1966.3669 0 649200 -1966.3669 -1966.3669 -0.0015895021 0.15695514 -0.2982067 0.13648305 -1966.3669 0 649300 -1966.3669 -1966.3669 0.0013010644 -0.004747429 -0.0018417241 0.010492346 -1966.3669 0 649400 -1966.3669 -1966.3669 3.0758201e-06 4.6812641e-06 -1.424226e-05 1.8788456e-05 -1966.3669 0 649500 -1966.3669 -1966.3669 -1.8289494e-08 -1.9751097e-07 -6.2713772e-07 7.6978021e-07 -1966.3669 0 649598 -1966.3669 -1966.3669 -2.0578507e-07 5.3886374e-08 -4.9677933e-07 -1.7446226e-07 -1966.3669 0 Loop time of 1.48835 on 1 procs for 809 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 = -1966.31288035 -1966.36693233 -1966.36693233 Force two-norm initial, final = 13.5971 4.63154e-10 Force max component initial, final = 12.7645 4.31601e-10 Final line search alpha, max atom move = 1 4.31601e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 75.04 Neigh | 0.17522 | 0.17522 | 0.17522 | 0.0 | 11.77 Comm | 0.056221 | 0.056221 | 0.056221 | 0.0 | 3.78 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.06 Other | | 0.1389 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 172 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 : 649598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649598 -1965.698 -1965.698 4004.3533 -1593.8917 1603.4677 12003.484 -1965.698 0 649600 -1965.7005 -1965.7005 445.70795 2094.2591 1400.6058 -2157.741 -1965.7005 0 649700 -1965.7341 -1965.7341 -108.40436 344.67038 -78.648385 -591.23508 -1965.7341 0 649800 -1965.7342 -1965.7342 27.649472 -2.7690933 18.599101 67.118407 -1965.7342 0 649900 -1965.7342 -1965.7342 -2.1177747 5.1889801 -1.4279733 -10.114331 -1965.7342 0 650000 -1965.7342 -1965.7342 -1.9438068 -3.1667143 -3.4877566 0.82305045 -1965.7342 0 650100 -1965.7342 -1965.7342 -0.059878982 0.077489394 0.27591433 -0.53304067 -1965.7342 0 650200 -1965.7342 -1965.7342 -0.0020648811 -0.0096688776 0.0031417168 0.00033251744 -1965.7342 0 650300 -1965.7342 -1965.7342 -0.00061460024 -0.00056698982 -0.00036833554 -0.00090847536 -1965.7342 0 650388 -1965.7342 -1965.7342 -8.5451396e-08 -5.4876102e-07 1.1622125e-07 1.7618558e-07 -1965.7342 0 Loop time of 1.53653 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.69796036 -1965.73417883 -1965.73417883 Force two-norm initial, final = 11.0901 9.77666e-10 Force max component initial, final = 10.429 4.76929e-10 Final line search alpha, max atom move = 1 4.76929e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1323 | 1.1323 | 1.1323 | 0.0 | 73.69 Neigh | 0.19512 | 0.19512 | 0.19512 | 0.0 | 12.70 Comm | 0.059315 | 0.059315 | 0.059315 | 0.0 | 3.86 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.06 Other | | 0.1487 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60029 ave 60029 max 60029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60029 Ave neighs/atom = 517.491 Neighbor list builds = 168 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 : 650388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650388 -1965.2351 -1965.2351 2997.2244 -1233.7928 1173.9183 9051.5478 -1965.2351 0 650400 -1965.2518 -1965.2518 -157.06205 -627.61483 92.80242 63.626257 -1965.2518 0 650500 -1965.2558 -1965.2558 36.33408 75.480849 33.94584 -0.42444944 -1965.2558 0 650600 -1965.2559 -1965.2559 -11.103745 -6.4835348 -34.229119 7.4014189 -1965.2559 0 650700 -1965.2559 -1965.2559 -2.9789037 -3.7003531 -0.4832282 -4.7531298 -1965.2559 0 650800 -1965.2559 -1965.2559 2.223614 0.38992119 3.7633188 2.517602 -1965.2559 0 650900 -1965.2559 -1965.2559 0.42790739 0.86298065 0.13579668 0.28494483 -1965.2559 0 651000 -1965.2559 -1965.2559 0.061125481 0.17612884 -0.054114016 0.061361617 -1965.2559 0 651100 -1965.2559 -1965.2559 -0.0086145469 -0.10963738 0.086616758 -0.0028230209 -1965.2559 0 651115 -1965.2559 -1965.2559 0.10366438 0.12715565 0.36050917 -0.17667167 -1965.2559 0 Loop time of 1.72969 on 1 procs for 727 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 = -1965.23507028 -1965.25592571 -1965.25592571 Force two-norm initial, final = 8.35975 0.000367144 Force max component initial, final = 7.86637 0.000313363 Final line search alpha, max atom move = 1 0.000313363 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.344 | 1.344 | 1.344 | 0.0 | 77.70 Neigh | 0.17378 | 0.17378 | 0.17378 | 0.0 | 10.05 Comm | 0.072956 | 0.072956 | 0.072956 | 0.0 | 4.22 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.05 Other | | 0.138 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 651115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651115 -1964.928 -1964.928 1930.1343 -943.09711 751.17224 5982.3277 -1964.928 0 651200 -1964.937 -1964.937 -246.95653 -216.73221 -82.42844 -441.70894 -1964.937 0 651300 -1964.9372 -1964.9372 -4.6529012 -5.3508222 -2.3943629 -6.2135185 -1964.9372 0 651400 -1964.9372 -1964.9372 -2.3104402 -0.35781824 -2.7547177 -3.8187847 -1964.9372 0 651500 -1964.9372 -1964.9372 -0.24717571 -0.35764336 0.372865 -0.75674876 -1964.9372 0 651600 -1964.9372 -1964.9372 -0.19834442 -0.20604863 -0.55932913 0.17034448 -1964.9372 0 651700 -1964.9372 -1964.9372 -0.081827524 -0.20624324 -0.048487332 0.0092480055 -1964.9372 0 651800 -1964.9372 -1964.9372 -0.32026773 -0.2537083 -0.32663499 -0.3804599 -1964.9372 0 651900 -1964.9372 -1964.9372 -0.0017762262 0.0046928742 -0.0024105738 -0.0076109789 -1964.9372 0 652000 -1964.9372 -1964.9372 -0.00011412122 -0.00012566593 -0.00010703852 -0.00010965922 -1964.9372 0 652100 -1964.9372 -1964.9372 -1.4190936e-05 -4.2329618e-05 1.1452992e-05 -1.1696181e-05 -1964.9372 0 652174 -1964.9372 -1964.9372 -4.7728656e-08 -1.0850558e-07 -9.6136321e-08 6.1455932e-08 -1964.9372 0 Loop time of 2.37327 on 1 procs for 1059 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 = -1964.92795095 -1964.93718999 -1964.93718999 Force two-norm initial, final = 5.53813 2.71492e-10 Force max component initial, final = 5.20009 9.43324e-11 Final line search alpha, max atom move = 1 9.43324e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9077 | 1.9077 | 1.9077 | 0.0 | 80.38 Neigh | 0.17421 | 0.17421 | 0.17421 | 0.0 | 7.34 Comm | 0.069096 | 0.069096 | 0.069096 | 0.0 | 2.91 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.05 Other | | 0.2209 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 113 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 : 652174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652174 -1964.7765 -1964.7765 1017.6267 -355.26614 373.78923 3034.357 -1964.7765 0 652200 -1964.7786 -1964.7786 -575.39706 -436.2707 -650.27021 -639.65029 -1964.7786 0 652300 -1964.7789 -1964.7789 0.22824007 -3.8900683 1.3901516 3.1846369 -1964.7789 0 652400 -1964.7789 -1964.7789 1.9911344 -1.2060958 1.0813949 6.098104 -1964.7789 0 652500 -1964.7789 -1964.7789 0.46307785 -0.27883759 0.32642937 1.3416418 -1964.7789 0 652600 -1964.7789 -1964.7789 0.05970366 0.11041364 0.0583279 0.010369443 -1964.7789 0 652700 -1964.7789 -1964.7789 0.054432753 -0.016428832 -0.21024941 0.38997651 -1964.7789 0 652800 -1964.7789 -1964.7789 0.005910278 -0.048310244 0.039735943 0.026305135 -1964.7789 0 652900 -1964.7789 -1964.7789 0.0047681574 0.10426526 -0.040169523 -0.04979127 -1964.7789 0 652956 -1964.7789 -1964.7789 2.764089e-05 0.00015359289 0.00020899465 -0.00027966487 -1964.7789 0 Loop time of 2.38503 on 1 procs for 782 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 = -1964.77648221 -1964.77885998 -1964.77885998 Force two-norm initial, final = 2.78914 1.0412e-06 Force max component initial, final = 2.63795 2.43129e-07 Final line search alpha, max atom move = 1 2.43129e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8761 | 1.8761 | 1.8761 | 0.0 | 78.66 Neigh | 0.15799 | 0.15799 | 0.15799 | 0.0 | 6.62 Comm | 0.075865 | 0.075865 | 0.075865 | 0.0 | 3.18 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.04 Other | | 0.2739 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 652956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652956 -1964.7808 -1964.7808 -41.072402 -42.463551 -15.72872 -65.024936 -1964.7808 0 653000 -1964.7808 -1964.7808 -0.33203632 -0.71818142 -3.4982323 3.2203048 -1964.7808 0 653100 -1964.7808 -1964.7808 -0.35771352 0.669883 -1.5933996 -0.14962393 -1964.7808 0 653200 -1964.7808 -1964.7808 0.083423459 0.22318055 0.0017862989 0.025303523 -1964.7808 0 653300 -1964.7808 -1964.7808 -0.001518384 -0.0025830716 0.00085024609 -0.0028223265 -1964.7808 0 653400 -1964.7808 -1964.7808 4.8029364e-08 5.2820419e-08 2.6244646e-08 6.5023028e-08 -1964.7808 0 653446 -1964.7808 -1964.7808 3.9872813e-08 5.1168666e-08 4.738474e-08 2.1065032e-08 -1964.7808 0 Loop time of 1.31963 on 1 procs for 490 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 = -1964.78075896 -1964.78075929 -1964.78075929 Force two-norm initial, final = 0.0690307 7.94613e-11 Force max component initial, final = 0.0565342 4.44872e-11 Final line search alpha, max atom move = 1 4.44872e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1447 | 1.1447 | 1.1447 | 0.0 | 86.74 Neigh | 0.01623 | 0.01623 | 0.01623 | 0.0 | 1.23 Comm | 0.028639 | 0.028639 | 0.028639 | 0.0 | 2.17 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.04 Other | | 0.1294 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653446 -1964.9405 -1964.9405 -1000.8026 497.03789 -393.28469 -3106.161 -1964.9405 0 653500 -1964.9428 -1964.9428 2.0115336 -93.119624 31.151722 68.002503 -1964.9428 0 653600 -1964.9429 -1964.9429 -4.6803498 -4.6086782 -4.4521589 -4.9802122 -1964.9429 0 653700 -1964.9429 -1964.9429 0.92410772 0.51502006 1.1286044 1.1286987 -1964.9429 0 653800 -1964.9429 -1964.9429 0.10831833 0.010209776 0.23494951 0.079795691 -1964.9429 0 653900 -1964.9429 -1964.9429 -0.011340534 -0.012526493 -0.0069691174 -0.014525992 -1964.9429 0 654000 -1964.9429 -1964.9429 -0.0031005097 -0.0050379433 -0.0026443468 -0.0016192388 -1964.9429 0 654042 -1964.9429 -1964.9429 -3.9791893e-05 6.4352269e-05 -0.0003367183 0.00015299035 -1964.9429 0 Loop time of 1.62758 on 1 procs for 596 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 = -1964.94054653 -1964.9429234 -1964.9429234 Force two-norm initial, final = 2.8612 3.41397e-07 Force max component initial, final = 2.70056 2.9273e-07 Final line search alpha, max atom move = 1 2.9273e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1577 | 1.1577 | 1.1577 | 0.0 | 71.13 Neigh | 0.2554 | 0.2554 | 0.2554 | 0.0 | 15.69 Comm | 0.054785 | 0.054785 | 0.054785 | 0.0 | 3.37 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.04 Other | | 0.1589 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654042 -1965.256 -1965.256 -1838.6328 906.89216 -720.0607 -5702.73 -1965.256 0 654100 -1965.2647 -1965.2647 13.548116 39.845501 33.787742 -32.988895 -1965.2647 0 654200 -1965.2649 -1965.2649 16.760766 46.457993 33.01694 -29.192635 -1965.2649 0 654300 -1965.2649 -1965.2649 -6.6848878 -6.1183651 -19.271731 5.3354326 -1965.2649 0 654400 -1965.265 -1965.265 -5.6576452 -3.8743262 -4.0256167 -9.0729927 -1965.265 0 654500 -1965.265 -1965.265 -0.024456354 0.037026447 -0.12779103 0.017395517 -1965.265 0 654600 -1965.265 -1965.265 -0.00048782524 0.0032427083 -0.0041799995 -0.00052618455 -1965.265 0 654700 -1965.265 -1965.265 -2.8878613e-06 -2.9241882e-06 -2.4274019e-06 -3.3119936e-06 -1965.265 0 654800 -1965.265 -1965.265 -1.3276995e-08 -1.3214493e-07 -2.1330473e-07 3.0561867e-07 -1965.265 0 654870 -1965.265 -1965.265 -5.478785e-08 -8.3248439e-08 -7.4978125e-08 -6.1369866e-09 -1965.265 0 Loop time of 1.81429 on 1 procs for 828 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 = -1965.25599366 -1965.26495044 -1965.26495044 Force two-norm initial, final = 5.27878 1.02123e-10 Force max component initial, final = 4.95771 7.23612e-11 Final line search alpha, max atom move = 1 7.23612e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2768 | 1.2768 | 1.2768 | 0.0 | 70.38 Neigh | 0.28516 | 0.28516 | 0.28516 | 0.0 | 15.72 Comm | 0.072403 | 0.072403 | 0.072403 | 0.0 | 3.99 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.05 Other | | 0.1788 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 Neighbor list builds = 184 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 : 654870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654870 -1965.7256 -1965.7256 -2781.6714 1125.1192 -1071.7368 -8398.3965 -1965.7256 0 654900 -1965.7435 -1965.7435 -11.085564 232.57111 2.9111305 -268.73893 -1965.7435 0 655000 -1965.7453 -1965.7453 3.6294332 -3.1906936 12.25252 1.8264728 -1965.7453 0 655100 -1965.7453 -1965.7453 -11.078809 -20.36207 -11.47737 -1.3969854 -1965.7453 0 655200 -1965.7453 -1965.7453 -6.5497002 -11.069472 -6.0119658 -2.5676626 -1965.7453 0 655300 -1965.7453 -1965.7453 0.033595928 -0.12054019 0.075111785 0.14621619 -1965.7453 0 655400 -1965.7453 -1965.7453 0.018077169 0.013115497 0.017551605 0.023564404 -1965.7453 0 655413 -1965.7453 -1965.7453 -0.0019517443 -0.028791303 0.014243628 0.0086924419 -1965.7453 0 Loop time of 1.65653 on 1 procs for 543 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 = -1965.7255558 -1965.74532245 -1965.74532245 Force two-norm initial, final = 7.74984 3.22584e-05 Force max component initial, final = 7.30022 2.50207e-05 Final line search alpha, max atom move = 1 2.50207e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 68.87 Neigh | 0.3422 | 0.3422 | 0.3422 | 0.0 | 20.66 Comm | 0.054641 | 0.054641 | 0.054641 | 0.0 | 3.30 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.04 Other | | 0.1181 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 Neighbor list builds = 230 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 : 655413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655413 -1966.3471 -1966.3471 -3613.4656 1365.7159 -1386.3262 -10819.786 -1966.3471 0 655500 -1966.3801 -1966.3801 45.159482 -13.403404 467.48004 -318.59819 -1966.3801 0 655600 -1966.3808 -1966.3808 -32.332609 -11.352466 -23.42819 -62.217171 -1966.3808 0 655700 -1966.3809 -1966.3809 -3.1237385 -9.0929337 4.0187064 -4.2969883 -1966.3809 0 655800 -1966.3809 -1966.3809 -0.42257483 -4.8672141 2.0036567 1.5958329 -1966.3809 0 655900 -1966.3809 -1966.3809 0.74244985 1.5931805 -0.81158094 1.44575 -1966.3809 0 656000 -1966.3809 -1966.3809 -0.44789858 -0.13078911 -0.59766433 -0.61524232 -1966.3809 0 656100 -1966.3809 -1966.3809 -0.17622132 -0.15493925 -0.25063456 -0.12309015 -1966.3809 0 656200 -1966.3809 -1966.3809 -0.0011251191 0.0044021125 -0.0063628413 -0.0014146285 -1966.3809 0 656300 -1966.3809 -1966.3809 1.3692168e-06 4.2550973e-07 2.3753043e-06 1.3068363e-06 -1966.3809 0 656400 -1966.3809 -1966.3809 4.8812248e-08 1.8892675e-07 -5.4477499e-08 1.1987492e-08 -1966.3809 0 656452 -1966.3809 -1966.3809 -2.6415891e-08 -1.0422596e-07 1.2287259e-08 1.2691024e-08 -1966.3809 0 Loop time of 3.46891 on 1 procs for 1039 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 = -1966.34709054 -1966.38085449 -1966.38085449 Force two-norm initial, final = 9.98257 1.17492e-10 Force max component initial, final = 9.40307 9.05512e-11 Final line search alpha, max atom move = 1 9.05512e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5834 | 2.5834 | 2.5834 | 0.0 | 74.47 Neigh | 0.32254 | 0.32254 | 0.32254 | 0.0 | 9.30 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 3.69 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.03 Other | | 0.4333 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 656452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656452 -1967.1113 -1967.1113 -4313.794 1765.6672 -1698.6619 -13008.387 -1967.1113 0 656500 -1967.1586 -1967.1586 853.28813 432.40403 875.19221 1252.2681 -1967.1586 0 656600 -1967.1609 -1967.1609 26.164957 72.750918 36.489635 -30.745682 -1967.1609 0 656700 -1967.1609 -1967.1609 -14.05494 11.043382 -1.2820565 -51.926145 -1967.1609 0 656800 -1967.1609 -1967.1609 -2.8213403 -3.3166254 -3.3521723 -1.7952232 -1967.1609 0 656900 -1967.1609 -1967.1609 -0.037103481 -1.737169 -0.32128122 1.9471398 -1967.1609 0 657000 -1967.1609 -1967.1609 -0.0017951958 0.05379693 -0.00068988231 -0.058492635 -1967.1609 0 657100 -1967.1609 -1967.1609 0.00051322138 -0.0070256832 0.0014127032 0.0071526441 -1967.1609 0 657200 -1967.1609 -1967.1609 3.4994853e-05 2.5493433e-05 4.482643e-05 3.4664697e-05 -1967.1609 0 657300 -1967.1609 -1967.1609 -2.8688188e-07 1.0719704e-07 -4.6615024e-07 -5.0169245e-07 -1967.1609 0 657353 -1967.1609 -1967.1609 2.281168e-08 -4.1291967e-08 1.0665707e-07 3.0699384e-09 -1967.1609 0 Loop time of 2.76541 on 1 procs for 901 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 = -1967.11127396 -1967.16090289 -1967.16090289 Force two-norm initial, final = 12.0192 1.26977e-10 Force max component initial, final = 11.3021 9.26417e-11 Final line search alpha, max atom move = 1 9.26417e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9537 | 1.9537 | 1.9537 | 0.0 | 70.65 Neigh | 0.41184 | 0.41184 | 0.41184 | 0.0 | 14.89 Comm | 0.1314 | 0.1314 | 0.1314 | 0.0 | 4.75 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.013245 | 0.013245 | 0.013245 | 0.0 | 0.48 Other | | 0.255 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 194 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 : 657353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657353 -1967.9959 -1967.9959 -4907.1684 2025.4571 -2063.9968 -14682.965 -1967.9959 0 657400 -1968.0575 -1968.0575 -691.94887 -202.08357 -1311.9105 -561.85253 -1968.0575 0 657500 -1968.06 -1968.06 163.62241 80.357098 255.13404 155.37608 -1968.06 0 657600 -1968.0604 -1968.0604 -56.963567 -99.256134 -36.334216 -35.300352 -1968.0604 0 657700 -1968.0604 -1968.0604 1.484924 5.3124507 -0.39123912 -0.46643975 -1968.0604 0 657800 -1968.0604 -1968.0604 0.061521608 1.2832684 -0.083841164 -1.0148624 -1968.0604 0 657900 -1968.0604 -1968.0604 -0.23964052 -0.3266405 -0.092311259 -0.29996981 -1968.0604 0 658000 -1968.0604 -1968.0604 -0.084932025 -0.084863032 -0.18578193 0.01584889 -1968.0604 0 658100 -1968.0604 -1968.0604 0.0088494103 0.0027908165 0.0081393668 0.015618047 -1968.0604 0 658200 -1968.0604 -1968.0604 0.00085913789 -0.0001453453 0.004304779 -0.00158202 -1968.0604 0 658300 -1968.0604 -1968.0604 0.00030526841 0.00032798097 0.00019025862 0.00039756563 -1968.0604 0 658400 -1968.0604 -1968.0604 9.6669377e-05 0.00026501308 5.8752005e-05 -3.3756954e-05 -1968.0604 0 658500 -1968.0604 -1968.0604 -2.0183871e-08 -1.3468281e-07 -2.4876914e-08 9.9008106e-08 -1968.0604 0 658570 -1968.0604 -1968.0604 -1.7185999e-07 -2.0648764e-07 -2.2252602e-07 -8.6566312e-08 -1968.0604 0 Loop time of 3.41202 on 1 procs for 1217 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 = -1967.99586475 -1968.06041263 -1968.06041263 Force two-norm initial, final = 13.5907 2.76589e-10 Force max component initial, final = 12.7531 1.93219e-10 Final line search alpha, max atom move = 1 1.93219e-10 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5212 | 2.5212 | 2.5212 | 0.0 | 73.89 Neigh | 0.40263 | 0.40263 | 0.40263 | 0.0 | 11.80 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 3.52 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.04 Other | | 0.3663 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 212 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 : 658570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658570 -1968.9575 -1968.9575 -5322.7579 2117.5084 -2391.4748 -15694.307 -1968.9575 0 658600 -1969.0254 -1969.0254 -1610.4766 604.13788 -2704.7764 -2730.7914 -1969.0254 0 658700 -1969.0312 -1969.0312 322.11881 567.76193 340.82884 57.765655 -1969.0312 0 658800 -1969.0315 -1969.0315 6.1829529 6.8735741 2.1925767 9.4827079 -1969.0315 0 658900 -1969.0315 -1969.0315 4.1005569 13.489536 -9.2855437 8.0976787 -1969.0315 0 659000 -1969.0315 -1969.0315 -3.7816562 -3.9190961 -3.6625252 -3.7633473 -1969.0315 0 659100 -1969.0315 -1969.0315 -0.38562989 -0.50854597 -0.39770589 -0.25063783 -1969.0315 0 659200 -1969.0315 -1969.0315 0.042794349 0.081844891 -0.11187666 0.15841482 -1969.0315 0 659300 -1969.0315 -1969.0315 0.010310633 0.013157826 0.0098445587 0.0079295138 -1969.0315 0 659385 -1969.0315 -1969.0315 -0.00015408268 -0.00012634784 -0.00020082337 -0.00013507681 -1969.0315 0 Loop time of 2.46611 on 1 procs for 815 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 = -1968.95746854 -1969.03148938 -1969.03148938 Force two-norm initial, final = 14.5379 3.62506e-07 Force max component initial, final = 13.6267 1.74313e-07 Final line search alpha, max atom move = 1 1.74313e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7604 | 1.7604 | 1.7604 | 0.0 | 71.38 Neigh | 0.41735 | 0.41735 | 0.41735 | 0.0 | 16.92 Comm | 0.10992 | 0.10992 | 0.10992 | 0.0 | 4.46 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.04 Other | | 0.1771 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 659385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659385 -1969.915 -1969.915 -5090.311 2311.9194 -2529.4891 -15053.363 -1969.915 0 659400 -1969.9749 -1969.9749 1264.0149 5743.6806 582.67031 -2534.306 -1969.9749 0 659500 -1969.9849 -1969.9849 199.60379 410.86509 231.50316 -43.556883 -1969.9849 0 659600 -1969.9851 -1969.9851 -16.273405 -20.934691 -2.0680244 -25.817501 -1969.9851 0 659700 -1969.9851 -1969.9851 2.2441111 2.3792546 -6.4776572 10.830736 -1969.9851 0 659800 -1969.9851 -1969.9851 3.097795 0.76085561 4.322216 4.2103135 -1969.9851 0 659900 -1969.9851 -1969.9851 0.40115671 0.71521358 0.62214667 -0.13389012 -1969.9851 0 660000 -1969.9851 -1969.9851 0.020991386 0.59081542 -0.58912069 0.061279431 -1969.9851 0 660100 -1969.9851 -1969.9851 -0.052093042 -0.02250829 -0.18488998 0.051119146 -1969.9851 0 660200 -1969.9851 -1969.9851 -0.03959549 -0.025596429 -0.055179782 -0.038010258 -1969.9851 0 660260 -1969.9851 -1969.9851 -0.0033087035 -0.0034404541 -0.0025887803 -0.0038968761 -1969.9851 0 Loop time of 3.24533 on 1 procs for 875 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 = -1969.91495264 -1969.98511735 -1969.98511735 Force two-norm initial, final = 14.028 5.07788e-06 Force max component initial, final = 13.0653 3.38245e-06 Final line search alpha, max atom move = 1 3.38245e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2696 | 2.2696 | 2.2696 | 0.0 | 69.93 Neigh | 0.53698 | 0.53698 | 0.53698 | 0.0 | 16.55 Comm | 0.094074 | 0.094074 | 0.094074 | 0.0 | 2.90 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.03 Other | | 0.3434 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 224 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 : 660260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660260 -1970.7365 -1970.7365 -4367.1857 2264.9402 -2548.0871 -12818.41 -1970.7365 0 660300 -1970.7836 -1970.7836 -125.484 939.53441 -303.74396 -1012.2424 -1970.7836 0 660400 -1970.7864 -1970.7864 22.118549 4.9156267 33.237022 28.202997 -1970.7864 0 660500 -1970.7866 -1970.7866 -3.8345227 -5.388507 -19.209753 13.094691 -1970.7866 0 660600 -1970.7866 -1970.7866 -3.6514139 -3.6314449 -6.9808596 -0.34193707 -1970.7866 0 660700 -1970.7866 -1970.7866 -0.34531157 -1.0948689 -0.33588896 0.39482315 -1970.7866 0 660800 -1970.7866 -1970.7866 0.04622944 0.18771035 -0.38324673 0.33422471 -1970.7866 0 660900 -1970.7866 -1970.7866 -0.0071535175 0.010914333 0.070454553 -0.10282944 -1970.7866 0 661000 -1970.7866 -1970.7866 -0.000961453 -0.0022661541 4.7645662e-05 -0.0006658506 -1970.7866 0 661082 -1970.7866 -1970.7866 2.4942421e-08 2.7368493e-08 6.6714058e-08 -1.9255288e-08 -1970.7866 0 Loop time of 2.39261 on 1 procs for 822 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.73649401 -1970.7866275 -1970.7866275 Force two-norm initial, final = 12.036 7.51086e-11 Force max component initial, final = 11.1216 5.78724e-11 Final line search alpha, max atom move = 1 5.78724e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6697 | 1.6697 | 1.6697 | 0.0 | 69.79 Neigh | 0.38177 | 0.38177 | 0.38177 | 0.0 | 15.96 Comm | 0.065171 | 0.065171 | 0.065171 | 0.0 | 2.72 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.04 Other | | 0.2748 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 222 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 : 661082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661082 -1971.2479 -1971.2479 -2620.6766 2209.3388 -2334.7323 -7736.6362 -1971.2479 0 661100 -1971.2638 -1971.2638 -163.15189 87.128079 -250.64242 -325.94131 -1971.2638 0 661200 -1971.2664 -1971.2664 -33.585703 44.570222 -172.49713 27.169799 -1971.2664 0 661300 -1971.2665 -1971.2665 56.937277 106.32291 41.134136 23.354789 -1971.2665 0 661400 -1971.2665 -1971.2665 1.6752498 3.5835064 3.138399 -1.6961561 -1971.2665 0 661500 -1971.2665 -1971.2665 0.41062251 0.75120795 -0.91599396 1.3966535 -1971.2665 0 661600 -1971.2665 -1971.2665 -0.006164738 -0.014619736 0.003333281 -0.0072077587 -1971.2665 0 661700 -1971.2665 -1971.2665 -0.0061215926 -0.0074862936 -0.0068076191 -0.0040708649 -1971.2665 0 661800 -1971.2665 -1971.2665 2.6355796e-05 3.1675101e-05 1.8324624e-05 2.9067661e-05 -1971.2665 0 661900 -1971.2665 -1971.2665 2.2495746e-08 7.9686003e-09 4.4985274e-08 1.4533363e-08 -1971.2665 0 661917 -1971.2665 -1971.2665 -1.9492261e-08 -1.4549461e-08 -4.6420168e-09 -3.9285306e-08 -1971.2665 0 Loop time of 1.61905 on 1 procs for 835 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 = -1971.24793841 -1971.26645343 -1971.26645343 Force two-norm initial, final = 7.58401 4.20283e-11 Force max component initial, final = 6.71063 3.40771e-11 Final line search alpha, max atom move = 1 3.40771e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 75.90 Neigh | 0.16244 | 0.16244 | 0.16244 | 0.0 | 10.03 Comm | 0.059308 | 0.059308 | 0.059308 | 0.0 | 3.66 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.06 Other | | 0.1674 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 661917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661917 -1971.2766 -1971.2766 -36.797623 1988.6914 -1827.8473 -271.23704 -1971.2766 0 662000 -1971.2767 -1971.2767 -20.623113 -25.933987 -7.3487741 -28.586579 -1971.2767 0 662100 -1971.2767 -1971.2767 0.29955442 -0.44762766 0.8295628 0.5167281 -1971.2767 0 662200 -1971.2767 -1971.2767 0.26394238 -0.70170969 1.1506138 0.34292307 -1971.2767 0 662300 -1971.2767 -1971.2767 0.0029564417 0.018608291 0.00096139322 -0.010700359 -1971.2767 0 662400 -1971.2767 -1971.2767 0.032550971 0.053937578 0.0098240046 0.033891332 -1971.2767 0 662500 -1971.2767 -1971.2767 0.00024028853 0.011748525 -0.0070572416 -0.0039704179 -1971.2767 0 662600 -1971.2767 -1971.2767 -0.00080165983 -0.0015394886 -0.00044273787 -0.00042275305 -1971.2767 0 662700 -1971.2767 -1971.2767 4.8110315e-07 7.1690204e-06 -4.1760148e-06 -1.5496962e-06 -1971.2767 0 662784 -1971.2767 -1971.2767 3.6888072e-08 4.1587229e-08 1.6770693e-08 5.2306295e-08 -1971.2767 0 Loop time of 1.90685 on 1 procs for 867 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 = -1971.27656051 -1971.27672703 -1971.27672703 Force two-norm initial, final = 2.35585 7.40575e-11 Force max component initial, final = 1.72467 4.53624e-11 Final line search alpha, max atom move = 1 4.53624e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5979 | 1.5979 | 1.5979 | 0.0 | 83.80 Neigh | 0.058433 | 0.058433 | 0.058433 | 0.0 | 3.06 Comm | 0.068082 | 0.068082 | 0.068082 | 0.0 | 3.57 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.05 Other | | 0.1811 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662784 -1970.7546 -1970.7546 2982.4815 1433.1455 -926.76894 8441.068 -1970.7546 0 662800 -1970.7715 -1970.7715 1918.6403 -1019.3961 2847.426 3927.8912 -1970.7715 0 662900 -1970.7744 -1970.7744 26.430637 -25.490912 75.076132 29.706693 -1970.7744 0 663000 -1970.7745 -1970.7745 24.440564 23.650151 36.040706 13.630836 -1970.7745 0 663100 -1970.7745 -1970.7745 -2.6767804 -5.2712785 3.5182533 -6.277316 -1970.7745 0 663200 -1970.7745 -1970.7745 -0.55040735 1.1203583 -0.60458366 -2.1669966 -1970.7745 0 663221 -1970.7745 -1970.7745 0.0083516281 -0.1897822 0.078922439 0.13591465 -1970.7745 0 Loop time of 1.10683 on 1 procs for 437 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 = -1970.75456787 -1970.77447224 -1970.77447224 Force two-norm initial, final = 7.8393 0.000328232 Force max component initial, final = 7.32041 0.000164617 Final line search alpha, max atom move = 1 0.000164617 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6922 | 0.6922 | 0.6922 | 0.0 | 62.54 Neigh | 0.25347 | 0.25347 | 0.25347 | 0.0 | 22.90 Comm | 0.038315 | 0.038315 | 0.038315 | 0.0 | 3.46 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.05 Other | | 0.1222 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 663221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663221 -1969.7796 -1969.7796 5637.9727 771.55719 -174.35795 16316.719 -1969.7796 0 663300 -1969.8491 -1969.8491 289.91635 18.595154 515.88696 335.26692 -1969.8491 0 663400 -1969.8503 -1969.8503 -141.80914 -264.95437 -250.41637 89.943325 -1969.8503 0 663500 -1969.8503 -1969.8503 4.3431458 12.48736 -8.6008934 9.1429709 -1969.8503 0 663600 -1969.8503 -1969.8503 0.4626425 2.2533254 2.4668274 -3.3322253 -1969.8503 0 663700 -1969.8503 -1969.8503 -0.29893591 -0.26058128 -0.22185891 -0.41436754 -1969.8503 0 663800 -1969.8503 -1969.8503 0.0030865413 -0.0010273574 -0.0011926354 0.011479617 -1969.8503 0 663866 -1969.8503 -1969.8503 -5.7598268e-06 -0.00014933959 -0.00011110139 0.0002431615 -1969.8503 0 Loop time of 1.44284 on 1 procs for 645 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 = -1969.77960202 -1969.85032287 -1969.85032287 Force two-norm initial, final = 14.8956 6.24268e-07 Force max component initial, final = 14.153 2.10901e-07 Final line search alpha, max atom move = 1 2.10901e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92407 | 0.92407 | 0.92407 | 0.0 | 64.05 Neigh | 0.31174 | 0.31174 | 0.31174 | 0.0 | 21.61 Comm | 0.074466 | 0.074466 | 0.074466 | 0.0 | 5.16 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.05 Other | | 0.1316 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 189 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 : 663866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663866 -1968.5569 -1968.5569 7375.4917 -176.72492 493.61262 21809.587 -1968.5569 0 663900 -1968.6686 -1968.6686 331.39229 417.08157 789.96918 -212.87386 -1968.6686 0 664000 -1968.6756 -1968.6756 229.72933 605.15305 -132.61691 216.65186 -1968.6756 0 664100 -1968.6759 -1968.6759 -7.3419236 17.147046 -42.73801 3.5651933 -1968.6759 0 664200 -1968.6759 -1968.6759 -4.5870558 -8.8184496 -7.4073112 2.4645935 -1968.6759 0 664300 -1968.6759 -1968.6759 -0.28382148 0.31251599 -3.5517629 2.3877824 -1968.6759 0 664400 -1968.6759 -1968.6759 -0.24059462 -0.16502489 -0.74532553 0.18856655 -1968.6759 0 664500 -1968.6759 -1968.6759 -0.38080219 -0.40414109 -0.24990036 -0.48836511 -1968.6759 0 664600 -1968.6759 -1968.6759 -0.0027188369 0.019010377 -0.034783465 0.0076165768 -1968.6759 0 664700 -1968.6759 -1968.6759 0.0026113126 0.0058667661 0.006156283 -0.0041891113 -1968.6759 0 664800 -1968.6759 -1968.6759 0.00010060835 0.0001116889 0.0001152245 7.4911643e-05 -1968.6759 0 664861 -1968.6759 -1968.6759 -7.0682662e-08 -1.1644702e-07 -6.4761961e-08 -3.0839001e-08 -1968.6759 0 Loop time of 2.3202 on 1 procs for 995 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 = -1968.55690372 -1968.67588109 -1968.67588109 Force two-norm initial, final = 19.8705 4.34276e-10 Force max component initial, final = 18.9236 1.01095e-10 Final line search alpha, max atom move = 1 1.01095e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.589 | 1.589 | 1.589 | 0.0 | 68.49 Neigh | 0.42253 | 0.42253 | 0.42253 | 0.0 | 18.21 Comm | 0.071471 | 0.071471 | 0.071471 | 0.0 | 3.08 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.015436 | 0.015436 | 0.015436 | 0.0 | 0.67 Other | | 0.2215 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 222 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 : 664861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664861 -1967.2741 -1967.2741 8142.0875 -616.85655 851.62879 24191.49 -1967.2741 0 664900 -1967.4068 -1967.4068 -2385.0194 -367.62682 -2284.8313 -4502.6002 -1967.4068 0 665000 -1967.416 -1967.416 -35.669238 -93.239071 -47.54254 33.773897 -1967.416 0 665100 -1967.416 -1967.416 -2.1138681 22.813813 -100.25117 71.095748 -1967.416 0 665200 -1967.4161 -1967.4161 -6.1754669 -8.150105 -7.127678 -3.2486178 -1967.4161 0 665300 -1967.4161 -1967.4161 -1.4613134 -2.9164101 -4.4964398 3.0289098 -1967.4161 0 665400 -1967.4161 -1967.4161 0.014572403 -0.17684071 -0.034677547 0.25523547 -1967.4161 0 665500 -1967.4161 -1967.4161 -0.0015191971 0.20308895 -0.089154843 -0.1184917 -1967.4161 0 665522 -1967.4161 -1967.4161 -0.062796088 -0.018483733 -0.026431241 -0.14347329 -1967.4161 0 Loop time of 2.16886 on 1 procs for 661 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 = -1967.27412696 -1967.41605886 -1967.41605886 Force two-norm initial, final = 22.0395 0.000137589 Force max component initial, final = 20.9994 0.000124534 Final line search alpha, max atom move = 1 0.000124534 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4837 | 1.4837 | 1.4837 | 0.0 | 68.41 Neigh | 0.38551 | 0.38551 | 0.38551 | 0.0 | 17.77 Comm | 0.084832 | 0.084832 | 0.084832 | 0.0 | 3.91 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.03 Other | | 0.2139 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 224 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 : 665522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665522 -1966.0501 -1966.0501 7966.6368 -1164.9713 986.96325 24077.919 -1966.0501 0 665600 -1966.1864 -1966.1864 277.34491 1.1395368 415.06372 415.83147 -1966.1864 0 665700 -1966.1885 -1966.1885 21.191735 37.188905 3.8762735 22.510027 -1966.1885 0 665800 -1966.1886 -1966.1886 -14.378194 10.949407 14.079563 -68.163552 -1966.1886 0 665900 -1966.1886 -1966.1886 10.983806 23.494794 -1.1687883 10.625412 -1966.1886 0 666000 -1966.1886 -1966.1886 -0.82906065 0.31067383 0.11707343 -2.9149292 -1966.1886 0 666100 -1966.1886 -1966.1886 0.1902361 0.027329109 0.13833146 0.40504774 -1966.1886 0 666200 -1966.1886 -1966.1886 0.0082066741 -0.1588074 -0.019770078 0.2031975 -1966.1886 0 666300 -1966.1886 -1966.1886 -0.0018136174 -0.018001233 -0.011335852 0.023896233 -1966.1886 0 666400 -1966.1886 -1966.1886 -3.6107528e-07 -1.4184598e-06 8.5397076e-07 -5.1873677e-07 -1966.1886 0 666500 -1966.1886 -1966.1886 2.3706514e-08 -5.1444567e-07 4.438193e-07 1.4174591e-07 -1966.1886 0 666591 -1966.1886 -1966.1886 2.3126986e-08 1.9876948e-08 2.2780112e-08 2.6723898e-08 -1966.1886 0 Loop time of 2.27934 on 1 procs for 1069 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 = -1966.05011618 -1966.18858441 -1966.18858441 Force two-norm initial, final = 21.9462 4.51768e-11 Force max component initial, final = 20.911 2.32078e-11 Final line search alpha, max atom move = 1 2.32078e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6825 | 1.6825 | 1.6825 | 0.0 | 73.81 Neigh | 0.28524 | 0.28524 | 0.28524 | 0.0 | 12.51 Comm | 0.07964 | 0.07964 | 0.07964 | 0.0 | 3.49 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.05 Other | | 0.2305 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 233 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 : 666591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666591 -1965.7198 -1965.7198 2784.6183 648.26349 -754.47787 8460.0694 -1965.7198 0 666600 -1965.7337 -1965.7337 -2388.6281 -6421.416 1806.9173 -2551.3857 -1965.7337 0 666700 -1965.738 -1965.738 -180.12132 -159.43518 -83.423505 -297.50526 -1965.738 0 666800 -1965.7382 -1965.7382 0.8075972 6.3785581 -0.86753735 -3.0882292 -1965.7382 0 666900 -1965.7382 -1965.7382 1.7977741 0.69331596 2.5675278 2.1324784 -1965.7382 0 667000 -1965.7382 -1965.7382 0.096169883 -0.51339056 0.3894442 0.41245601 -1965.7382 0 667100 -1965.7382 -1965.7382 0.065154543 0.17352469 -0.014073264 0.036012203 -1965.7382 0 667200 -1965.7382 -1965.7382 -0.13771609 -0.048490712 -0.24633482 -0.11832274 -1965.7382 0 667300 -1965.7382 -1965.7382 -0.14917371 -0.16029649 -0.11978452 -0.16744013 -1965.7382 0 667400 -1965.7382 -1965.7382 -0.073601137 -0.071690268 -0.048428927 -0.10068422 -1965.7382 0 667500 -1965.7382 -1965.7382 0.045151002 0.065939258 0.069626126 -0.0001123798 -1965.7382 0 667551 -1965.7382 -1965.7382 -0.0048782464 -0.01308494 -0.036770079 0.03522028 -1965.7382 0 Loop time of 2.201 on 1 procs for 960 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 = -1965.71983523 -1965.7381623 -1965.7381623 Force two-norm initial, final = 7.74052 4.8106e-05 Force max component initial, final = 7.35094 3.19561e-05 Final line search alpha, max atom move = 1 3.19561e-05 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6936 | 1.6936 | 1.6936 | 0.0 | 76.95 Neigh | 0.21569 | 0.21569 | 0.21569 | 0.0 | 9.80 Comm | 0.069292 | 0.069292 | 0.069292 | 0.0 | 3.15 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.05 Other | | 0.221 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 667551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667551 -1964.4837 -1964.4837 7532.1814 -1240.9197 789.64558 23047.818 -1964.4837 0 667600 -1964.6032 -1964.6032 -585.59681 -1181.0533 -265.07349 -310.66364 -1964.6032 0 667700 -1964.6074 -1964.6074 -151.26597 -55.398793 -98.012393 -300.38672 -1964.6074 0 667800 -1964.6075 -1964.6075 66.195486 7.7211781 262.23972 -71.374438 -1964.6075 0 667900 -1964.6075 -1964.6075 9.1408202 -28.248358 38.404558 17.26626 -1964.6075 0 668000 -1964.6075 -1964.6075 9.4957186 6.4855564 3.9663249 18.035274 -1964.6075 0 668100 -1964.6075 -1964.6075 0.034752271 0.022011405 0.061786145 0.020459263 -1964.6075 0 668200 -1964.6075 -1964.6075 0.0035999435 0.0030767898 0.0047475185 0.0029755223 -1964.6075 0 668300 -1964.6075 -1964.6075 0.00085216154 0.00089218379 0.00084401815 0.00082028268 -1964.6075 0 668400 -1964.6075 -1964.6075 -1.4197599e-07 -1.1017614e-07 -1.4780957e-07 -1.6794227e-07 -1964.6075 0 668451 -1964.6075 -1964.6075 -4.5009433e-08 -5.5073685e-08 -2.2025359e-08 -5.7929254e-08 -1964.6075 0 Loop time of 2.24685 on 1 procs for 900 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 = -1964.48369572 -1964.60754958 -1964.60754958 Force two-norm initial, final = 20.9746 8.49894e-11 Force max component initial, final = 20.03 5.03428e-11 Final line search alpha, max atom move = 1 5.03428e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 69.22 Neigh | 0.39945 | 0.39945 | 0.39945 | 0.0 | 17.78 Comm | 0.071854 | 0.071854 | 0.071854 | 0.0 | 3.20 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.04 Other | | 0.2191 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 219 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 : 668451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668451 -1963.5335 -1963.5335 6421.3218 -1449.7162 668.99223 20044.689 -1963.5335 0 668500 -1963.6247 -1963.6247 -600.06213 -1117.0602 61.513109 -744.6393 -1963.6247 0 668600 -1963.6282 -1963.6282 411.97966 426.93053 50.552931 758.4555 -1963.6282 0 668700 -1963.6283 -1963.6283 3.4622461 7.3503239 4.3998539 -1.3634396 -1963.6283 0 668800 -1963.6283 -1963.6283 0.11817242 0.50251938 -0.30247029 0.15446818 -1963.6283 0 668900 -1963.6283 -1963.6283 0.0036155357 -0.008399632 -0.029880853 0.049127092 -1963.6283 0 669000 -1963.6283 -1963.6283 -0.007763494 -0.0037073477 0.01883543 -0.038418564 -1963.6283 0 669100 -1963.6283 -1963.6283 -0.0012204993 0.0014239218 0.00069146819 -0.005776888 -1963.6283 0 669200 -1963.6283 -1963.6283 -0.005141604 -0.0086008292 -0.0011582025 -0.0056657803 -1963.6283 0 669300 -1963.6283 -1963.6283 -1.0990261e-07 -8.1707441e-08 -4.2859268e-07 1.8059229e-07 -1963.6283 0 669386 -1963.6283 -1963.6283 1.8245766e-08 -5.1630761e-09 -3.5475118e-08 9.5375492e-08 -1963.6283 0 Loop time of 1.96258 on 1 procs for 935 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 = -1963.5334995 -1963.62833685 -1963.62833685 Force two-norm initial, final = 18.2634 1.46624e-10 Force max component initial, final = 17.4287 8.29268e-11 Final line search alpha, max atom move = 1 8.29268e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4838 | 1.4838 | 1.4838 | 0.0 | 75.61 Neigh | 0.25966 | 0.25966 | 0.25966 | 0.0 | 13.23 Comm | 0.063867 | 0.063867 | 0.063867 | 0.0 | 3.25 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.05 Other | | 0.1541 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 225 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 : 669386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669386 -1962.7392 -1962.7392 5355.9739 -1430.2335 603.62009 16894.535 -1962.7392 0 669400 -1962.7958 -1962.7958 -4995.9658 -1121.7702 -9042.6278 -4823.4994 -1962.7958 0 669500 -1962.8073 -1962.8073 -159.13629 26.694505 -495.32718 -8.7761884 -1962.8073 0 669600 -1962.8074 -1962.8074 53.645432 63.553184 45.460643 51.922469 -1962.8074 0 669700 -1962.8074 -1962.8074 -12.947101 -19.117713 -15.644762 -4.078828 -1962.8074 0 669800 -1962.8074 -1962.8074 -0.2040978 -1.2935279 -0.68005891 1.3612934 -1962.8074 0 669900 -1962.8074 -1962.8074 -0.48048108 0.87839121 -2.8302877 0.51045326 -1962.8074 0 670000 -1962.8074 -1962.8074 -0.0043854852 -0.0028785552 -0.015775664 0.0054977641 -1962.8074 0 670100 -1962.8074 -1962.8074 0.0025446538 0.0072294252 -0.0027112795 0.0031158158 -1962.8074 0 670200 -1962.8074 -1962.8074 -3.4995019e-06 -3.5855333e-05 3.9264116e-05 -1.3907289e-05 -1962.8074 0 670300 -1962.8074 -1962.8074 7.8207088e-09 4.4345742e-08 2.4967969e-09 -2.3380413e-08 -1962.8074 0 670391 -1962.8074 -1962.8074 -6.1676655e-09 -1.1634141e-08 -1.2101369e-09 -5.6587191e-09 -1962.8074 0 Loop time of 2.54223 on 1 procs for 1005 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.73921719 -1962.80744123 -1962.80744123 Force two-norm initial, final = 15.4046 2.23748e-11 Force max component initial, final = 14.696 1.01245e-11 Final line search alpha, max atom move = 1 1.01245e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9733 | 1.9733 | 1.9733 | 0.0 | 77.62 Neigh | 0.23746 | 0.23746 | 0.23746 | 0.0 | 9.34 Comm | 0.094486 | 0.094486 | 0.094486 | 0.0 | 3.72 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.04 Other | | 0.2356 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 670391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670391 -1962.0995 -1962.0995 4318.4734 -1267.9298 536.33471 13687.015 -1962.0995 0 670400 -1962.1342 -1962.1342 -3994.8444 1496.9734 -9989.7077 -3491.799 -1962.1342 0 670500 -1962.1445 -1962.1445 -35.232981 -30.734393 -23.746783 -51.217766 -1962.1445 0 670600 -1962.1447 -1962.1447 4.8086943 12.552958 7.7789079 -5.9057828 -1962.1447 0 670700 -1962.1447 -1962.1447 4.5915783 -3.4283531 6.2766636 10.926424 -1962.1447 0 670800 -1962.1447 -1962.1447 -1.3801089 -0.94910664 -2.156134 -1.0350859 -1962.1447 0 670900 -1962.1447 -1962.1447 0.44403268 0.22951927 0.37851234 0.72406643 -1962.1447 0 671000 -1962.1447 -1962.1447 0.20632611 0.36421205 0.45375762 -0.19899135 -1962.1447 0 671059 -1962.1447 -1962.1447 -0.28862646 -0.23886543 -0.49671433 -0.13029962 -1962.1447 0 Loop time of 2.45416 on 1 procs for 668 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 = -1962.0994811 -1962.14474161 -1962.14474161 Force two-norm initial, final = 12.4856 0.000635767 Force max component initial, final = 11.9104 0.000432358 Final line search alpha, max atom move = 1 0.000432358 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6664 | 1.6664 | 1.6664 | 0.0 | 67.90 Neigh | 0.50451 | 0.50451 | 0.50451 | 0.0 | 20.56 Comm | 0.077254 | 0.077254 | 0.077254 | 0.0 | 3.15 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.03 Other | | 0.2051 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 671059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671059 -1961.6091 -1961.6091 3306.2666 -1009.8261 382.69365 10545.932 -1961.6091 0 671100 -1961.6346 -1961.6346 -265.72666 -322.79126 -186.26735 -288.12138 -1961.6346 0 671200 -1961.6361 -1961.6361 8.8127023 -40.799417 35.173204 32.06432 -1961.6361 0 671300 -1961.6361 -1961.6361 12.083496 20.509856 3.5410512 12.199579 -1961.6361 0 671400 -1961.6361 -1961.6361 -1.0502978 -4.8690943 1.4720254 0.24617546 -1961.6361 0 671500 -1961.6361 -1961.6361 0.21284372 0.31435449 0.24540771 0.078768944 -1961.6361 0 671600 -1961.6361 -1961.6361 0.60025363 0.38067347 0.60208987 0.81799754 -1961.6361 0 671700 -1961.6361 -1961.6361 0.0012321759 0.0026469834 0.00034223449 0.00070730971 -1961.6361 0 671800 -1961.6361 -1961.6361 -1.4547014e-05 -3.556863e-05 -1.0664718e-05 2.5923064e-06 -1961.6361 0 671900 -1961.6361 -1961.6361 -1.2201943e-07 -7.4356822e-08 -1.8917457e-07 -1.0252691e-07 -1961.6361 0 671982 -1961.6361 -1961.6361 2.6391054e-08 2.9216075e-08 2.1232185e-08 2.8724901e-08 -1961.6361 0 Loop time of 3.06419 on 1 procs for 923 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 = -1961.60907696 -1961.63614263 -1961.63614263 Force two-norm initial, final = 9.61628 4.89083e-11 Force max component initial, final = 9.17988 2.54384e-11 Final line search alpha, max atom move = 1 2.54384e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2627 | 2.2627 | 2.2627 | 0.0 | 73.84 Neigh | 0.34365 | 0.34365 | 0.34365 | 0.0 | 11.22 Comm | 0.17274 | 0.17274 | 0.17274 | 0.0 | 5.64 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.04 Other | | 0.2838 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 671982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671982 -1961.2638 -1961.2638 2292.4854 -801.50227 252.32966 7426.6288 -1961.2638 0 672000 -1961.2756 -1961.2756 1572.4653 1204.9994 2172.9904 1339.406 -1961.2756 0 672100 -1961.2774 -1961.2774 -7.8157923 -38.576635 12.960938 2.1683205 -1961.2774 0 672200 -1961.2774 -1961.2774 7.9631091 22.953081 -15.625699 16.561946 -1961.2774 0 672300 -1961.2774 -1961.2774 1.5201078 -7.0036802 16.429138 -4.8651345 -1961.2774 0 672400 -1961.2774 -1961.2774 0.035279427 0.63317877 -0.015269895 -0.5120706 -1961.2774 0 672500 -1961.2774 -1961.2774 -0.090762781 -0.24776339 -0.0041566673 -0.020368284 -1961.2774 0 672600 -1961.2774 -1961.2774 -0.015641179 -0.0084415574 -0.06602258 0.027540601 -1961.2774 0 672700 -1961.2774 -1961.2774 -1.5141213e-06 -2.9534536e-06 -8.1809339e-06 6.5920236e-06 -1961.2774 0 672777 -1961.2774 -1961.2774 9.7601715e-08 6.242514e-08 5.3593764e-08 1.7678624e-07 -1961.2774 0 Loop time of 2.69822 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 = -1961.26380973 -1961.27743346 -1961.27743346 Force two-norm initial, final = 6.77663 3.88285e-10 Force max component initial, final = 6.46621 1.53924e-10 Final line search alpha, max atom move = 1 1.53924e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.989 | 1.989 | 1.989 | 0.0 | 73.72 Neigh | 0.34391 | 0.34391 | 0.34391 | 0.0 | 12.75 Comm | 0.12833 | 0.12833 | 0.12833 | 0.0 | 4.76 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.03 Other | | 0.2359 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59904 ave 59904 max 59904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59904 Ave neighs/atom = 516.414 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 : 672777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672777 -1961.0594 -1961.0594 1371.3057 -435.80558 161.93649 4387.7861 -1961.0594 0 672800 -1961.0637 -1961.0637 -106.98142 -648.26534 386.77122 -59.45015 -1961.0637 0 672900 -1961.0642 -1961.0642 -14.073986 -34.706548 28.733646 -36.249056 -1961.0642 0 673000 -1961.0643 -1961.0643 -9.8821511 -2.7120626 -19.964489 -6.9699022 -1961.0643 0 673100 -1961.0643 -1961.0643 -0.54391039 -0.94098004 -0.56982622 -0.12092491 -1961.0643 0 673118 -1961.0643 -1961.0643 0.011110149 -0.0047287058 -0.028121869 0.066181022 -1961.0643 0 Loop time of 1.2894 on 1 procs for 341 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 = -1961.05943629 -1961.0642709 -1961.0642709 Force two-norm initial, final = 4.00021 7.48065e-05 Force max component initial, final = 3.82102 5.76327e-05 Final line search alpha, max atom move = 1 5.76327e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78837 | 0.78837 | 0.78837 | 0.0 | 61.14 Neigh | 0.31457 | 0.31457 | 0.31457 | 0.0 | 24.40 Comm | 0.044624 | 0.044624 | 0.044624 | 0.0 | 3.46 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.03 Other | | 0.1413 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59864 ave 59864 max 59864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59864 Ave neighs/atom = 516.069 Neighbor list builds = 120 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 : 673118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673118 -1960.9944 -1960.9944 444.67942 -130.55356 61.534226 1403.0576 -1960.9944 0 673200 -1960.9949 -1960.9949 -70.169744 -142.30745 -16.776186 -51.425599 -1960.9949 0 673300 -1960.995 -1960.995 -0.40722956 7.7669631 -9.333466 0.34481419 -1960.995 0 673400 -1960.995 -1960.995 -0.34565384 -0.97392497 0.1127027 -0.17573925 -1960.995 0 673500 -1960.995 -1960.995 0.019140688 0.12076259 -0.02269122 -0.040649303 -1960.995 0 673600 -1960.995 -1960.995 0.013897158 0.020415824 0.010235247 0.011040403 -1960.995 0 673700 -1960.995 -1960.995 1.6336784e-05 5.0373883e-05 -0.00056032424 0.00055896071 -1960.995 0 673800 -1960.995 -1960.995 -6.3572719e-05 -0.00022188635 -1.9997341e-05 5.1165537e-05 -1960.995 0 673900 -1960.995 -1960.995 -1.3201103e-07 1.1412776e-07 -9.7821423e-07 4.6805338e-07 -1960.995 0 673959 -1960.995 -1960.995 1.2642728e-07 5.6808165e-08 -1.8771652e-07 5.101902e-07 -1960.995 0 Loop time of 2.45708 on 1 procs for 841 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 = -1960.99444054 -1960.99495565 -1960.99495565 Force two-norm initial, final = 1.28081 4.88299e-10 Force max component initial, final = 1.22196 4.44339e-10 Final line search alpha, max atom move = 1 4.44339e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9666 | 1.9666 | 1.9666 | 0.0 | 80.04 Neigh | 0.18198 | 0.18198 | 0.18198 | 0.0 | 7.41 Comm | 0.060999 | 0.060999 | 0.060999 | 0.0 | 2.48 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.011499 | 0.011499 | 0.011499 | 0.0 | 0.47 Other | | 0.2358 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59888 ave 59888 max 59888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59888 Ave neighs/atom = 516.276 Neighbor list builds = 90 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 : 673959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673959 -1961.0674 -1961.0674 -434.87124 175.99863 -54.002408 -1426.6099 -1961.0674 0 674000 -1961.0679 -1961.0679 65.413519 114.04006 14.68163 67.518866 -1961.0679 0 674100 -1961.0679 -1961.0679 -10.518012 -16.49181 3.8393711 -18.901598 -1961.0679 0 674200 -1961.0679 -1961.0679 -0.41942939 -3.0499734 0.055196629 1.7364886 -1961.0679 0 674300 -1961.0679 -1961.0679 0.22938776 0.24117419 -0.16128999 0.60827909 -1961.0679 0 674400 -1961.0679 -1961.0679 0.00014128564 0.074987803 0.021038369 -0.095602315 -1961.0679 0 674500 -1961.0679 -1961.0679 -0.0015572321 0.0010415624 0.0048336837 -0.010546942 -1961.0679 0 674600 -1961.0679 -1961.0679 -7.1028176e-05 -8.3567156e-05 -2.7450533e-05 -0.00010206684 -1961.0679 0 674700 -1961.0679 -1961.0679 1.6495623e-06 -7.6437181e-07 3.9004822e-06 1.8125765e-06 -1961.0679 0 674800 -1961.0679 -1961.0679 -3.0821515e-07 -6.6989128e-07 -1.1194469e-07 -1.4280948e-07 -1961.0679 0 674812 -1961.0679 -1961.0679 -6.004201e-08 -9.8807019e-08 -1.2323202e-07 4.1913011e-08 -1961.0679 0 Loop time of 2.68735 on 1 procs for 853 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 = -1961.06738461 -1961.06791849 -1961.06791849 Force two-norm initial, final = 1.30464 1.49694e-10 Force max component initial, final = 1.24252 1.07326e-10 Final line search alpha, max atom move = 1 1.07326e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1638 | 2.1638 | 2.1638 | 0.0 | 80.52 Neigh | 0.14922 | 0.14922 | 0.14922 | 0.0 | 5.55 Comm | 0.10515 | 0.10515 | 0.10515 | 0.0 | 3.91 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.04 Other | | 0.268 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59903 ave 59903 max 59903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59903 Ave neighs/atom = 516.405 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 : 674812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674812 -1961.2789 -1961.2789 -1293.1422 458.43551 -115.58903 -4222.2732 -1961.2789 0 674900 -1961.2836 -1961.2836 -145.0775 -146.85826 -154.26936 -134.10489 -1961.2836 0 675000 -1961.2836 -1961.2836 -8.6556449 -4.543995 -3.3664689 -18.056471 -1961.2836 0 675100 -1961.2836 -1961.2836 -0.89968509 -0.73626077 -1.3914339 -0.57136058 -1961.2836 0 675200 -1961.2836 -1961.2836 -0.31357532 -0.27130385 -0.83681372 0.1673916 -1961.2836 0 675300 -1961.2836 -1961.2836 -0.147228 -0.23569443 -0.37764867 0.1716591 -1961.2836 0 675400 -1961.2836 -1961.2836 0.17360779 0.11943831 0.22104029 0.18034478 -1961.2836 0 675500 -1961.2836 -1961.2836 -0.027644898 0.076330953 -0.015004085 -0.14426156 -1961.2836 0 675600 -1961.2836 -1961.2836 -0.00014332035 0.00079887323 0.0017056682 -0.0029345025 -1961.2836 0 675700 -1961.2836 -1961.2836 -4.1194368e-06 1.3898976e-05 -2.1814946e-05 -4.4423407e-06 -1961.2836 0 675800 -1961.2836 -1961.2836 5.1639453e-08 1.339879e-07 -1.511148e-09 2.2441612e-08 -1961.2836 0 675815 -1961.2836 -1961.2836 -5.1101343e-08 -4.4700083e-08 -2.7298479e-08 -8.1305466e-08 -1961.2836 0 Loop time of 3.56754 on 1 procs for 1003 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 = -1961.27889029 -1961.28361964 -1961.28361964 Force two-norm initial, final = 3.85233 9.53844e-11 Force max component initial, final = 3.67729 7.08111e-11 Final line search alpha, max atom move = 1 7.08111e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7041 | 2.7041 | 2.7041 | 0.0 | 75.80 Neigh | 0.27261 | 0.27261 | 0.27261 | 0.0 | 7.64 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 4.79 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.03 Other | | 0.4187 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 675815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675815 -1961.6318 -1961.6318 -2155.7184 738.64657 -232.56997 -6973.2317 -1961.6318 0 675900 -1961.6447 -1961.6447 -76.474953 -53.114663 -171.83543 -4.4747631 -1961.6447 0 676000 -1961.6449 -1961.6449 -4.4377004 -2.9769825 -3.7051837 -6.6309351 -1961.6449 0 676100 -1961.6449 -1961.6449 -14.818071 -19.00134 4.2524522 -29.705324 -1961.6449 0 676200 -1961.6449 -1961.6449 0.089016066 -0.67394205 0.55453198 0.38645827 -1961.6449 0 676300 -1961.6449 -1961.6449 -0.57967776 -1.0903345 -0.42970108 -0.21899765 -1961.6449 0 676400 -1961.6449 -1961.6449 -0.13327799 -0.14521986 -0.10670549 -0.14790863 -1961.6449 0 676500 -1961.6449 -1961.6449 -0.75664233 -0.43316356 -1.3575774 -0.47918604 -1961.6449 0 676600 -1961.6449 -1961.6449 -0.046501314 -0.034864853 -0.057184502 -0.047454587 -1961.6449 0 676700 -1961.6449 -1961.6449 -5.5452093e-06 3.9273866e-05 -1.4210493e-05 -4.1699e-05 -1961.6449 0 676722 -1961.6449 -1961.6449 -7.5289465e-06 -1.0124592e-05 -4.8795014e-06 -7.5827457e-06 -1961.6449 0 Loop time of 3.2001 on 1 procs for 907 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 = -1961.63181524 -1961.64491061 -1961.64491061 Force two-norm initial, final = 6.36037 1.5012e-08 Force max component initial, final = 6.07254 8.81516e-09 Final line search alpha, max atom move = 1 8.81516e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5093 | 2.5093 | 2.5093 | 0.0 | 78.41 Neigh | 0.33785 | 0.33785 | 0.33785 | 0.0 | 10.56 Comm | 0.056828 | 0.056828 | 0.056828 | 0.0 | 1.78 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.03 Other | | 0.2949 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 148 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 : 676722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676722 -1962.1296 -1962.1296 -3061.2339 823.34781 -355.87939 -9651.1703 -1962.1296 0 676800 -1962.1546 -1962.1546 -69.133968 -39.724 -85.870775 -81.80713 -1962.1546 0 676900 -1962.1552 -1962.1552 -68.336442 -128.98375 -22.227782 -53.797791 -1962.1552 0 677000 -1962.1553 -1962.1553 -6.8802879 -18.037304 -0.24099484 -2.3625648 -1962.1553 0 677100 -1962.1553 -1962.1553 0.099969894 0.89061954 -0.68597257 0.095262705 -1962.1553 0 677200 -1962.1553 -1962.1553 0.061106896 0.30890713 -0.016263236 -0.10932321 -1962.1553 0 677214 -1962.1553 -1962.1553 0.083677318 0.26219684 0.12802162 -0.1391865 -1962.1553 0 Loop time of 1.83965 on 1 procs for 492 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 = -1962.12964053 -1962.15525217 -1962.15525217 Force two-norm initial, final = 8.78973 0.000288711 Force max component initial, final = 8.40311 0.000228229 Final line search alpha, max atom move = 1 0.000228229 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3494 | 1.3494 | 1.3494 | 0.0 | 73.35 Neigh | 0.24904 | 0.24904 | 0.24904 | 0.0 | 13.54 Comm | 0.091498 | 0.091498 | 0.091498 | 0.0 | 4.97 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.03 Other | | 0.149 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 677214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677214 -1962.7774 -1962.7774 -3901.1452 1020.4633 -482.43975 -12241.459 -1962.7774 0 677300 -1962.8189 -1962.8189 76.566965 130.50108 -2.0013011 101.20112 -1962.8189 0 677400 -1962.8195 -1962.8195 37.28422 20.047144 19.373158 72.432357 -1962.8195 0 677500 -1962.8195 -1962.8195 -5.865112 -12.208594 -7.5554399 2.1686975 -1962.8195 0 677600 -1962.8195 -1962.8195 0.66851093 -0.48117486 1.2028882 1.2838195 -1962.8195 0 677664 -1962.8195 -1962.8195 0.12938281 0.81088798 0.8710692 -1.2938088 -1962.8195 0 Loop time of 1.80964 on 1 procs for 450 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 = -1962.777422 -1962.81951987 -1962.81951987 Force two-norm initial, final = 11.1508 0.00176022 Force max component initial, final = 10.6558 0.00112622 Final line search alpha, max atom move = 1 0.00112622 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.127 | 1.127 | 1.127 | 0.0 | 62.28 Neigh | 0.45039 | 0.45039 | 0.45039 | 0.0 | 24.89 Comm | 0.056382 | 0.056382 | 0.056382 | 0.0 | 3.12 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.03 Other | | 0.1753 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 677664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677664 -1963.579 -1963.579 -4702.8831 1127.4556 -521.44237 -14714.663 -1963.579 0 677700 -1963.6367 -1963.6367 -420.3147 -379.96713 -330.08576 -550.89122 -1963.6367 0 677800 -1963.6411 -1963.6411 55.61908 63.974932 101.42361 1.4586943 -1963.6411 0 677900 -1963.6412 -1963.6412 1.7539236 5.1091673 -8.7924977 8.9451011 -1963.6412 0 678000 -1963.6412 -1963.6412 5.6560395 -5.2815984 -5.6658822 27.915599 -1963.6412 0 678100 -1963.6412 -1963.6412 -0.017452189 -0.82962606 -0.094558963 0.87182846 -1963.6412 0 678200 -1963.6412 -1963.6412 -0.46088562 -0.37077815 -0.81231357 -0.19956513 -1963.6412 0 678300 -1963.6412 -1963.6412 -0.10486452 -0.0047567462 -0.19750379 -0.11233304 -1963.6412 0 678400 -1963.6412 -1963.6412 0.0029260734 0.00070130748 0.0055769703 0.0024999425 -1963.6412 0 678500 -1963.6412 -1963.6412 -2.2643186e-07 -1.0611867e-07 -4.1550553e-07 -1.5767138e-07 -1963.6412 0 678600 -1963.6412 -1963.6412 2.0325107e-08 3.5807965e-08 2.5371677e-08 -2.0431985e-10 -1963.6412 0 678616 -1963.6412 -1963.6412 -5.4530204e-08 -7.178491e-08 -1.1982038e-07 2.8014676e-08 -1963.6412 0 Loop time of 3.27702 on 1 procs for 952 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 = -1963.57904209 -1963.64123992 -1963.64123992 Force two-norm initial, final = 13.3995 1.30105e-10 Force max component initial, final = 12.8046 1.04232e-10 Final line search alpha, max atom move = 1 1.04232e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4742 | 2.4742 | 2.4742 | 0.0 | 75.50 Neigh | 0.36814 | 0.36814 | 0.36814 | 0.0 | 11.23 Comm | 0.19124 | 0.19124 | 0.19124 | 0.0 | 5.84 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.03 Other | | 0.2421 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 678616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678616 -1964.5364 -1964.5364 -5558.2775 1096.6234 -719.63788 -17051.818 -1964.5364 0 678700 -1964.6206 -1964.6206 -91.34239 97.267424 -212.89124 -158.40335 -1964.6206 0 678800 -1964.6217 -1964.6217 -14.260817 -88.319995 38.234893 7.3026519 -1964.6217 0 678900 -1964.6218 -1964.6218 -16.948335 -30.097014 -4.6137386 -16.134252 -1964.6218 0 679000 -1964.6218 -1964.6218 -2.0194303 -0.34825067 -4.0735888 -1.6364514 -1964.6218 0 679100 -1964.6218 -1964.6218 0.83290757 0.57292327 0.94705945 0.97873998 -1964.6218 0 679200 -1964.6218 -1964.6218 0.2935515 0.055129867 0.035955403 0.78956923 -1964.6218 0 679300 -1964.6218 -1964.6218 1.1044041 0.96808122 -0.001826174 2.3469571 -1964.6218 0 679400 -1964.6218 -1964.6218 0.0015293786 0.0044493542 2.1512872e-05 0.00011726883 -1964.6218 0 679500 -1964.6218 -1964.6218 -0.00011321304 -0.00010502379 -6.1613988e-05 -0.00017300135 -1964.6218 0 679600 -1964.6218 -1964.6218 5.0726381e-07 6.8795119e-07 1.5104275e-06 -6.765873e-07 -1964.6218 0 679693 -1964.6218 -1964.6218 -1.3680387e-09 1.5258299e-08 1.1786861e-08 -3.1149276e-08 -1964.6218 0 Loop time of 3.61266 on 1 procs for 1077 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 = -1964.53635844 -1964.62178187 -1964.62178187 Force two-norm initial, final = 15.5225 6.17647e-11 Force max component initial, final = 14.8328 2.7096e-11 Final line search alpha, max atom move = 1 2.7096e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5556 | 2.5556 | 2.5556 | 0.0 | 70.74 Neigh | 0.52527 | 0.52527 | 0.52527 | 0.0 | 14.54 Comm | 0.18606 | 0.18606 | 0.18606 | 0.0 | 5.15 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.03 Other | | 0.3443 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 260 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 : 679693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679693 -1965.6434 -1965.6434 -6222.8218 1071.792 -657.87643 -19082.381 -1965.6434 0 679700 -1965.7166 -1965.7166 584.85485 1003.7646 -570.19344 1320.9934 -1965.7166 0 679800 -1965.7511 -1965.7511 44.536395 275.63316 -423.3499 281.32592 -1965.7511 0 679900 -1965.7523 -1965.7523 7.0166447 -51.130123 93.973354 -21.793296 -1965.7523 0 680000 -1965.7523 -1965.7523 9.3243169 11.869276 13.749247 2.3544277 -1965.7523 0 680100 -1965.7523 -1965.7523 3.2540378 0.35195873 7.4507838 1.9593708 -1965.7523 0 680200 -1965.7523 -1965.7523 -0.41362767 -0.82497566 0.19079236 -0.60669972 -1965.7523 0 680300 -1965.7523 -1965.7523 -0.72616593 -0.76070275 -0.42665831 -0.99113672 -1965.7523 0 680400 -1965.7523 -1965.7523 -0.032167942 0.026711826 -0.066754318 -0.056461333 -1965.7523 0 680500 -1965.7523 -1965.7523 0.022249062 0.090777327 0.14566509 -0.16969523 -1965.7523 0 680600 -1965.7523 -1965.7523 -0.0045167633 -0.0047977306 -0.0036394998 -0.0051130593 -1965.7523 0 680700 -1965.7523 -1965.7523 -8.8371581e-05 -0.00017350678 -0.00031418109 0.00022257313 -1965.7523 0 680730 -1965.7523 -1965.7523 -3.3931549e-05 -3.6699066e-05 -4.5390714e-05 -1.9704868e-05 -1965.7523 0 Loop time of 3.6585 on 1 procs for 1037 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 = -1965.64341366 -1965.75232939 -1965.75232939 Force two-norm initial, final = 17.362 5.81779e-08 Force max component initial, final = 16.5918 3.94493e-08 Final line search alpha, max atom move = 1 3.94493e-08 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7948 | 2.7948 | 2.7948 | 0.0 | 76.39 Neigh | 0.36861 | 0.36861 | 0.36861 | 0.0 | 10.08 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 2.76 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.03 Other | | 0.3926 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 680730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680730 -1966.8772 -1966.8772 -6725.8334 799.71054 -592.58213 -20384.629 -1966.8772 0 680800 -1967.0022 -1967.0022 -297.05541 -272.59888 256.99161 -875.55897 -1967.0022 0 680900 -1967.0045 -1967.0045 193.4205 127.82001 350.06975 102.37175 -1967.0045 0 681000 -1967.0046 -1967.0046 -9.9793883 13.117773 11.446875 -54.502813 -1967.0046 0 681100 -1967.0046 -1967.0046 -0.95046234 -3.3973932 0.55914562 -0.013139419 -1967.0046 0 681200 -1967.0046 -1967.0046 -0.13143981 -0.1477537 0.52102136 -0.7675871 -1967.0046 0 681300 -1967.0046 -1967.0046 -0.30864235 0.081127514 -0.32270529 -0.68434928 -1967.0046 0 681400 -1967.0046 -1967.0046 -0.13021055 0.45428532 -0.84517706 0.00026010472 -1967.0046 0 681500 -1967.0046 -1967.0046 0.01650692 0.59125342 -0.18050327 -0.36122939 -1967.0046 0 681600 -1967.0046 -1967.0046 -0.0044501364 -0.0035509311 -0.0019698396 -0.0078296385 -1967.0046 0 681700 -1967.0046 -1967.0046 -7.3832981e-07 -1.3467244e-05 -8.1878715e-06 1.9440126e-05 -1967.0046 0 681800 -1967.0046 -1967.0046 4.0534846e-08 -2.5143812e-08 -5.0974706e-08 1.9772306e-07 -1967.0046 0 681846 -1967.0046 -1967.0046 2.5270659e-08 -1.0531534e-07 4.6666145e-08 1.3446117e-07 -1967.0046 0 Loop time of 3.75024 on 1 procs for 1116 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 = -1966.87715103 -1967.00463802 -1967.00463802 Force two-norm initial, final = 18.5493 2.33266e-10 Force max component initial, final = 17.7154 1.1686e-10 Final line search alpha, max atom move = 1 1.1686e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8893 | 2.8893 | 2.8893 | 0.0 | 77.04 Neigh | 0.44097 | 0.44097 | 0.44097 | 0.0 | 11.76 Comm | 0.15459 | 0.15459 | 0.15459 | 0.0 | 4.12 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.03 Other | | 0.2639 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 681846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681846 -1968.1832 -1968.1832 -6963.6147 397.70572 -462.00874 -20826.541 -1968.1832 0 681900 -1968.3131 -1968.3131 820.60726 89.962025 1150.7723 1221.0875 -1968.3131 0 682000 -1968.3189 -1968.3189 -18.771912 -23.047917 -31.2631 -2.0047182 -1968.3189 0 682100 -1968.3189 -1968.3189 -27.066966 7.1029753 -52.006872 -36.297002 -1968.3189 0 682200 -1968.3189 -1968.3189 -15.629866 -21.812072 13.309016 -38.386544 -1968.3189 0 682300 -1968.3189 -1968.3189 -2.1599438 -2.6523177 -1.1197774 -2.7077362 -1968.3189 0 682400 -1968.3189 -1968.3189 0.068498323 0.021116088 0.12051105 0.063867834 -1968.3189 0 682500 -1968.3189 -1968.3189 0.0065420544 -0.00319656 0.01608111 0.0067416134 -1968.3189 0 682600 -1968.3189 -1968.3189 0.0079873438 0.013284124 -0.012915818 0.023593725 -1968.3189 0 682700 -1968.3189 -1968.3189 -5.0325009e-05 -4.3325564e-05 -4.1538231e-05 -6.6111232e-05 -1968.3189 0 682800 -1968.3189 -1968.3189 -3.0362967e-07 -2.3484717e-07 -6.1649741e-07 -5.9544435e-08 -1968.3189 0 682873 -1968.3189 -1968.3189 2.3178198e-08 7.1577958e-08 -4.6848972e-09 2.6415342e-09 -1968.3189 0 Loop time of 3.51782 on 1 procs for 1027 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 = -1968.18324171 -1968.3189343 -1968.3189343 Force two-norm initial, final = 18.9519 8.47745e-11 Force max component initial, final = 18.0902 6.21341e-11 Final line search alpha, max atom move = 1 6.21341e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5582 | 2.5582 | 2.5582 | 0.0 | 72.72 Neigh | 0.49277 | 0.49277 | 0.49277 | 0.0 | 14.01 Comm | 0.123 | 0.123 | 0.123 | 0.0 | 3.50 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.03 Other | | 0.3425 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 682873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682873 -1969.468 -1969.468 -6730.161 -167.80771 -189.65472 -19833.021 -1969.468 0 682900 -1969.5805 -1969.5805 -2728.27 -85.487544 -3745.5731 -4353.7493 -1969.5805 0 683000 -1969.5919 -1969.5919 146.4197 170.58806 123.1844 145.48665 -1969.5919 0 683100 -1969.5922 -1969.5922 -1.9882204 104.27569 -33.625475 -76.614875 -1969.5922 0 683200 -1969.5922 -1969.5922 -46.581685 -38.275736 -57.636513 -43.832804 -1969.5922 0 683300 -1969.5922 -1969.5922 1.7193936 1.7527831 1.7574062 1.6479915 -1969.5922 0 683400 -1969.5922 -1969.5922 -0.017332004 1.4420075 -1.8363311 0.34232751 -1969.5922 0 683500 -1969.5922 -1969.5922 -0.31445768 -0.17583092 -0.43962336 -0.32791875 -1969.5922 0 683600 -1969.5922 -1969.5922 -0.01186603 -0.030214519 -0.037585517 0.032201945 -1969.5922 0 683700 -1969.5922 -1969.5922 -0.015788706 -0.017550348 -0.027421303 -0.0023944675 -1969.5922 0 683800 -1969.5922 -1969.5922 3.8909329e-05 -0.00011480661 0.0010837686 -0.00085223404 -1969.5922 0 683900 -1969.5922 -1969.5922 8.9277027e-06 1.4918767e-05 -6.3544972e-06 1.8218838e-05 -1969.5922 0 683908 -1969.5922 -1969.5922 -1.7566588e-05 -1.4779995e-05 -2.5081138e-05 -1.2838631e-05 -1969.5922 0 Loop time of 3.55929 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 = -1969.46804649 -1969.59218255 -1969.59218255 Force two-norm initial, final = 18.0522 2.76506e-08 Force max component initial, final = 17.2184 2.17652e-08 Final line search alpha, max atom move = 1 2.17652e-08 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6242 | 2.6242 | 2.6242 | 0.0 | 73.73 Neigh | 0.44978 | 0.44978 | 0.44978 | 0.0 | 12.64 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 3.56 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.03 Other | | 0.357 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 212 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 : 683908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683908 -1970.5828 -1970.5828 -5750.7447 -914.45515 381.37427 -16719.153 -1970.5828 0 684000 -1970.6705 -1970.6705 -158.16351 -247.29836 203.13397 -430.32613 -1970.6705 0 684100 -1970.6708 -1970.6708 -12.255819 5.9648135 -34.098548 -8.6337218 -1970.6708 0 684200 -1970.6708 -1970.6708 -17.711988 -1.7970533 -23.65437 -27.684542 -1970.6708 0 684300 -1970.6708 -1970.6708 -3.5738947 -3.1127605 4.4826911 -12.091615 -1970.6708 0 684400 -1970.6708 -1970.6708 -0.45484612 -2.5090747 -1.1687258 2.3132622 -1970.6708 0 684500 -1970.6708 -1970.6708 0.88849879 0.74101292 0.55645763 1.3680258 -1970.6708 0 684600 -1970.6708 -1970.6708 1.1172865 1.5024523 1.5343342 0.31507308 -1970.6708 0 684700 -1970.6708 -1970.6708 0.024275143 -0.0041626336 0.059830585 0.017157479 -1970.6708 0 684800 -1970.6708 -1970.6708 0.011411453 -0.021924722 0.031216554 0.024942528 -1970.6708 0 684801 -1970.6708 -1970.6708 -0.096115706 -0.13322328 -0.052057708 -0.10306612 -1970.6708 0 Loop time of 3.12397 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 = -1970.58283622 -1970.6707842 -1970.6707842 Force two-norm initial, final = 15.2486 0.000156111 Force max component initial, final = 14.5081 0.000115549 Final line search alpha, max atom move = 1 0.000115549 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3889 | 2.3889 | 2.3889 | 0.0 | 76.47 Neigh | 0.42619 | 0.42619 | 0.42619 | 0.0 | 13.64 Comm | 0.075428 | 0.075428 | 0.075428 | 0.0 | 2.41 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.03 Other | | 0.2323 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 684801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684801 -1971.3396 -1971.3396 -3783.8776 -1664.7534 1178.6241 -10865.503 -1971.3396 0 684900 -1971.3766 -1971.3766 -298.28141 -291.67386 -298.72485 -304.44553 -1971.3766 0 685000 -1971.3767 -1971.3767 45.605785 30.156065 85.947328 20.713962 -1971.3767 0 685100 -1971.3767 -1971.3767 3.599261 9.6719219 -6.611077 7.7369382 -1971.3767 0 685200 -1971.3767 -1971.3767 1.4315921 1.4835122 2.0260631 0.78520096 -1971.3767 0 685300 -1971.3767 -1971.3767 0.096056224 -0.402939 0.4729256 0.21818208 -1971.3767 0 685400 -1971.3767 -1971.3767 -0.0032207524 0.0081066325 -0.011476863 -0.0062920266 -1971.3767 0 685500 -1971.3767 -1971.3767 -4.9922785e-05 -0.00020152658 -0.00016021472 0.00021197295 -1971.3767 0 685600 -1971.3767 -1971.3767 9.2860414e-08 6.293756e-08 1.7448487e-07 4.1158811e-08 -1971.3767 0 685629 -1971.3767 -1971.3767 1.7358205e-07 3.8326884e-07 1.1566698e-07 2.1810328e-08 -1971.3767 0 Loop time of 2.79074 on 1 procs for 828 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 = -1971.33964266 -1971.37671191 -1971.37671191 Force two-norm initial, final = 10.0696 3.62536e-10 Force max component initial, final = 9.42491 3.32367e-10 Final line search alpha, max atom move = 1 3.32367e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1049 | 2.1049 | 2.1049 | 0.0 | 75.42 Neigh | 0.30073 | 0.30073 | 0.30073 | 0.0 | 10.78 Comm | 0.092679 | 0.092679 | 0.092679 | 0.0 | 3.32 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.03 Other | | 0.2913 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 685629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685629 -1971.58 -1971.58 -1210.2227 -2396.7575 1962.3069 -3196.2175 -1971.58 0 685700 -1971.5832 -1971.5832 -55.182181 -89.959171 63.945906 -139.53328 -1971.5832 0 685800 -1971.5833 -1971.5833 -4.2984006 -3.4468228 -3.790506 -5.657873 -1971.5833 0 685900 -1971.5833 -1971.5833 -2.7964542 -5.8518822 -2.5568355 0.019355245 -1971.5833 0 686000 -1971.5833 -1971.5833 0.49073534 0.17332381 0.35122221 0.94766001 -1971.5833 0 686100 -1971.5833 -1971.5833 -0.037749492 -0.21190265 0.28728407 -0.18862989 -1971.5833 0 686200 -1971.5833 -1971.5833 0.26061486 0.21170633 0.32754946 0.2425888 -1971.5833 0 686300 -1971.5833 -1971.5833 -0.021371505 0.012463725 -0.029736652 -0.046841587 -1971.5833 0 686400 -1971.5833 -1971.5833 -0.045768815 -0.059618421 -0.066464605 -0.011223418 -1971.5833 0 686500 -1971.5833 -1971.5833 0.012776122 0.016396049 0.0072492239 0.014683092 -1971.5833 0 686600 -1971.5833 -1971.5833 -0.0077143349 -0.010594487 0.0046871083 -0.017235626 -1971.5833 0 686676 -1971.5833 -1971.5833 0.0012451855 0.00088407013 0.0019476118 0.00090387462 -1971.5833 0 Loop time of 3.32949 on 1 procs for 1047 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 = -1971.58004189 -1971.58325355 -1971.58325355 Force two-norm initial, final = 3.96506 2.6934e-06 Force max component initial, final = 2.77178 1.68871e-06 Final line search alpha, max atom move = 1 1.68871e-06 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7162 | 2.7162 | 2.7162 | 0.0 | 81.58 Neigh | 0.2035 | 0.2035 | 0.2035 | 0.0 | 6.11 Comm | 0.097313 | 0.097313 | 0.097313 | 0.0 | 2.92 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.03 Other | | 0.3112 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 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 : 686676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686676 -1971.2833 -1971.2833 1581.3418 -3002.176 2788.0517 4958.1495 -1971.2833 0 686700 -1971.2901 -1971.2901 -50.029583 -79.462728 -250.54087 179.91485 -1971.2901 0 686800 -1971.2907 -1971.2907 38.690197 52.845227 60.299361 2.9260024 -1971.2907 0 686900 -1971.2907 -1971.2907 -8.0036605 -10.414329 -31.788923 18.192271 -1971.2907 0 687000 -1971.2907 -1971.2907 0.92377286 1.5044924 -0.35678384 1.62361 -1971.2907 0 687100 -1971.2907 -1971.2907 1.520223 2.751548 0.434428 1.3746929 -1971.2907 0 687200 -1971.2907 -1971.2907 -0.0029681375 -0.011982779 -0.034782005 0.037860372 -1971.2907 0 687300 -1971.2907 -1971.2907 0.0020476512 0.0024737488 0.0004869027 0.0031823021 -1971.2907 0 687394 -1971.2907 -1971.2907 -5.9638846e-06 -1.5103507e-06 -2.0623575e-06 -1.4318946e-05 -1971.2907 0 Loop time of 2.49679 on 1 procs for 718 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 = -1971.28326886 -1971.29072466 -1971.29072466 Force two-norm initial, final = 5.75406 9.26429e-08 Force max component initial, final = 4.29942 1.83774e-08 Final line search alpha, max atom move = 1 1.83774e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7886 | 1.7886 | 1.7886 | 0.0 | 71.64 Neigh | 0.31092 | 0.31092 | 0.31092 | 0.0 | 12.45 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 4.14 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.03 Other | | 0.293 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 687394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687394 -1970.5836 -1970.5836 3881.4044 -3231.7839 3312.7623 11563.235 -1970.5836 0 687400 -1970.609 -1970.609 350.59583 -1507.8834 2985.8363 -426.16544 -1970.609 0 687500 -1970.6207 -1970.6207 29.619691 351.96733 52.62912 -315.73737 -1970.6207 0 687600 -1970.6209 -1970.6209 -106.62732 -72.637204 -104.15232 -143.09243 -1970.6209 0 687700 -1970.6209 -1970.6209 -0.36495904 0.50460004 3.2165912 -4.8160684 -1970.6209 0 687800 -1970.6209 -1970.6209 -0.55881657 -0.12767313 -0.68764033 -0.86113625 -1970.6209 0 687900 -1970.6209 -1970.6209 0.20602965 0.3521132 0.13986041 0.12611533 -1970.6209 0 688000 -1970.6209 -1970.6209 0.09727755 -0.025976071 0.30137264 0.016436084 -1970.6209 0 688093 -1970.6209 -1970.6209 0.1186665 0.14022853 0.0024043754 0.21336659 -1970.6209 0 Loop time of 2.53053 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 = -1970.58360967 -1970.62088855 -1970.62088855 Force two-norm initial, final = 11.2907 0.000222452 Force max component initial, final = 10.0279 0.000185025 Final line search alpha, max atom move = 1 0.000185025 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8489 | 1.8489 | 1.8489 | 0.0 | 73.06 Neigh | 0.34889 | 0.34889 | 0.34889 | 0.0 | 13.79 Comm | 0.07676 | 0.07676 | 0.07676 | 0.0 | 3.03 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.03 Other | | 0.255 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 688093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688093 -1969.6829 -1969.6829 5389.8813 -3056.3514 3447.1436 15778.852 -1969.6829 0 688100 -1969.7269 -1969.7269 142.03122 587.01413 -1273.9049 1112.9844 -1969.7269 0 688200 -1969.7473 -1969.7473 -190.09484 509.88727 -962.07301 -118.09877 -1969.7473 0 688300 -1969.7475 -1969.7475 -14.075221 21.134276 -56.370665 -6.9892732 -1969.7475 0 688400 -1969.7475 -1969.7475 -1.0353036 -2.8314449 -4.8729081 4.5984422 -1969.7475 0 688500 -1969.7475 -1969.7475 -0.9179962 -2.5930022 3.8811956 -4.042182 -1969.7475 0 688560 -1969.7475 -1969.7475 -0.35969034 0.71539846 -1.0989758 -0.69549369 -1969.7475 0 Loop time of 1.83149 on 1 procs for 467 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 = -1969.68288514 -1969.7474855 -1969.7474855 Force two-norm initial, final = 14.9156 0.00129963 Force max component initial, final = 13.6869 0.000953478 Final line search alpha, max atom move = 1 0.000953478 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2656 | 1.2656 | 1.2656 | 0.0 | 69.10 Neigh | 0.36342 | 0.36342 | 0.36342 | 0.0 | 19.84 Comm | 0.079711 | 0.079711 | 0.079711 | 0.0 | 4.35 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.03 Other | | 0.1221 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 688560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688560 -1968.7442 -1968.7442 5750.7812 -2894.8906 3247.2015 16900.033 -1968.7442 0 688600 -1968.8133 -1968.8133 -189.36575 -220.96528 -79.658933 -267.47305 -1968.8133 0 688700 -1968.8176 -1968.8176 -195.55422 -188.15434 -516.72094 118.2126 -1968.8176 0 688800 -1968.8177 -1968.8177 -8.425788 -5.042948 -14.03545 -6.1989661 -1968.8177 0 688900 -1968.8177 -1968.8177 -19.369916 -23.449469 -36.64501 1.9847319 -1968.8177 0 689000 -1968.8177 -1968.8177 1.2081546 1.2538966 0.60788771 1.7626796 -1968.8177 0 689100 -1968.8177 -1968.8177 -0.23528303 -0.51058875 -0.057987413 -0.13727293 -1968.8177 0 689200 -1968.8177 -1968.8177 -0.0058736079 -0.00079876763 -0.0068757471 -0.0099463089 -1968.8177 0 689300 -1968.8177 -1968.8177 0.0016208589 -0.0041051054 0.0020831729 0.0068845092 -1968.8177 0 689400 -1968.8177 -1968.8177 -0.00022312686 -0.00042972135 -0.00011239219 -0.00012726706 -1968.8177 0 689500 -1968.8177 -1968.8177 1.8538626e-07 2.1666864e-07 3.9997481e-07 -6.0484652e-08 -1968.8177 0 689565 -1968.8177 -1968.8177 -7.5360878e-08 -5.8692343e-08 -8.6628904e-08 -8.0761386e-08 -1968.8177 0 Loop time of 3.40016 on 1 procs for 1005 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 = -1968.74418866 -1968.81765651 -1968.81765651 Force two-norm initial, final = 15.8539 1.17487e-10 Force max component initial, final = 14.664 7.51873e-11 Final line search alpha, max atom move = 1 7.51873e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4968 | 2.4968 | 2.4968 | 0.0 | 73.43 Neigh | 0.42894 | 0.42894 | 0.42894 | 0.0 | 12.62 Comm | 0.1436 | 0.1436 | 0.1436 | 0.0 | 4.22 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.03 Other | | 0.3295 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 689565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689565 -1967.8682 -1967.8682 5563.9436 -2580.39 2844.4837 16427.737 -1967.8682 0 689600 -1967.9309 -1967.9309 -961.89302 -829.73912 -2643.6287 587.68877 -1967.9309 0 689700 -1967.9356 -1967.9356 -95.290296 -44.810025 -200.06264 -40.998218 -1967.9356 0 689800 -1967.9357 -1967.9357 -5.7105724 0.81701581 1.9436342 -19.892367 -1967.9357 0 689900 -1967.9357 -1967.9357 -1.4335352 -1.6622419 0.62225602 -3.2606196 -1967.9357 0 690000 -1967.9357 -1967.9357 1.341177 3.928999 -1.4839823 1.5785144 -1967.9357 0 690100 -1967.9357 -1967.9357 -0.017424358 0.21041414 -0.065743451 -0.19694377 -1967.9357 0 690200 -1967.9357 -1967.9357 -0.012373242 0.13117945 -0.20615121 0.037852032 -1967.9357 0 690300 -1967.9357 -1967.9357 -0.002205911 -0.010361049 0.010050513 -0.0063071968 -1967.9357 0 690349 -1967.9357 -1967.9357 3.0595913e-05 -0.00054170084 0.00067929613 -4.5807545e-05 -1967.9357 0 Loop time of 2.72196 on 1 procs for 784 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.86820198 -1967.93566362 -1967.93566362 Force two-norm initial, final = 15.3124 7.66457e-07 Force max component initial, final = 14.2591 5.8979e-07 Final line search alpha, max atom move = 1 5.8979e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9841 | 1.9841 | 1.9841 | 0.0 | 72.89 Neigh | 0.43067 | 0.43067 | 0.43067 | 0.0 | 15.82 Comm | 0.083938 | 0.083938 | 0.083938 | 0.0 | 3.08 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.03 Other | | 0.2221 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 690349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690349 -1967.1077 -1967.1077 4874.5742 -2153.8796 2392.4058 14385.196 -1967.1077 0 690400 -1967.158 -1967.158 -2819.6188 -821.96763 -4776.4201 -2860.4685 -1967.158 0 690500 -1967.1601 -1967.1601 -6.7114486 5.5305553 -6.4516101 -19.213291 -1967.1601 0 690600 -1967.1601 -1967.1601 2.9247743 4.9520687 2.2465405 1.5757138 -1967.1601 0 690700 -1967.1601 -1967.1601 -6.362894 -10.611703 -6.7795216 -1.6974574 -1967.1601 0 690800 -1967.1601 -1967.1601 -0.83363564 -0.028166653 -0.29819761 -2.1745427 -1967.1601 0 690900 -1967.1601 -1967.1601 0.063319789 -0.068718042 0.078029498 0.18064791 -1967.1601 0 691000 -1967.1601 -1967.1601 0.0048044367 0.03639939 -0.0093221056 -0.012663974 -1967.1601 0 691100 -1967.1601 -1967.1601 0.00022447476 0.001449567 0.0015980357 -0.0023741784 -1967.1601 0 691200 -1967.1601 -1967.1601 1.0768065e-06 1.7522836e-06 2.0460315e-06 -5.6789546e-07 -1967.1601 0 691300 -1967.1601 -1967.1601 1.7384241e-08 -1.5241055e-07 -3.2712795e-08 2.3727607e-07 -1967.1601 0 691337 -1967.1601 -1967.1601 -8.6558992e-08 -2.1575053e-07 -2.0470073e-10 -4.3721739e-08 -1967.1601 0 Loop time of 3.4141 on 1 procs for 988 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 = -1967.10772556 -1967.16014021 -1967.16014021 Force two-norm initial, final = 13.3873 1.94177e-10 Force max component initial, final = 12.4905 1.87404e-10 Final line search alpha, max atom move = 1 1.87404e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6429 | 2.6429 | 2.6429 | 0.0 | 77.41 Neigh | 0.36955 | 0.36955 | 0.36955 | 0.0 | 10.82 Comm | 0.10515 | 0.10515 | 0.10515 | 0.0 | 3.08 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.03 Other | | 0.2952 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 188 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691337 -1966.4879 -1966.4879 4020.1503 -1699.803 1892.5555 11867.699 -1966.4879 0 691400 -1966.5224 -1966.5224 -673.56829 -468.05881 -1559.5759 6.9298031 -1966.5224 0 691500 -1966.5237 -1966.5237 16.573297 -44.612508 5.9597284 88.37267 -1966.5237 0 691600 -1966.5237 -1966.5237 -6.2719026 -12.92388 -12.959483 7.0676556 -1966.5237 0 691700 -1966.5237 -1966.5237 -9.8929084 -5.396739 -14.635586 -9.6464003 -1966.5237 0 691800 -1966.5237 -1966.5237 -0.24184327 -0.31921462 0.71369781 -1.120013 -1966.5237 0 691900 -1966.5237 -1966.5237 0.52611697 0.90922112 0.079988129 0.58914165 -1966.5237 0 692000 -1966.5237 -1966.5237 -0.043505519 -0.13114455 0.055600846 -0.05497285 -1966.5237 0 692100 -1966.5237 -1966.5237 -0.041684433 -0.070692718 -0.0061424741 -0.048218107 -1966.5237 0 692200 -1966.5237 -1966.5237 0.0024903891 0.0018381374 0.002877454 0.002755576 -1966.5237 0 692300 -1966.5237 -1966.5237 -1.7049091e-05 -2.8071759e-05 1.2859797e-05 -3.5935312e-05 -1966.5237 0 692400 -1966.5237 -1966.5237 3.6887328e-08 4.1105525e-07 2.4137901e-07 -5.4177228e-07 -1966.5237 0 692470 -1966.5237 -1966.5237 1.8435838e-07 1.5740702e-07 3.4323429e-07 5.2433819e-08 -1966.5237 0 Loop time of 3.74352 on 1 procs for 1133 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 = -1966.48793752 -1966.52367176 -1966.52367176 Force two-norm initial, final = 11.0186 3.43326e-10 Force max component initial, final = 10.3077 2.98186e-10 Final line search alpha, max atom move = 1 2.98186e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9791 | 2.9791 | 2.9791 | 0.0 | 79.58 Neigh | 0.35914 | 0.35914 | 0.35914 | 0.0 | 9.59 Comm | 0.1392 | 0.1392 | 0.1392 | 0.0 | 3.72 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.03 Other | | 0.2647 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 692470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692470 -1966.02 -1966.02 3064.4593 -1281.893 1423.7331 9051.5378 -1966.02 0 692500 -1966.0393 -1966.0393 -31.483208 -276.35066 170.24117 11.65986 -1966.0393 0 692600 -1966.0407 -1966.0407 -30.908522 -30.22394 -118.59614 56.094511 -1966.0407 0 692700 -1966.0407 -1966.0407 -5.173775 -20.367264 1.3994979 3.4464412 -1966.0407 0 692800 -1966.0408 -1966.0408 -12.421412 -11.33588 -12.123758 -13.804598 -1966.0408 0 692900 -1966.0408 -1966.0408 -0.61787527 -0.9964113 -0.21895682 -0.63825767 -1966.0408 0 693000 -1966.0408 -1966.0408 0.019095941 -0.27676551 0.2444434 0.08960993 -1966.0408 0 693100 -1966.0408 -1966.0408 -0.076863072 0.15664941 -0.47289784 0.085659208 -1966.0408 0 693200 -1966.0408 -1966.0408 0.05505174 0.051320324 0.058270838 0.055564058 -1966.0408 0 693203 -1966.0408 -1966.0408 0.055202051 0.030202981 0.07215881 0.063244363 -1966.0408 0 Loop time of 2.53781 on 1 procs for 733 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 = -1966.01997752 -1966.04075137 -1966.04075137 Force two-norm initial, final = 8.39257 0.000100078 Force max component initial, final = 7.86379 6.27015e-05 Final line search alpha, max atom move = 1 6.27015e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.819 | 1.819 | 1.819 | 0.0 | 71.68 Neigh | 0.32581 | 0.32581 | 0.32581 | 0.0 | 12.84 Comm | 0.1695 | 0.1695 | 0.1695 | 0.0 | 6.68 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.03 Other | | 0.2225 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693203 -1965.7094 -1965.7094 1886.0633 -993.20829 859.52097 5791.8773 -1965.7094 0 693300 -1965.7184 -1965.7184 23.390154 48.348657 -67.803098 89.624902 -1965.7184 0 693400 -1965.7185 -1965.7185 -8.5371116 -10.832709 -7.7879515 -6.9906743 -1965.7185 0 693500 -1965.7185 -1965.7185 -0.51262789 -6.6719909 0.99872585 4.1353813 -1965.7185 0 693600 -1965.7185 -1965.7185 0.055529157 0.10478892 0.031618563 0.030179987 -1965.7185 0 693700 -1965.7185 -1965.7185 0.015835229 -0.0062341272 0.070566131 -0.016826316 -1965.7185 0 693800 -1965.7185 -1965.7185 0.00033036296 0.00045676318 0.00048086285 5.3462868e-05 -1965.7185 0 693828 -1965.7185 -1965.7185 -4.5499944e-05 -0.00052224305 0.00014172221 0.00024402101 -1965.7185 0 Loop time of 2.21293 on 1 procs for 625 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 = -1965.70938089 -1965.7185192 -1965.7185192 Force two-norm initial, final = 5.39986 5.29955e-07 Force max component initial, final = 5.03288 4.53876e-07 Final line search alpha, max atom move = 1 4.53876e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6532 | 1.6532 | 1.6532 | 0.0 | 74.71 Neigh | 0.28974 | 0.28974 | 0.28974 | 0.0 | 13.09 Comm | 0.062076 | 0.062076 | 0.062076 | 0.0 | 2.81 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.03 Other | | 0.207 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 693828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693828 -1965.5575 -1965.5575 926.34569 -415.37982 417.47118 2776.9457 -1965.5575 0 693900 -1965.5597 -1965.5597 -63.398946 34.265594 4.0606747 -228.52311 -1965.5597 0 694000 -1965.5597 -1965.5597 -1.9417142 4.1618798 -8.9111886 -1.0758337 -1965.5597 0 694100 -1965.5597 -1965.5597 1.2122833 0.80863437 0.36089985 2.4673156 -1965.5597 0 694200 -1965.5597 -1965.5597 0.62589633 0.03428018 0.80695336 1.0364555 -1965.5597 0 694300 -1965.5597 -1965.5597 0.023588879 0.14912857 -0.15130873 0.072946796 -1965.5597 0 694398 -1965.5597 -1965.5597 0.007291508 0.010728039 0.0092978114 0.0018486734 -1965.5597 0 Loop time of 1.87818 on 1 procs for 570 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 = -1965.55748374 -1965.55970445 -1965.55970445 Force two-norm initial, final = 2.58835 1.34596e-05 Force max component initial, final = 2.41336 9.32409e-06 Final line search alpha, max atom move = 1 9.32409e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 75.29 Neigh | 0.15844 | 0.15844 | 0.15844 | 0.0 | 8.44 Comm | 0.071023 | 0.071023 | 0.071023 | 0.0 | 3.78 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.03 Other | | 0.2338 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 694398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694398 -1965.5633 -1965.5633 -14.251916 5.3662407 -5.7415298 -42.380458 -1965.5633 0 694400 -1965.5633 -1965.5633 -5.2188472 -7.8298747 -6.9661852 -0.86048168 -1965.5633 0 694500 -1965.5633 -1965.5633 -0.32195147 -0.29769321 -0.39228632 -0.27587487 -1965.5633 0 694557 -1965.5633 -1965.5633 0.034393735 -0.036996921 -0.22006224 0.36024036 -1965.5633 0 Loop time of 0.492136 on 1 procs for 159 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 = -1965.56328199 -1965.56328235 -1965.56328235 Force two-norm initial, final = 0.0385098 0.000463785 Force max component initial, final = 0.036834 0.000313094 Final line search alpha, max atom move = 1 0.000313094 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39279 | 0.39279 | 0.39279 | 0.0 | 79.81 Neigh | 0.0083632 | 0.0083632 | 0.0083632 | 0.0 | 1.70 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 2.66 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Other | | 0.07772 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694557 -1965.7276 -1965.7276 -949.91011 428.03336 -433.37283 -2844.3909 -1965.7276 0 694600 -1965.7298 -1965.7298 39.470435 54.551584 409.34963 -345.4899 -1965.7298 0 694700 -1965.7299 -1965.7299 21.50251 14.048752 37.62282 12.835958 -1965.7299 0 694800 -1965.73 -1965.73 -0.7878577 -0.66992931 -0.95389412 -0.73974965 -1965.73 0 694900 -1965.73 -1965.73 0.31477372 0.04026284 0.070234351 0.83382397 -1965.73 0 695000 -1965.73 -1965.73 0.0011545113 0.13047098 -0.012507077 -0.11450036 -1965.73 0 695100 -1965.73 -1965.73 0.011146433 -0.093357138 0.012461356 0.11433508 -1965.73 0 695200 -1965.73 -1965.73 -0.013814516 -0.01547966 0.0007720648 -0.026735951 -1965.73 0 695300 -1965.73 -1965.73 -0.0048946647 0.045757168 -0.057938939 -0.0025022223 -1965.73 0 695349 -1965.73 -1965.73 5.9369319e-05 5.1737881e-05 5.4474994e-05 7.1895082e-05 -1965.73 0 Loop time of 2.59755 on 1 procs for 792 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 = -1965.72763156 -1965.72995071 -1965.72995071 Force two-norm initial, final = 2.64588 1.50317e-07 Force max component initial, final = 2.47213 6.2486e-08 Final line search alpha, max atom move = 1 6.2486e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0369 | 2.0369 | 2.0369 | 0.0 | 78.42 Neigh | 0.16942 | 0.16942 | 0.16942 | 0.0 | 6.52 Comm | 0.13713 | 0.13713 | 0.13713 | 0.0 | 5.28 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.03 Other | | 0.253 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 695349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695349 -1966.0499 -1966.0499 -1869.3606 971.45383 -856.00107 -5723.5345 -1966.0499 0 695400 -1966.0585 -1966.0585 37.455444 -8.3719468 53.803514 66.934763 -1966.0585 0 695500 -1966.059 -1966.059 2.6056762 -6.0223996 3.700972 10.138456 -1966.059 0 695600 -1966.059 -1966.059 1.603697 9.6763481 2.091718 -6.956975 -1966.059 0 695700 -1966.059 -1966.059 -2.2262765 -2.988649 -0.74500957 -2.9451709 -1966.059 0 695800 -1966.059 -1966.059 -0.020186159 -0.1437871 -0.18223917 0.26546779 -1966.059 0 695900 -1966.059 -1966.059 0.00040035019 0.00015310864 -0.0013966035 0.0024445454 -1966.059 0 696000 -1966.059 -1966.059 5.0247064e-06 1.7118085e-05 8.9873401e-05 -9.1917366e-05 -1966.059 0 696041 -1966.059 -1966.059 -2.5919163e-07 8.4270845e-07 -6.5227845e-07 -9.6800489e-07 -1966.059 0 Loop time of 2.40664 on 1 procs for 692 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.04986088 -1966.05896026 -1966.05896026 Force two-norm initial, final = 5.32323 1.64397e-09 Force max component initial, final = 4.97413 8.41269e-10 Final line search alpha, max atom move = 1 8.41269e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7917 | 1.7917 | 1.7917 | 0.0 | 74.45 Neigh | 0.3201 | 0.3201 | 0.3201 | 0.0 | 13.30 Comm | 0.071131 | 0.071131 | 0.071131 | 0.0 | 2.96 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.03 Other | | 0.2228 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 696041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696041 -1966.528 -1966.528 -2796.0557 1177.907 -1229.7237 -8336.3505 -1966.528 0 696100 -1966.5474 -1966.5474 9.226052 -382.55864 -312.19493 722.43172 -1966.5474 0 696200 -1966.5478 -1966.5478 -14.603347 10.247776 0.20236852 -54.260187 -1966.5478 0 696300 -1966.5478 -1966.5478 -3.7074561 -7.6525788 3.3105625 -6.7803519 -1966.5478 0 696400 -1966.5478 -1966.5478 -2.224303 -1.3195298 -0.29188466 -5.0614945 -1966.5478 0 696500 -1966.5478 -1966.5478 0.23504446 0.11631622 -0.10275848 0.69157563 -1966.5478 0 696600 -1966.5478 -1966.5478 -0.05523404 -0.0041839721 0.0016887772 -0.16320692 -1966.5478 0 696700 -1966.5478 -1966.5478 0.0044844296 0.018897431 0.014857062 -0.020301205 -1966.5478 0 696800 -1966.5478 -1966.5478 0.0017682545 0.004530567 0.0052794275 -0.0045052309 -1966.5478 0 696900 -1966.5478 -1966.5478 -3.6174021e-05 -0.00010488631 -1.0695099e-06 -2.5662435e-06 -1966.5478 0 697000 -1966.5478 -1966.5478 4.9001348e-06 6.2193406e-06 4.4581093e-06 4.0229545e-06 -1966.5478 0 697018 -1966.5478 -1966.5478 6.088854e-08 2.9886537e-08 1.4183237e-07 1.0946716e-08 -1966.5478 0 Loop time of 3.18553 on 1 procs for 977 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.52798614 -1966.54781479 -1966.54781479 Force two-norm initial, final = 7.72507 3.32794e-10 Force max component initial, final = 7.24387 1.23223e-10 Final line search alpha, max atom move = 1 1.23223e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5896 | 2.5896 | 2.5896 | 0.0 | 81.29 Neigh | 0.28755 | 0.28755 | 0.28755 | 0.0 | 9.03 Comm | 0.084867 | 0.084867 | 0.084867 | 0.0 | 2.66 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.03 Other | | 0.2222 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 697018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697018 -1967.1569 -1967.1569 -3560.0451 1621.5801 -1578.1108 -10723.604 -1967.1569 0 697100 -1967.1894 -1967.1894 105.94582 -210.16941 580.93882 -52.931958 -1967.1894 0 697200 -1967.1904 -1967.1904 -1.1326404 14.51879 5.4821622 -23.398874 -1967.1904 0 697300 -1967.1904 -1967.1904 0.0018745673 -0.65662355 -1.4246665 2.0869138 -1967.1904 0 697400 -1967.1904 -1967.1904 9.5427327 11.689891 9.0349419 7.9033658 -1967.1904 0 697500 -1967.1904 -1967.1904 1.7133746 1.9232467 2.515522 0.70135522 -1967.1904 0 697600 -1967.1904 -1967.1904 0.18866811 -0.022932883 0.25322309 0.33571413 -1967.1904 0 697700 -1967.1904 -1967.1904 0.072795318 0.088124938 0.10572345 0.024537568 -1967.1904 0 697800 -1967.1904 -1967.1904 -0.0002450623 0.0011968844 -0.0028674558 0.00093538446 -1967.1904 0 697900 -1967.1904 -1967.1904 -2.1241802e-05 -2.4288136e-05 -2.0416373e-05 -1.9020896e-05 -1967.1904 0 698000 -1967.1904 -1967.1904 -1.572934e-07 -1.8564351e-08 -3.3417495e-07 -1.1914091e-07 -1967.1904 0 698022 -1967.1904 -1967.1904 1.5238767e-07 7.6400583e-08 2.2359166e-07 1.5717077e-07 -1967.1904 0 Loop time of 3.46966 on 1 procs for 1004 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 = -1967.15692846 -1967.19041778 -1967.19041778 Force two-norm initial, final = 9.95184 3.17391e-10 Force max component initial, final = 9.31639 1.94206e-10 Final line search alpha, max atom move = 1 1.94206e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5967 | 2.5967 | 2.5967 | 0.0 | 74.84 Neigh | 0.4831 | 0.4831 | 0.4831 | 0.0 | 13.92 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 3.08 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.03 Other | | 0.2817 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 698022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698022 -1967.9225 -1967.9225 -4351.1907 1880.0818 -2098.2123 -12835.442 -1967.9225 0 698100 -1967.9703 -1967.9703 274.3046 4.7749849 458.46357 359.67526 -1967.9703 0 698200 -1967.9712 -1967.9712 18.989548 -14.269649 35.000678 36.237615 -1967.9712 0 698300 -1967.9712 -1967.9712 5.8314568 15.723307 23.1907 -21.419636 -1967.9712 0 698400 -1967.9712 -1967.9712 -0.24922044 -0.22465251 -0.29991784 -0.22309096 -1967.9712 0 698500 -1967.9712 -1967.9712 -0.082864253 0.036597803 -0.21691462 -0.068275944 -1967.9712 0 698600 -1967.9712 -1967.9712 -0.042583228 -0.099974274 -0.015752295 -0.012023115 -1967.9712 0 698700 -1967.9712 -1967.9712 -0.06170739 -0.12252255 -0.0052746107 -0.057325007 -1967.9712 0 698800 -1967.9712 -1967.9712 -0.0043145696 -0.016171559 0.008377835 -0.0051499848 -1967.9712 0 698900 -1967.9712 -1967.9712 -7.5549656e-05 -0.00063153318 0.00018266218 0.00022222203 -1967.9712 0 699000 -1967.9712 -1967.9712 -1.1512263e-06 -3.7763475e-07 -4.0820566e-06 1.0060124e-06 -1967.9712 0 699100 -1967.9712 -1967.9712 9.2686361e-08 9.8385906e-08 -6.5484784e-09 1.8622165e-07 -1967.9712 0 699118 -1967.9712 -1967.9712 2.7925914e-08 -2.8968757e-08 8.2455058e-09 1.0450099e-07 -1967.9712 0 Loop time of 4.24943 on 1 procs for 1096 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 = -1967.92252065 -1967.97117039 -1967.97117039 Force two-norm initial, final = 11.9295 1.16224e-10 Force max component initial, final = 11.1482 9.07672e-11 Final line search alpha, max atom move = 1 9.07672e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.347 | 3.347 | 3.347 | 0.0 | 78.76 Neigh | 0.41769 | 0.41769 | 0.41769 | 0.0 | 9.83 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 2.62 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.03 Other | | 0.3718 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 699118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699118 -1968.7957 -1968.7957 -4851.8774 2227.4649 -2470.3549 -14312.742 -1968.7957 0 699200 -1968.856 -1968.856 -550.20148 -366.2178 -1199.7395 -84.647158 -1968.856 0 699300 -1968.8576 -1968.8576 -8.4025415 9.5245485 -15.83352 -18.898653 -1968.8576 0 699400 -1968.8576 -1968.8576 -4.3660347 4.7600351 -11.952176 -5.9059638 -1968.8576 0 699500 -1968.8576 -1968.8576 1.4827933 1.8666727 1.2438542 1.337853 -1968.8576 0 699600 -1968.8576 -1968.8576 0.42562892 0.40721743 0.0023076075 0.86736172 -1968.8576 0 699700 -1968.8576 -1968.8576 0.0013263733 -0.0034138153 -0.006050581 0.013443516 -1968.8576 0 699800 -1968.8576 -1968.8576 0.039888948 0.067885364 0.064594772 -0.012813291 -1968.8576 0 699900 -1968.8576 -1968.8576 -6.2510755e-06 -0.00017747679 0.00016742984 -8.7062783e-06 -1968.8576 0 700000 -1968.8576 -1968.8576 4.8046321e-07 4.7630615e-07 2.4824042e-07 7.1684306e-07 -1968.8576 0 700100 -1968.8576 -1968.8576 2.0364473e-07 4.9673619e-08 2.1418274e-08 5.3984231e-07 -1968.8576 0 700171 -1968.8576 -1968.8576 -4.7763984e-08 -3.8730529e-08 -3.2064236e-08 -7.2497186e-08 -1968.8576 0 Loop time of 4.7587 on 1 procs for 1053 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 = -1968.79571192 -1968.85761485 -1968.85761485 Force two-norm initial, final = 13.3389 8.98119e-11 Force max component initial, final = 12.4275 6.2951e-11 Final line search alpha, max atom move = 1 6.2951e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.555 | 3.555 | 3.555 | 0.0 | 74.71 Neigh | 0.58949 | 0.58949 | 0.58949 | 0.0 | 12.39 Comm | 0.23075 | 0.23075 | 0.23075 | 0.0 | 4.85 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.02 Other | | 0.3821 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 700171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700171 -1969.7229 -1969.7229 -5010.3267 2493.6049 -2785.8698 -14738.715 -1969.7229 0 700200 -1969.7846 -1969.7846 -1539.4103 -1375.1502 -3083.0649 -160.01573 -1969.7846 0 700300 -1969.7894 -1969.7894 158.10316 40.875976 284.54341 148.89009 -1969.7894 0 700400 -1969.7896 -1969.7896 0.69871943 44.021882 -51.197657 9.2719334 -1969.7896 0 700500 -1969.7896 -1969.7896 -1.9882088 -1.9564004 -3.6372303 -0.37099562 -1969.7896 0 700600 -1969.7896 -1969.7896 0.31969933 -0.16269447 -0.62246226 1.7442547 -1969.7896 0 700700 -1969.7896 -1969.7896 -0.027778764 -0.027912905 -0.023879125 -0.031544261 -1969.7896 0 700800 -1969.7896 -1969.7896 9.5736417e-05 -0.0052251168 0.0022326676 0.0032796585 -1969.7896 0 700900 -1969.7896 -1969.7896 -0.00076619803 -0.00076805847 -0.00077522702 -0.00075530861 -1969.7896 0 700983 -1969.7896 -1969.7896 1.6390428e-07 6.9985041e-08 2.1644749e-07 2.0528031e-07 -1969.7896 0 Loop time of 2.87215 on 1 procs for 812 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 = -1969.72288711 -1969.78959341 -1969.78959341 Force two-norm initial, final = 13.8073 3.57865e-10 Force max component initial, final = 12.793 1.87824e-10 Final line search alpha, max atom move = 1 1.87824e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1354 | 2.1354 | 2.1354 | 0.0 | 74.35 Neigh | 0.40833 | 0.40833 | 0.40833 | 0.0 | 14.22 Comm | 0.086749 | 0.086749 | 0.086749 | 0.0 | 3.02 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.03 Other | | 0.2405 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 700983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700983 -1970.6031 -1970.6031 -4654.2493 2694.242 -2979.639 -13677.351 -1970.6031 0 701000 -1970.6529 -1970.6529 1055.6111 1550.5003 -580.48312 2196.8161 -1970.6529 0 701100 -1970.6611 -1970.6611 -216.94625 249.5163 -685.16241 -215.19263 -1970.6611 0 701200 -1970.6617 -1970.6617 -19.303266 -6.1527702 -37.114614 -14.642414 -1970.6617 0 701300 -1970.6617 -1970.6617 11.62861 20.686342 12.632544 1.5669442 -1970.6617 0 701400 -1970.6617 -1970.6617 1.3686562 1.7623204 -0.7247973 3.0684455 -1970.6617 0 701500 -1970.6617 -1970.6617 -0.66520639 0.30121431 -1.8776233 -0.41921015 -1970.6617 0 701600 -1970.6617 -1970.6617 0.0036463467 0.35323149 -0.51822194 0.17592948 -1970.6617 0 701700 -1970.6617 -1970.6617 -0.057599749 0.18767659 -0.21102681 -0.14944902 -1970.6617 0 701800 -1970.6617 -1970.6617 -0.0012987666 0.0061498142 -0.00094176305 -0.0091043511 -1970.6617 0 701900 -1970.6617 -1970.6617 7.5041178e-06 5.7508755e-05 0.00015073036 -0.00018572676 -1970.6617 0 702000 -1970.6617 -1970.6617 7.3338714e-07 6.9433954e-07 2.2758541e-06 -7.7003223e-07 -1970.6617 0 702100 -1970.6617 -1970.6617 -2.8365242e-09 -1.8645301e-07 4.5613711e-07 -2.7819367e-07 -1970.6617 0 702153 -1970.6617 -1970.6617 -8.8113698e-08 1.0981152e-07 -2.0221746e-07 -1.7193515e-07 -1970.6617 0 Loop time of 4.19737 on 1 procs for 1170 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 = -1970.60314636 -1970.66168231 -1970.66168231 Force two-norm initial, final = 12.9402 2.50007e-10 Force max component initial, final = 11.8677 1.75425e-10 Final line search alpha, max atom move = 1 1.75425e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2301 | 3.2301 | 3.2301 | 0.0 | 76.95 Neigh | 0.33848 | 0.33848 | 0.33848 | 0.0 | 8.06 Comm | 0.18568 | 0.18568 | 0.18568 | 0.0 | 4.42 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.03 Other | | 0.4415 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 144 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 : 702153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702153 -1971.2901 -1971.2901 -3561.0939 2761.2053 -2978.8519 -10465.635 -1971.2901 0 702200 -1971.3228 -1971.3228 220.93847 57.013764 237.68978 368.11186 -1971.3228 0 702300 -1971.3243 -1971.3243 19.206963 21.438766 9.8665921 26.315531 -1971.3243 0 702400 -1971.3243 -1971.3243 1.1828747 24.607866 -27.449519 6.3902765 -1971.3243 0 702500 -1971.3243 -1971.3243 3.7798706 -0.7076688 8.8023586 3.244922 -1971.3243 0 702600 -1971.3243 -1971.3243 -0.033095015 0.072254525 0.01184086 -0.18338043 -1971.3243 0 702700 -1971.3243 -1971.3243 0.031859347 0.25287608 -0.11097808 -0.046319965 -1971.3243 0 702800 -1971.3243 -1971.3243 0.00045822538 -2.0715435e-05 -0.00076604152 0.0021614331 -1971.3243 0 702900 -1971.3243 -1971.3243 -2.4792695e-07 -1.2058454e-05 -1.1404899e-05 2.2719572e-05 -1971.3243 0 702966 -1971.3243 -1971.3243 3.0897413e-07 4.5079271e-07 4.533727e-07 2.2756982e-08 -1971.3243 0 Loop time of 2.98087 on 1 procs for 813 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 = -1971.29006799 -1971.32427652 -1971.32427652 Force two-norm initial, final = 10.1709 6.40048e-10 Force max component initial, final = 9.07805 3.93219e-10 Final line search alpha, max atom move = 1 3.93219e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1313 | 2.1313 | 2.1313 | 0.0 | 71.50 Neigh | 0.37217 | 0.37217 | 0.37217 | 0.0 | 12.49 Comm | 0.19494 | 0.19494 | 0.19494 | 0.0 | 6.54 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.03 Other | | 0.2814 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 702966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702966 -1971.5983 -1971.5983 -1503.51 2753.608 -2651.6663 -4612.4717 -1971.5983 0 703000 -1971.6045 -1971.6045 90.933244 63.409149 137.41748 71.973102 -1971.6045 0 703100 -1971.605 -1971.605 22.059399 56.091727 35.113573 -25.027104 -1971.605 0 703200 -1971.6051 -1971.6051 -3.7350693 -23.13725 12.577741 -0.64569937 -1971.6051 0 703300 -1971.6051 -1971.6051 -0.78387494 -1.4816648 -0.27063124 -0.59932878 -1971.6051 0 703400 -1971.6051 -1971.6051 0.27276767 0.2970603 -5.0827317 5.6039744 -1971.6051 0 703500 -1971.6051 -1971.6051 -0.042832399 0.0036514794 -0.032852058 -0.099296618 -1971.6051 0 703595 -1971.6051 -1971.6051 -0.0038731903 0.041013705 -0.063068518 0.010435242 -1971.6051 0 Loop time of 2.54464 on 1 procs for 629 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 = -1971.59826948 -1971.60505376 -1971.60505376 Force two-norm initial, final = 5.3566 6.81252e-05 Force max component initial, final = 4.00002 5.46954e-05 Final line search alpha, max atom move = 1 5.46954e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7439 | 1.7439 | 1.7439 | 0.0 | 68.53 Neigh | 0.49899 | 0.49899 | 0.49899 | 0.0 | 19.61 Comm | 0.10444 | 0.10444 | 0.10444 | 0.0 | 4.10 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.03 Other | | 0.1964 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 182 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 : 703595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703595 -1971.3796 -1971.3796 1283.9887 2448.4789 -2080.5642 3484.0515 -1971.3796 0 703600 -1971.3819 -1971.3819 -1660.6475 377.10507 -3284.6195 -2074.4281 -1971.3819 0 703700 -1971.3832 -1971.3832 15.042908 4.3167645 19.338047 21.473914 -1971.3832 0 703800 -1971.3832 -1971.3832 4.6016778 3.5953441 0.50058184 9.7091074 -1971.3832 0 703900 -1971.3832 -1971.3832 -1.2825457 -2.2660759 0.0532546 -1.6348158 -1971.3832 0 704000 -1971.3832 -1971.3832 0.65708863 1.1138967 1.5842441 -0.72687491 -1971.3832 0 704100 -1971.3832 -1971.3832 -0.072807294 -0.0090893359 -0.21316028 0.0038277301 -1971.3832 0 704200 -1971.3832 -1971.3832 0.018316259 0.055036396 0.0044728821 -0.0045605022 -1971.3832 0 704300 -1971.3832 -1971.3832 -8.0802103e-05 -8.6759823e-05 -3.7089474e-05 -0.00011855701 -1971.3832 0 704400 -1971.3832 -1971.3832 4.5483265e-06 1.5693459e-05 -3.4219187e-06 1.3734389e-06 -1971.3832 0 704476 -1971.3832 -1971.3832 1.7514728e-08 -1.3522852e-08 3.0425126e-08 3.5641909e-08 -1971.3832 0 Loop time of 3.69358 on 1 procs for 881 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 = -1971.37957156 -1971.38321907 -1971.38321907 Force two-norm initial, final = 4.2273 4.96905e-11 Force max component initial, final = 3.02115 3.0906e-11 Final line search alpha, max atom move = 1 3.0906e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8749 | 2.8749 | 2.8749 | 0.0 | 77.83 Neigh | 0.36672 | 0.36672 | 0.36672 | 0.0 | 9.93 Comm | 0.11993 | 0.11993 | 0.11993 | 0.0 | 3.25 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.03 Other | | 0.3308 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 116 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 : 704476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704476 -1970.622 -1970.622 4376.7773 1949.9148 -1195.0495 12375.467 -1970.622 0 704500 -1970.6595 -1970.6595 -204.74268 -940.95868 -240.81624 567.54689 -1970.6595 0 704600 -1970.6633 -1970.6633 46.515493 -11.180676 -42.685302 193.41246 -1970.6633 0 704700 -1970.6635 -1970.6635 2.2744697 9.9402596 3.3165519 -6.4334024 -1970.6635 0 704800 -1970.6635 -1970.6635 27.318093 11.079675 12.565531 58.309073 -1970.6635 0 704900 -1970.6635 -1970.6635 -0.95031804 -1.8181367 -0.09136317 -0.94145423 -1970.6635 0 705000 -1970.6635 -1970.6635 -0.0048109697 0.0063231192 -0.0094219566 -0.011334072 -1970.6635 0 705100 -1970.6635 -1970.6635 -5.6738979e-07 5.1266402e-07 3.8261007e-05 -4.0475841e-05 -1970.6635 0 705200 -1970.6635 -1970.6635 3.37663e-07 5.7046853e-09 4.934462e-07 5.138381e-07 -1970.6635 0 705300 -1970.6635 -1970.6635 -1.1475122e-08 -2.270545e-07 2.5177489e-07 -5.9145762e-08 -1970.6635 0 705333 -1970.6635 -1970.6635 1.1854531e-07 1.8027345e-07 1.2042673e-07 5.4935748e-08 -1970.6635 0 Loop time of 3.67955 on 1 procs for 857 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.62202158 -1970.66347509 -1970.66347509 Force two-norm initial, final = 11.4547 2.31385e-10 Force max component initial, final = 10.732 1.56376e-10 Final line search alpha, max atom move = 1 1.56376e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.639 | 2.639 | 2.639 | 0.0 | 71.72 Neigh | 0.62877 | 0.62877 | 0.62877 | 0.0 | 17.09 Comm | 0.14093 | 0.14093 | 0.14093 | 0.0 | 3.83 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.03 Other | | 0.2697 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 224 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 : 705333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705333 -1969.4746 -1969.4746 6773.2602 1125.2621 -403.57296 19598.092 -1969.4746 0 705400 -1969.5723 -1969.5723 -2345.8362 -3360.4003 -2090.6975 -1586.4109 -1969.5723 0 705500 -1969.574 -1969.574 48.89397 52.452075 39.008338 55.221497 -1969.574 0 705600 -1969.5741 -1969.5741 -5.1988689 -4.6712811 7.6176133 -18.542939 -1969.5741 0 705700 -1969.5741 -1969.5741 4.1666688 4.1912542 3.7883523 4.5203999 -1969.5741 0 705800 -1969.5741 -1969.5741 0.28593876 0.79515688 0.35962519 -0.29696581 -1969.5741 0 705900 -1969.5741 -1969.5741 -0.15304678 -0.079202252 0.03019303 -0.41013111 -1969.5741 0 706000 -1969.5741 -1969.5741 -0.12181939 -0.0058055828 -0.087563844 -0.27208874 -1969.5741 0 706100 -1969.5741 -1969.5741 -0.0010552365 0.01461197 -0.012584736 -0.0051929434 -1969.5741 0 706200 -1969.5741 -1969.5741 -5.1896042e-05 0.0006357932 -4.0807914e-05 -0.00075067341 -1969.5741 0 706300 -1969.5741 -1969.5741 -9.259496e-07 4.138667e-06 1.3735706e-06 -8.2900864e-06 -1969.5741 0 706400 -1969.5741 -1969.5741 -1.6455113e-07 -6.5124704e-07 3.0196435e-07 -1.4437069e-07 -1969.5741 0 706405 -1969.5741 -1969.5741 2.0070944e-07 5.0812335e-08 2.6881775e-07 2.8249824e-07 -1969.5741 0 Loop time of 4.12319 on 1 procs for 1072 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 = -1969.47462824 -1969.57406217 -1969.57406217 Force two-norm initial, final = 17.8966 4.82519e-10 Force max component initial, final = 16.9998 2.45024e-10 Final line search alpha, max atom move = 1 2.45024e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2034 | 3.2034 | 3.2034 | 0.0 | 77.69 Neigh | 0.41222 | 0.41222 | 0.41222 | 0.0 | 10.00 Comm | 0.13103 | 0.13103 | 0.13103 | 0.0 | 3.18 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.03 Other | | 0.375 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 706405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706405 -1968.1519 -1968.1519 8101.9003 123.22587 251.49875 23930.976 -1968.1519 0 706500 -1968.293 -1968.293 191.23873 -451.84678 -14.247592 1039.8106 -1968.293 0 706600 -1968.2941 -1968.2941 -60.389424 -167.10709 -101.97647 87.915282 -1968.2941 0 706700 -1968.2942 -1968.2942 -1.2608385 -20.127628 18.398565 -2.0534525 -1968.2942 0 706800 -1968.2942 -1968.2942 6.9833363 11.208792 -11.02835 20.769567 -1968.2942 0 706900 -1968.2942 -1968.2942 -1.3865343 -2.3412118 -1.079963 -0.73842811 -1968.2942 0 707000 -1968.2942 -1968.2942 -0.0089410534 0.14913873 -0.083153068 -0.092808822 -1968.2942 0 707100 -1968.2942 -1968.2942 -0.099039773 -0.17646199 -0.046852822 -0.073804507 -1968.2942 0 707120 -1968.2942 -1968.2942 -0.0040930423 0.0050834862 -0.021530704 0.0041680911 -1968.2942 0 Loop time of 3.6273 on 1 procs for 715 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 = -1968.15189004 -1968.29416156 -1968.29416156 Force two-norm initial, final = 21.8085 4.65135e-05 Force max component initial, final = 20.7663 1.86915e-05 Final line search alpha, max atom move = 1 1.86915e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4062 | 2.4062 | 2.4062 | 0.0 | 66.34 Neigh | 0.73125 | 0.73125 | 0.73125 | 0.0 | 20.16 Comm | 0.17815 | 0.17815 | 0.17815 | 0.0 | 4.91 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.02 Other | | 0.3107 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 280 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 : 707120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707120 -1966.8212 -1966.8212 8589.7079 -421.95313 591.4167 25599.66 -1966.8212 0 707200 -1966.976 -1966.976 -314.36371 -1049.0597 534.56421 -428.59562 -1966.976 0 707300 -1966.9779 -1966.9779 -72.237612 -105.89269 19.216875 -130.03702 -1966.9779 0 707400 -1966.978 -1966.978 -21.079937 -18.121997 -18.382131 -26.735684 -1966.978 0 707500 -1966.978 -1966.978 -2.7161672 3.3262199 -6.165825 -5.3088965 -1966.978 0 707600 -1966.978 -1966.978 0.89731711 1.2122524 0.11024131 1.3694576 -1966.978 0 707700 -1966.978 -1966.978 0.43578519 0.9477148 0.38914415 -0.02950337 -1966.978 0 707800 -1966.978 -1966.978 0.37877565 0.11388891 0.62987055 0.39256749 -1966.978 0 707900 -1966.978 -1966.978 -0.037200241 -0.026715887 -0.05245591 -0.032428927 -1966.978 0 708000 -1966.978 -1966.978 0.0046866679 0.0029433174 0.011097048 1.9638606e-05 -1966.978 0 708100 -1966.978 -1966.978 9.2239668e-06 3.1700772e-05 1.5377292e-05 -1.9406164e-05 -1966.978 0 708200 -1966.978 -1966.978 -2.0504693e-07 -8.1530854e-07 3.6228302e-07 -1.6211526e-07 -1966.978 0 708300 -1966.978 -1966.978 4.5893864e-08 5.6628259e-08 2.0881762e-07 -1.2776429e-07 -1966.978 0 708355 -1966.978 -1966.978 -9.3713326e-09 -4.2322707e-08 8.5268894e-08 -7.1060184e-08 -1966.978 0 Loop time of 4.1023 on 1 procs for 1235 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 = -1966.82119574 -1966.97799955 -1966.97799955 Force two-norm initial, final = 23.3059 1.05049e-10 Force max component initial, final = 22.2249 7.40622e-11 Final line search alpha, max atom move = 1 7.40622e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1073 | 3.1073 | 3.1073 | 0.0 | 75.74 Neigh | 0.40929 | 0.40929 | 0.40929 | 0.0 | 9.98 Comm | 0.15453 | 0.15453 | 0.15453 | 0.0 | 3.77 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.03 Other | | 0.4295 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 708355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708355 -1965.5799 -1965.5799 8193.2721 -1014.1521 736.98742 24856.981 -1965.5799 0 708400 -1965.7177 -1965.7177 38.432092 555.61203 -1139.3444 699.02865 -1965.7177 0 708500 -1965.7258 -1965.7258 -23.000349 -22.671451 -32.132652 -14.196943 -1965.7258 0 708600 -1965.7259 -1965.7259 3.5746905 9.2678497 10.726309 -9.2700876 -1965.7259 0 708700 -1965.7259 -1965.7259 -8.5132594 -0.573163 -21.872804 -3.0938114 -1965.7259 0 708800 -1965.7259 -1965.7259 -2.4803034 -3.1795674 -3.1362229 -1.1251199 -1965.7259 0 708900 -1965.7259 -1965.7259 -3.46635 -2.254574 -4.6530644 -3.4914115 -1965.7259 0 709000 -1965.7259 -1965.7259 -0.36088137 -0.6191523 -0.98430033 0.5208085 -1965.7259 0 709100 -1965.7259 -1965.7259 -0.00046716058 -0.017245162 0.018091032 -0.0022473516 -1965.7259 0 709200 -1965.7259 -1965.7259 -7.8116944e-05 -7.1814754e-05 -4.0536655e-05 -0.00012199942 -1965.7259 0 709268 -1965.7259 -1965.7259 -5.6921212e-08 -1.7178627e-07 -1.6232509e-07 1.6334772e-07 -1965.7259 0 Loop time of 3.84929 on 1 procs for 913 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 = -1965.57987319 -1965.72592551 -1965.72592551 Force two-norm initial, final = 22.6353 2.85834e-10 Force max component initial, final = 21.5913 1.49309e-10 Final line search alpha, max atom move = 1 1.49309e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5919 | 2.5919 | 2.5919 | 0.0 | 67.34 Neigh | 0.77752 | 0.77752 | 0.77752 | 0.0 | 20.20 Comm | 0.13742 | 0.13742 | 0.13742 | 0.0 | 3.57 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.03 Other | | 0.3411 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 270 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 : 709268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709268 -1965.311 -1965.311 2472.5229 580.30684 -723.56353 7560.8254 -1965.311 0 709300 -1965.3247 -1965.3247 166.29599 -65.034894 -0.024427021 563.94729 -1965.3247 0 709400 -1965.3256 -1965.3256 94.650637 162.39606 104.91288 16.642972 -1965.3256 0 709500 -1965.3256 -1965.3256 39.529961 51.372443 58.300538 8.9169003 -1965.3256 0 709600 -1965.3256 -1965.3256 0.50958866 1.9219134 0.39805075 -0.79119815 -1965.3256 0 709700 -1965.3256 -1965.3256 -1.3279984 -0.90262765 -1.7317094 -1.3496582 -1965.3256 0 709800 -1965.3256 -1965.3256 0.0099916779 0.019340212 -0.018939263 0.029574085 -1965.3256 0 709825 -1965.3256 -1965.3256 -0.027993136 0.063844933 -0.057358939 -0.090465402 -1965.3256 0 Loop time of 2.49787 on 1 procs for 557 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 = -1965.31100077 -1965.32563013 -1965.32563013 Force two-norm initial, final = 6.9198 0.000111126 Force max component initial, final = 6.57086 7.86196e-05 Final line search alpha, max atom move = 1 7.86196e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7283 | 1.7283 | 1.7283 | 0.0 | 69.19 Neigh | 0.35771 | 0.35771 | 0.35771 | 0.0 | 14.32 Comm | 0.08634 | 0.08634 | 0.08634 | 0.0 | 3.46 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.03 Other | | 0.3247 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 709825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709825 -1964.0662 -1964.0662 7708.1366 -1073.5082 596.59527 23601.323 -1964.0662 0 709900 -1964.1902 -1964.1902 829.76859 1853.6688 -33.196919 668.83386 -1964.1902 0 710000 -1964.1928 -1964.1928 -28.558866 29.16953 -51.750632 -63.095495 -1964.1928 0 710100 -1964.1928 -1964.1928 -1.6062714 2.7239386 3.170303 -10.713056 -1964.1928 0 710200 -1964.1928 -1964.1928 9.9043518 27.206659 -3.6680044 6.1744006 -1964.1928 0 710300 -1964.1928 -1964.1928 0.44945378 -0.911788 -3.6000256 5.8601749 -1964.1928 0 710400 -1964.1928 -1964.1928 -0.15158349 -0.27053613 0.050113618 -0.23432797 -1964.1928 0 710500 -1964.1928 -1964.1928 -0.27816779 -0.43325855 0.2359706 -0.63721542 -1964.1928 0 710600 -1964.1928 -1964.1928 0.023235202 -0.013674919 0.012825771 0.070554754 -1964.1928 0 710700 -1964.1928 -1964.1928 0.042259278 0.089861306 0.068230807 -0.031314278 -1964.1928 0 710800 -1964.1928 -1964.1928 0.0035793855 -0.0012399882 0.00058239478 0.01139575 -1964.1928 0 710900 -1964.1928 -1964.1928 0.00049943587 0.00061752866 0.00034522981 0.00053554914 -1964.1928 0 711000 -1964.1928 -1964.1928 -1.1159185e-07 -1.0057386e-07 -6.2929469e-08 -1.7127221e-07 -1964.1928 0 711020 -1964.1928 -1964.1928 5.1761164e-08 2.8328781e-08 6.0406477e-08 6.6548234e-08 -1964.1928 0 Loop time of 5.03337 on 1 procs for 1195 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 = -1964.06617597 -1964.19280934 -1964.19280934 Force two-norm initial, final = 21.4423 8.57988e-11 Force max component initial, final = 20.5146 5.78433e-11 Final line search alpha, max atom move = 1 5.78433e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9107 | 3.9107 | 3.9107 | 0.0 | 77.70 Neigh | 0.53062 | 0.53062 | 0.53062 | 0.0 | 10.54 Comm | 0.16018 | 0.16018 | 0.16018 | 0.0 | 3.18 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.01 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.03 Other | | 0.4299 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 237 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 : 711020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711020 -1963.1227 -1963.1227 6483.4206 -1306.6009 577.16039 20179.702 -1963.1227 0 711100 -1963.2169 -1963.2169 426.48133 837.62821 757.46482 -315.64905 -1963.2169 0 711200 -1963.2182 -1963.2182 -2.7718266 22.481557 10.119297 -40.916334 -1963.2182 0 711300 -1963.2182 -1963.2182 -25.348209 -73.156654 1.2096042 -4.0975765 -1963.2182 0 711400 -1963.2182 -1963.2182 0.97133415 11.949492 -7.0506512 -1.984838 -1963.2182 0 711500 -1963.2182 -1963.2182 -0.065601133 0.11540638 -0.44492997 0.13272019 -1963.2182 0 711600 -1963.2182 -1963.2182 0.013181586 0.076640461 0.0081425369 -0.045238239 -1963.2182 0 711700 -1963.2182 -1963.2182 -0.00010993142 -0.0012241871 -0.00021107341 0.0011054662 -1963.2182 0 711800 -1963.2182 -1963.2182 5.3068571e-08 -4.4397668e-08 2.9886997e-09 2.0061468e-07 -1963.2182 0 711900 -1963.2182 -1963.2182 3.2161737e-07 4.4939484e-07 2.3117044e-07 2.8428683e-07 -1963.2182 0 711929 -1963.2182 -1963.2182 9.2145153e-08 1.2606783e-07 8.0947036e-08 6.9420589e-08 -1963.2182 0 Loop time of 3.14367 on 1 procs for 909 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 = -1963.12267485 -1963.21820029 -1963.21820029 Force two-norm initial, final = 18.3699 1.86788e-10 Force max component initial, final = 17.5493 1.0969e-10 Final line search alpha, max atom move = 1 1.0969e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1326 | 2.1326 | 2.1326 | 0.0 | 67.84 Neigh | 0.51715 | 0.51715 | 0.51715 | 0.0 | 16.45 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 4.85 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.04 Other | | 0.34 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 235 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 : 711929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711929 -1962.3366 -1962.3366 5352.7004 -1329.3577 431.13409 16956.325 -1962.3366 0 712000 -1962.403 -1962.403 -276.00612 -275.97646 -172.9959 -379.04598 -1962.403 0 712100 -1962.4047 -1962.4047 -32.242761 14.089798 -79.128992 -31.68909 -1962.4047 0 712200 -1962.4047 -1962.4047 -4.9643875 13.251843 -7.5079335 -20.637071 -1962.4047 0 712300 -1962.4047 -1962.4047 -1.6370256 -0.57449735 -2.6192118 -1.7173677 -1962.4047 0 712400 -1962.4047 -1962.4047 0.031908588 -0.21473662 -0.20960432 0.5200667 -1962.4047 0 712500 -1962.4047 -1962.4047 0.00056141915 0.00034797235 -0.00054124702 0.0018775321 -1962.4047 0 712600 -1962.4047 -1962.4047 1.0288454e-05 2.8455849e-05 1.0202971e-05 -7.7934587e-06 -1962.4047 0 712686 -1962.4047 -1962.4047 6.0676611e-07 -9.1833752e-07 -2.5078573e-06 5.2464932e-06 -1962.4047 0 Loop time of 3.2756 on 1 procs for 757 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 = -1962.33664112 -1962.404694 -1962.404694 Force two-norm initial, final = 15.4422 5.26081e-09 Force max component initial, final = 14.7526 4.56459e-09 Final line search alpha, max atom move = 1 4.56459e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.347 | 2.347 | 2.347 | 0.0 | 71.65 Neigh | 0.44517 | 0.44517 | 0.44517 | 0.0 | 13.59 Comm | 0.18198 | 0.18198 | 0.18198 | 0.0 | 5.56 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.03 Other | | 0.3003 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 712686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712686 -1961.7051 -1961.7051 4268.1389 -1226.8156 386.2453 13644.987 -1961.7051 0 712700 -1961.7424 -1961.7424 -4362.4509 -1029.4127 -7755.239 -4302.7011 -1961.7424 0 712800 -1961.7498 -1961.7498 14.720847 11.051434 24.168425 8.9426825 -1961.7498 0 712900 -1961.75 -1961.75 2.1363035 0.84453352 14.49246 -8.9280835 -1961.75 0 713000 -1961.75 -1961.75 -1.6639361 0.8491116 -1.6816833 -4.1592365 -1961.75 0 713100 -1961.75 -1961.75 -0.52114236 -1.4277654 -0.099660095 -0.036001595 -1961.75 0 713200 -1961.75 -1961.75 0.028141641 0.089259287 0.010958272 -0.015792637 -1961.75 0 713230 -1961.75 -1961.75 0.0013883574 -0.049777911 0.080001667 -0.026058684 -1961.75 0 Loop time of 2.08521 on 1 procs for 544 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 = -1961.70514475 -1961.74996977 -1961.74996977 Force two-norm initial, final = 12.4379 0.000149409 Force max component initial, final = 11.8761 6.96496e-05 Final line search alpha, max atom move = 1 6.96496e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 74.72 Neigh | 0.32255 | 0.32255 | 0.32255 | 0.0 | 15.47 Comm | 0.054919 | 0.054919 | 0.054919 | 0.0 | 2.63 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.03 Other | | 0.1489 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 713230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713230 -1961.2222 -1961.2222 3291.7119 -961.28023 342.77216 10493.644 -1961.2222 0 713300 -1961.2482 -1961.2482 77.384196 190.41235 -166.53215 208.27239 -1961.2482 0 713400 -1961.2489 -1961.2489 20.336602 94.551108 34.746597 -68.287901 -1961.2489 0 713500 -1961.2489 -1961.2489 3.3414488 -4.8072638 1.2287762 13.602834 -1961.2489 0 713600 -1961.2489 -1961.2489 -1.3622865 -2.6017073 -0.48704698 -0.99810536 -1961.2489 0 713700 -1961.2489 -1961.2489 -2.3506326 -1.5616571 -1.3474863 -4.1427544 -1961.2489 0 713800 -1961.2489 -1961.2489 -0.0096169561 -0.0054703817 -0.17452077 0.15114028 -1961.2489 0 713900 -1961.2489 -1961.2489 0.048519835 0.0098189895 0.078595597 0.057144919 -1961.2489 0 714000 -1961.2489 -1961.2489 0.004078281 0.022809192 -0.0097080692 -0.00086627922 -1961.2489 0 714100 -1961.2489 -1961.2489 9.1495551e-05 0.00044591569 0.00043409844 -0.00060552748 -1961.2489 0 714200 -1961.2489 -1961.2489 -7.294182e-05 -0.00010882708 -6.7588835e-05 -4.2409545e-05 -1961.2489 0 714300 -1961.2489 -1961.2489 1.1019326e-06 7.5515887e-06 -1.6966765e-06 -2.5491144e-06 -1961.2489 0 714400 -1961.2489 -1961.2489 -1.6695414e-08 2.2720725e-08 -4.3224501e-08 -2.9582467e-08 -1961.2489 0 714401 -1961.2489 -1961.2489 -1.0943137e-07 -3.7387317e-07 -1.3616604e-07 1.817451e-07 -1961.2489 0 Loop time of 4.34333 on 1 procs for 1171 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 = -1961.22217449 -1961.24889395 -1961.24889395 Force two-norm initial, final = 9.56241 3.8886e-10 Force max component initial, final = 9.13609 3.25593e-10 Final line search alpha, max atom move = 1 3.25593e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3647 | 3.3647 | 3.3647 | 0.0 | 77.47 Neigh | 0.42123 | 0.42123 | 0.42123 | 0.0 | 9.70 Comm | 0.11789 | 0.11789 | 0.11789 | 0.0 | 2.71 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.01 Modify | 0.012813 | 0.012813 | 0.012813 | 0.0 | 0.30 Other | | 0.4264 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 714401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714401 -1960.8829 -1960.8829 2282.0209 -745.25695 217.30074 7374.0189 -1960.8829 0 714500 -1960.8962 -1960.8962 -78.20376 -154.45428 -15.309662 -64.847338 -1960.8962 0 714600 -1960.8963 -1960.8963 10.588246 6.2232043 17.61778 7.9237522 -1960.8963 0 714700 -1960.8963 -1960.8963 -1.8025979 0.32046263 -1.5045976 -4.2236586 -1960.8963 0 714800 -1960.8963 -1960.8963 0.013265197 -0.11978064 0.46539903 -0.30582279 -1960.8963 0 714838 -1960.8963 -1960.8963 -0.0038040539 0.016175524 -0.0088604701 -0.018727215 -1960.8963 0 Loop time of 1.64696 on 1 procs for 437 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 = -1960.88293129 -1960.89629106 -1960.89629106 Force two-norm initial, final = 6.72221 5.83944e-05 Force max component initial, final = 6.42162 1.63085e-05 Final line search alpha, max atom move = 1 1.63085e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.149 | 1.149 | 1.149 | 0.0 | 69.76 Neigh | 0.32219 | 0.32219 | 0.32219 | 0.0 | 19.56 Comm | 0.078606 | 0.078606 | 0.078606 | 0.0 | 4.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.03 Other | | 0.09659 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 714838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714838 -1960.6824 -1960.6824 1332.2657 -447.58871 107.0885 4337.2974 -1960.6824 0 714900 -1960.687 -1960.687 13.096043 -17.532656 44.378134 12.44265 -1960.687 0 715000 -1960.6871 -1960.6871 6.240254 -0.098980343 14.405542 4.4142006 -1960.6871 0 715100 -1960.6871 -1960.6871 -3.9914448 -1.4165382 -9.378096 -1.1797 -1960.6871 0 715200 -1960.6871 -1960.6871 -1.0211027 -0.28751796 -1.1710794 -1.6047108 -1960.6871 0 715300 -1960.6871 -1960.6871 0.029972637 -0.021400128 0.24147911 -0.13016107 -1960.6871 0 715400 -1960.6871 -1960.6871 0.10995918 0.2270325 -0.0092701234 0.11211516 -1960.6871 0 715500 -1960.6871 -1960.6871 0.010910816 0.014868437 -0.0028936844 0.020757694 -1960.6871 0 715515 -1960.6871 -1960.6871 0.0048547326 -0.014286969 0.030468895 -0.0016177282 -1960.6871 0 Loop time of 2.46457 on 1 procs for 677 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 = -1960.68241286 -1960.68710767 -1960.68710767 Force two-norm initial, final = 3.95356 4.40979e-05 Force max component initial, final = 3.77777 2.65408e-05 Final line search alpha, max atom move = 1 2.65408e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9069 | 1.9069 | 1.9069 | 0.0 | 77.37 Neigh | 0.24729 | 0.24729 | 0.24729 | 0.0 | 10.03 Comm | 0.080616 | 0.080616 | 0.080616 | 0.0 | 3.27 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.03 Other | | 0.2289 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 715515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715515 -1960.6195 -1960.6195 487.072 -27.133693 66.073677 1422.276 -1960.6195 0 715600 -1960.62 -1960.62 14.978348 44.599828 -61.988162 62.323377 -1960.62 0 715700 -1960.62 -1960.62 0.74420074 1.404371 0.28246699 0.54576423 -1960.62 0 715800 -1960.62 -1960.62 -0.4635335 0.030650676 -2.0106846 0.58943342 -1960.62 0 715900 -1960.62 -1960.62 -0.039337051 -0.24999685 0.11466121 0.01732449 -1960.62 0 716000 -1960.62 -1960.62 -0.0012387726 0.0060452104 0.0045183883 -0.014279917 -1960.62 0 716100 -1960.62 -1960.62 -0.00011269691 4.5067851e-05 -0.00039842631 1.526773e-05 -1960.62 0 716200 -1960.62 -1960.62 -2.3727385e-07 -5.5000076e-07 -3.7360543e-07 2.1178464e-07 -1960.62 0 716222 -1960.62 -1960.62 -4.2393923e-08 -3.709745e-07 -1.7558246e-07 4.1937519e-07 -1960.62 0 Loop time of 2.85864 on 1 procs for 707 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1960.61946906 -1960.61997543 -1960.61997543 Force two-norm initial, final = 1.29002 5.55514e-10 Force max component initial, final = 1.23892 3.65313e-10 Final line search alpha, max atom move = 1 3.65313e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2526 | 2.2526 | 2.2526 | 0.0 | 78.80 Neigh | 0.24833 | 0.24833 | 0.24833 | 0.0 | 8.69 Comm | 0.093159 | 0.093159 | 0.093159 | 0.0 | 3.26 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.03 Other | | 0.2636 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59856 ave 59856 max 59856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59856 Ave neighs/atom = 516 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 : 716222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716222 -1960.6927 -1960.6927 -402.86079 176.66568 37.441214 -1422.6893 -1960.6927 0 716300 -1960.6933 -1960.6933 -6.6772284 28.455401 -35.037824 -13.449262 -1960.6933 0 716400 -1960.6933 -1960.6933 -1.3462466 -1.7552544 -0.85914222 -1.4243431 -1960.6933 0 716500 -1960.6933 -1960.6933 0.9416931 0.59934308 1.0381754 1.1875609 -1960.6933 0 716600 -1960.6933 -1960.6933 -1.1832539e-05 -0.00049906402 -0.0013673995 0.0018309659 -1960.6933 0 716700 -1960.6933 -1960.6933 -3.2615384e-06 -1.2416188e-05 -3.1089336e-05 3.3720908e-05 -1960.6933 0 716800 -1960.6933 -1960.6933 -1.5969744e-07 -1.3337471e-07 -1.6249367e-07 -1.8322393e-07 -1960.6933 0 716851 -1960.6933 -1960.6933 -1.5141117e-07 -3.2373667e-07 -1.783442e-07 4.7847362e-08 -1960.6933 0 Loop time of 2.23023 on 1 procs for 629 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 = -1960.69274818 -1960.69328658 -1960.69328658 Force two-norm initial, final = 1.30187 4.04078e-10 Force max component initial, final = 1.23933 2.82003e-10 Final line search alpha, max atom move = 1 2.82003e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7344 | 1.7344 | 1.7344 | 0.0 | 77.77 Neigh | 0.23416 | 0.23416 | 0.23416 | 0.0 | 10.50 Comm | 0.068117 | 0.068117 | 0.068117 | 0.0 | 3.05 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.03 Other | | 0.1927 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59864 ave 59864 max 59864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59864 Ave neighs/atom = 516.069 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 : 716851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716851 -1960.9026 -1960.9026 -1271.4038 476.5155 -63.169292 -4227.5577 -1960.9026 0 716900 -1960.9071 -1960.9071 244.40148 249.7334 147.57791 335.89313 -1960.9071 0 717000 -1960.9073 -1960.9073 1.4038708 0.93133429 -1.6256062 4.9058843 -1960.9073 0 717100 -1960.9073 -1960.9073 -14.010102 -12.563238 -17.368097 -12.098969 -1960.9073 0 717200 -1960.9073 -1960.9073 -1.5086631 -6.009632 1.993413 -0.50977029 -1960.9073 0 717300 -1960.9073 -1960.9073 -1.1675782 -0.82124783 -1.1487773 -1.5327095 -1960.9073 0 717400 -1960.9073 -1960.9073 -0.04018115 -0.061513425 -0.071550473 0.01252045 -1960.9073 0 717500 -1960.9073 -1960.9073 0.010095029 0.0088487626 0.0038490368 0.017587287 -1960.9073 0 717593 -1960.9073 -1960.9073 2.5090834e-06 8.0740085e-05 -0.0002808902 0.00020767736 -1960.9073 0 Loop time of 2.7293 on 1 procs for 742 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 = -1960.90260305 -1960.90733606 -1960.90733606 Force two-norm initial, final = 3.85728 3.61185e-07 Force max component initial, final = 3.68258 2.44657e-07 Final line search alpha, max atom move = 1 2.44657e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9719 | 1.9719 | 1.9719 | 0.0 | 72.25 Neigh | 0.39019 | 0.39019 | 0.39019 | 0.0 | 14.30 Comm | 0.096438 | 0.096438 | 0.096438 | 0.0 | 3.53 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.03 Other | | 0.2698 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59909 ave 59909 max 59909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59909 Ave neighs/atom = 516.457 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 : 717593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717593 -1961.2523 -1961.2523 -2127.9889 735.09089 -165.77206 -6953.2855 -1961.2523 0 717600 -1961.2611 -1961.2611 105.04245 381.99619 -449.71292 382.84407 -1961.2611 0 717700 -1961.2653 -1961.2653 -71.671786 -57.532369 -17.149198 -140.33379 -1961.2653 0 717800 -1961.2653 -1961.2653 0.057631577 2.2862071 0.69261604 -2.8059284 -1961.2653 0 717900 -1961.2653 -1961.2653 10.820218 19.314046 10.609932 2.536676 -1961.2653 0 718000 -1961.2653 -1961.2653 0.015013502 0.028744713 0.021913765 -0.0056179722 -1961.2653 0 718100 -1961.2653 -1961.2653 0.001225643 0.00015049596 0.00050986343 0.0030165696 -1961.2653 0 718200 -1961.2653 -1961.2653 0.00025449695 0.00068901335 -0.00019732394 0.00027180144 -1961.2653 0 718300 -1961.2653 -1961.2653 -2.4076596e-06 -2.3708482e-06 -1.7935537e-06 -3.0585768e-06 -1961.2653 0 718341 -1961.2653 -1961.2653 4.6054784e-08 1.7237543e-07 -3.3588937e-07 3.0167829e-07 -1961.2653 0 Loop time of 2.5264 on 1 procs for 748 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 = -1961.25228898 -1961.26532321 -1961.26532321 Force two-norm initial, final = 6.3408 6.13629e-10 Force max component initial, final = 6.05629 2.92512e-10 Final line search alpha, max atom move = 1 2.92512e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9463 | 1.9463 | 1.9463 | 0.0 | 77.04 Neigh | 0.29352 | 0.29352 | 0.29352 | 0.0 | 11.62 Comm | 0.089843 | 0.089843 | 0.089843 | 0.0 | 3.56 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.03 Other | | 0.1958 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 718341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718341 -1961.7456 -1961.7456 -3066.5926 781.11616 -325.54817 -9655.3457 -1961.7456 0 718400 -1961.7701 -1961.7701 -123.01148 -62.911883 -881.3416 575.21906 -1961.7701 0 718500 -1961.7712 -1961.7712 16.0746 -14.773267 106.86868 -43.871612 -1961.7712 0 718600 -1961.7712 -1961.7712 6.2170962 9.5747523 23.695997 -14.619461 -1961.7712 0 718700 -1961.7712 -1961.7712 -7.1403821 -1.5823402 -13.189368 -6.6494384 -1961.7712 0 718800 -1961.7712 -1961.7712 0.092703747 0.21646283 0.23339909 -0.17175067 -1961.7712 0 718900 -1961.7712 -1961.7712 -0.026594992 -0.11849607 -0.014656558 0.053367655 -1961.7712 0 719000 -1961.7712 -1961.7712 0.015329478 0.011086086 0.039049866 -0.0041475175 -1961.7712 0 719100 -1961.7712 -1961.7712 -0.00015491929 -0.00016664881 -0.0001492272 -0.00014888186 -1961.7712 0 719166 -1961.7712 -1961.7712 1.7692354e-06 2.1349282e-06 2.3412855e-06 8.3149247e-07 -1961.7712 0 Loop time of 2.87219 on 1 procs for 825 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 = -1961.74563851 -1961.771214 -1961.771214 Force two-norm initial, final = 8.78826 4.21438e-09 Force max component initial, final = 8.40831 2.03844e-09 Final line search alpha, max atom move = 1 2.03844e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1152 | 2.1152 | 2.1152 | 0.0 | 73.64 Neigh | 0.36795 | 0.36795 | 0.36795 | 0.0 | 12.81 Comm | 0.1541 | 0.1541 | 0.1541 | 0.0 | 5.37 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.03 Other | | 0.2338 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 719166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719166 -1962.3882 -1962.3882 -3870.3281 987.9254 -349.14892 -12249.761 -1962.3882 0 719200 -1962.4275 -1962.4275 -379.03006 -282.84992 -505.69404 -348.54623 -1962.4275 0 719300 -1962.4302 -1962.4302 -429.56824 -439.27752 -376.23777 -473.18943 -1962.4302 0 719400 -1962.4303 -1962.4303 -8.4588246 3.5886671 -12.214053 -16.751088 -1962.4303 0 719500 -1962.4303 -1962.4303 10.930334 -27.151445 32.535707 27.40674 -1962.4303 0 719600 -1962.4303 -1962.4303 0.21273412 -0.060975806 -0.22210612 0.92128428 -1962.4303 0 719700 -1962.4303 -1962.4303 0.00052297198 0.0049613052 -0.0050462025 0.0016538133 -1962.4303 0 719765 -1962.4303 -1962.4303 0.01488474 0.0081622459 0.026814514 0.0096774595 -1962.4303 0 Loop time of 2.49811 on 1 procs for 599 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 = -1962.38820998 -1962.43026668 -1962.43026668 Force two-norm initial, final = 11.1504 2.59621e-05 Force max component initial, final = 10.665 2.33389e-05 Final line search alpha, max atom move = 1 2.33389e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7201 | 1.7201 | 1.7201 | 0.0 | 68.86 Neigh | 0.37649 | 0.37649 | 0.37649 | 0.0 | 15.07 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 4.14 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.03 Other | | 0.2974 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 719765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719765 -1963.1852 -1963.1852 -4735.1645 1043.8635 -466.98657 -14782.37 -1963.1852 0 719800 -1963.2432 -1963.2432 -288.93615 1556.2248 -792.64808 -1630.3852 -1963.2432 0 719900 -1963.2477 -1963.2477 -30.462121 -34.080484 -8.7367261 -48.569154 -1963.2477 0 720000 -1963.2477 -1963.2477 -4.1021707 -14.041974 2.4047547 -0.66929259 -1963.2477 0 720100 -1963.2477 -1963.2477 -1.6663871 3.3148289 -13.895906 5.5819154 -1963.2477 0 720200 -1963.2477 -1963.2477 2.9886612 1.6274415 1.8499504 5.4885916 -1963.2477 0 720300 -1963.2477 -1963.2477 -0.4676546 -1.7403707 0.053558231 0.28384871 -1963.2477 0 720400 -1963.2477 -1963.2477 -0.24488731 0.41417702 -0.89027546 -0.25856349 -1963.2477 0 720500 -1963.2477 -1963.2477 0.71186185 0.77977294 1.015328 0.34048466 -1963.2477 0 720600 -1963.2477 -1963.2477 -0.0088124044 -0.039759064 0.014331913 -0.0010100618 -1963.2477 0 720700 -1963.2477 -1963.2477 0.00050966796 0.00041801089 4.3156972e-06 0.0011066773 -1963.2477 0 720800 -1963.2477 -1963.2477 1.4227651e-05 2.1152631e-05 4.9072439e-06 1.6623078e-05 -1963.2477 0 720900 -1963.2477 -1963.2477 6.1513697e-07 5.6047712e-07 6.6379872e-07 6.2113507e-07 -1963.2477 0 720929 -1963.2477 -1963.2477 1.2527102e-08 1.8991038e-08 5.1841177e-08 -3.3250908e-08 -1963.2477 0 Loop time of 4.55898 on 1 procs for 1164 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 = -1963.18522597 -1963.24774254 -1963.24774254 Force two-norm initial, final = 13.4503 8.30368e-11 Force max component initial, final = 12.8659 4.51048e-11 Final line search alpha, max atom move = 1 4.51048e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4731 | 3.4731 | 3.4731 | 0.0 | 76.18 Neigh | 0.40374 | 0.40374 | 0.40374 | 0.0 | 8.86 Comm | 0.20282 | 0.20282 | 0.20282 | 0.0 | 4.45 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.01 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.03 Other | | 0.4774 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 720929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720929 -1964.1406 -1964.1406 -5500.0136 1047.8907 -487.23948 -17060.692 -1964.1406 0 721000 -1964.2247 -1964.2247 2880.9057 3662.3863 1411.1999 3569.131 -1964.2247 0 721100 -1964.2262 -1964.2262 0.99319308 70.310716 23.392905 -90.724042 -1964.2262 0 721200 -1964.2263 -1964.2263 -2.2181193 -1.4699558 -4.9514314 -0.23297076 -1964.2263 0 721300 -1964.2263 -1964.2263 2.8494246 3.1496352 2.8134162 2.5852223 -1964.2263 0 721400 -1964.2263 -1964.2263 -0.41897217 0.19647879 -1.0427942 -0.41060109 -1964.2263 0 721500 -1964.2263 -1964.2263 -0.02466848 -0.0033819283 -0.086468328 0.015844815 -1964.2263 0 721600 -1964.2263 -1964.2263 -0.021394668 -0.044743371 -0.058624275 0.039183642 -1964.2263 0 721700 -1964.2263 -1964.2263 -0.00083892968 -0.00042026931 -0.0012169881 -0.00087953161 -1964.2263 0 721800 -1964.2263 -1964.2263 5.7430661e-07 6.4681918e-07 3.1504847e-07 7.6105219e-07 -1964.2263 0 721900 -1964.2263 -1964.2263 3.2991816e-08 8.6954396e-08 -6.9999583e-09 1.902101e-08 -1964.2263 0 721905 -1964.2263 -1964.2263 2.4630551e-08 6.7077395e-09 5.7457125e-08 9.7267896e-09 -1964.2263 0 Loop time of 3.78613 on 1 procs for 976 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 = -1964.14057075 -1964.22627427 -1964.22627427 Force two-norm initial, final = 15.5248 6.58463e-11 Force max component initial, final = 14.8432 4.99693e-11 Final line search alpha, max atom move = 1 4.99693e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.762 | 2.762 | 2.762 | 0.0 | 72.95 Neigh | 0.54255 | 0.54255 | 0.54255 | 0.0 | 14.33 Comm | 0.17118 | 0.17118 | 0.17118 | 0.0 | 4.52 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.03 Other | | 0.3088 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 721905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721905 -1965.2511 -1965.2511 -6292.7737 927.99178 -533.72982 -19272.583 -1965.2511 0 722000 -1965.3598 -1965.3598 -93.680669 -606.94486 -350.85707 676.75992 -1965.3598 0 722100 -1965.3624 -1965.3624 -13.485681 -29.09469 25.37976 -36.742113 -1965.3624 0 722200 -1965.3624 -1965.3624 -10.957205 -23.08462 -5.4781521 -4.3088437 -1965.3624 0 722300 -1965.3624 -1965.3624 -4.0945687 -7.5445713 -4.4747882 -0.26434665 -1965.3624 0 722400 -1965.3624 -1965.3624 -0.020161803 -0.15848248 -0.083503453 0.18150053 -1965.3624 0 722500 -1965.3624 -1965.3624 0.22135272 0.38975718 0.23733483 0.036966148 -1965.3624 0 722600 -1965.3624 -1965.3624 0.064846242 -0.013644286 0.081461343 0.12672167 -1965.3624 0 722700 -1965.3624 -1965.3624 -0.049142708 0.0097610239 0.14809132 -0.30528047 -1965.3624 0 722800 -1965.3624 -1965.3624 -0.00091049114 -0.0018182779 -0.00077157881 -0.0001416167 -1965.3624 0 722900 -1965.3624 -1965.3624 -0.0010299208 -0.0021236753 -0.00076162397 -0.00020446322 -1965.3624 0 723000 -1965.3624 -1965.3624 -3.90174e-05 -3.9267643e-05 -3.5477622e-05 -4.2306935e-05 -1965.3624 0 723100 -1965.3624 -1965.3624 4.377279e-07 2.0813885e-08 6.1975635e-07 6.7261348e-07 -1965.3624 0 723112 -1965.3624 -1965.3624 5.3952831e-08 2.5133684e-07 -6.6727734e-08 -2.275061e-08 -1965.3624 0 Loop time of 4.33114 on 1 procs for 1207 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 = -1965.25110117 -1965.36237826 -1965.36237826 Force two-norm initial, final = 17.5241 2.38224e-10 Force max component initial, final = 16.7602 2.18444e-10 Final line search alpha, max atom move = 1 2.18444e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1949 | 3.1949 | 3.1949 | 0.0 | 73.77 Neigh | 0.57147 | 0.57147 | 0.57147 | 0.0 | 13.19 Comm | 0.13624 | 0.13624 | 0.13624 | 0.0 | 3.15 Output | 0.028628 | 0.028628 | 0.028628 | 0.0 | 0.66 Modify | 0.014002 | 0.014002 | 0.014002 | 0.0 | 0.32 Other | | 0.3859 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 254 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 : 723112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723112 -1966.5024 -1966.5024 -6851.7774 686.69954 -419.03212 -20823 -1966.5024 0 723200 -1966.6334 -1966.6334 -1134.3863 -1502.2878 -614.09894 -1286.7722 -1966.6334 0 723300 -1966.6352 -1966.6352 106.36467 92.921625 152.99472 73.177648 -1966.6352 0 723400 -1966.6353 -1966.6353 7.9013238 8.9473147 16.118626 -1.3619689 -1966.6353 0 723500 -1966.6353 -1966.6353 -5.6089525 4.0141734 -20.979512 0.1384815 -1966.6353 0 723600 -1966.6353 -1966.6353 0.97753856 2.4513306 1.2968502 -0.81556509 -1966.6353 0 723700 -1966.6353 -1966.6353 0.19401669 0.015062701 0.025300362 0.54168699 -1966.6353 0 723800 -1966.6353 -1966.6353 0.1007978 0.057562763 0.18479667 0.060033975 -1966.6353 0 723900 -1966.6353 -1966.6353 0.016149117 -0.0075254602 -0.0096205529 0.065593365 -1966.6353 0 724000 -1966.6353 -1966.6353 -0.0002480718 -0.0012593097 -2.5288393e-05 0.0005403827 -1966.6353 0 724100 -1966.6353 -1966.6353 3.1263252e-06 1.1417555e-06 4.8219377e-06 3.4152824e-06 -1966.6353 0 724183 -1966.6353 -1966.6353 -2.1354903e-07 -1.1182787e-08 -1.862059e-07 -4.4325839e-07 -1966.6353 0 Loop time of 3.57418 on 1 procs for 1071 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 = -1966.50241866 -1966.63526869 -1966.63526869 Force two-norm initial, final = 18.9366 4.29775e-10 Force max component initial, final = 18.0993 3.85295e-10 Final line search alpha, max atom move = 1 3.85295e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7777 | 2.7777 | 2.7777 | 0.0 | 77.71 Neigh | 0.43494 | 0.43494 | 0.43494 | 0.0 | 12.17 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 2.91 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.03 Other | | 0.2562 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 254 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 : 724183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724183 -1967.8498 -1967.8498 -7192.1247 259.15764 -230.54331 -21604.988 -1967.8498 0 724200 -1967.9733 -1967.9733 -1998.1478 -2723.8545 291.50861 -3562.0975 -1967.9733 0 724300 -1967.9951 -1967.9951 -240.85095 -976.22993 273.37486 -19.697775 -1967.9951 0 724400 -1967.9958 -1967.9958 -130.19567 -178.64065 60.880848 -272.82719 -1967.9958 0 724500 -1967.9959 -1967.9959 -11.118055 -36.860695 16.235056 -12.728525 -1967.9959 0 724600 -1967.9959 -1967.9959 -4.2937079 -6.6646861 12.128127 -18.344564 -1967.9959 0 724700 -1967.9959 -1967.9959 11.78285 4.5260745 4.2375278 26.584949 -1967.9959 0 724800 -1967.9959 -1967.9959 -0.27610576 -0.081604266 0.043426132 -0.79013914 -1967.9959 0 724835 -1967.9959 -1967.9959 0.12483319 0.041417161 0.08256998 0.25051244 -1967.9959 0 Loop time of 3.26867 on 1 procs for 652 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.84983563 -1967.99588788 -1967.99588788 Force two-norm initial, final = 19.6507 0.000233194 Force max component initial, final = 18.7691 0.000217643 Final line search alpha, max atom move = 1 0.000217643 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1551 | 2.1551 | 2.1551 | 0.0 | 65.93 Neigh | 0.71434 | 0.71434 | 0.71434 | 0.0 | 21.85 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 3.42 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.2863 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 268 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 : 724835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724835 -1969.2144 -1969.2144 -7201.8908 -361.97392 -82.463049 -21161.236 -1969.2144 0 724900 -1969.351 -1969.351 35.641378 891.98868 -1131.0448 345.98023 -1969.351 0 725000 -1969.3558 -1969.3558 -189.24236 -135.97712 -25.266803 -406.48315 -1969.3558 0 725100 -1969.356 -1969.356 4.2828442 29.222037 -22.921318 6.5478139 -1969.356 0 725200 -1969.356 -1969.356 -13.197504 9.0768754 -12.133663 -36.535723 -1969.356 0 725300 -1969.356 -1969.356 -0.20246368 -2.1346398 1.3029824 0.22426636 -1969.356 0 725400 -1969.356 -1969.356 0.2380991 -0.48874332 0.76055423 0.44248639 -1969.356 0 725500 -1969.356 -1969.356 0.36051058 0.69960504 0.17067908 0.21124761 -1969.356 0 725600 -1969.356 -1969.356 0.0045645452 -0.068653337 0.052819953 0.02952702 -1969.356 0 725700 -1969.356 -1969.356 -0.00065069395 -0.0078340745 0.0038828405 0.0019991521 -1969.356 0 725716 -1969.356 -1969.356 -0.00021861015 -0.00042605511 -0.0013111218 0.0010813464 -1969.356 0 Loop time of 3.34706 on 1 procs for 881 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 = -1969.21436929 -1969.35604136 -1969.35604136 Force two-norm initial, final = 19.2576 1.79556e-06 Force max component initial, final = 18.3737 1.13788e-06 Final line search alpha, max atom move = 1 1.13788e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2651 | 2.2651 | 2.2651 | 0.0 | 67.67 Neigh | 0.59663 | 0.59663 | 0.59663 | 0.0 | 17.83 Comm | 0.13001 | 0.13001 | 0.13001 | 0.0 | 3.88 Output | 0.012938 | 0.012938 | 0.012938 | 0.0 | 0.39 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.03 Other | | 0.3414 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 263 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 : 725716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725716 -1970.4631 -1970.4631 -6500.8601 -1209.0847 522.18776 -18815.683 -1970.4631 0 725800 -1970.5732 -1970.5732 108.57255 149.13751 -200.54792 377.12807 -1970.5732 0 725900 -1970.5746 -1970.5746 42.426734 121.1635 86.46663 -80.349928 -1970.5746 0 726000 -1970.5746 -1970.5746 -44.900237 -74.315438 -71.480907 11.095634 -1970.5746 0 726100 -1970.5746 -1970.5746 -7.0087131 0.20340624 -20.896272 -0.33327342 -1970.5746 0 726200 -1970.5746 -1970.5746 0.41567844 1.8868514 0.43988347 -1.0796996 -1970.5746 0 726300 -1970.5746 -1970.5746 0.83147885 2.6230854 0.36776082 -0.49640971 -1970.5746 0 726400 -1970.5746 -1970.5746 0.14211729 -0.51211075 0.65004837 0.28841424 -1970.5746 0 726500 -1970.5746 -1970.5746 0.0050341129 0.019373457 -0.012789563 0.008518445 -1970.5746 0 726600 -1970.5746 -1970.5746 0.00077124034 0.00078826336 0.00079437568 0.00073108198 -1970.5746 0 726700 -1970.5746 -1970.5746 1.0533243e-05 -6.9510456e-05 0.00012712612 -2.601594e-05 -1970.5746 0 726800 -1970.5746 -1970.5746 -1.5270946e-06 -3.0572207e-06 -1.2943564e-06 -2.297067e-07 -1970.5746 0 726878 -1970.5746 -1970.5746 1.9306251e-07 2.8003288e-07 3.6160714e-07 -6.2452492e-08 -1970.5746 0 Loop time of 4.10133 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 = -1970.4630988 -1970.57461538 -1970.57461538 Force two-norm initial, final = 17.1643 4.55338e-10 Force max component initial, final = 16.3288 3.13676e-10 Final line search alpha, max atom move = 1 3.13676e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0468 | 3.0468 | 3.0468 | 0.0 | 74.29 Neigh | 0.54788 | 0.54788 | 0.54788 | 0.0 | 13.36 Comm | 0.1414 | 0.1414 | 0.1414 | 0.0 | 3.45 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.03 Other | | 0.3636 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 726878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726878 -1971.4132 -1971.4132 -4840.2711 -2055.3548 1283.3172 -13748.775 -1971.4132 0 726900 -1971.4658 -1971.4658 -3242.3841 102.22385 -4512.8128 -5316.5634 -1971.4658 0 727000 -1971.4729 -1971.4729 -178.90798 -35.63629 -404.49999 -96.58766 -1971.4729 0 727100 -1971.473 -1971.473 -39.283678 -55.859447 -17.885595 -44.105991 -1971.473 0 727200 -1971.473 -1971.473 12.825276 25.988691 0.98085142 11.506286 -1971.473 0 727300 -1971.473 -1971.473 -0.0085632967 0.050480478 -0.031936951 -0.044233417 -1971.473 0 727400 -1971.473 -1971.473 0.0092072046 -0.26363196 -0.074096439 0.36535001 -1971.473 0 727500 -1971.473 -1971.473 -0.0036365275 -0.0015738633 0.00056141648 -0.0098971355 -1971.473 0 727600 -1971.473 -1971.473 -8.0216577e-08 8.2411014e-06 6.9442443e-06 -1.5425995e-05 -1971.473 0 727683 -1971.473 -1971.473 1.9856988e-08 1.5434732e-07 3.510216e-08 -1.2987852e-07 -1971.473 0 Loop time of 2.78115 on 1 procs for 805 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 = -1971.41324956 -1971.4730207 -1971.4730207 Force two-norm initial, final = 12.71 1.89185e-10 Force max component initial, final = 11.9263 1.33842e-10 Final line search alpha, max atom move = 1 1.33842e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0204 | 2.0204 | 2.0204 | 0.0 | 72.65 Neigh | 0.42604 | 0.42604 | 0.42604 | 0.0 | 15.32 Comm | 0.055697 | 0.055697 | 0.055697 | 0.0 | 2.00 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.03 Other | | 0.2779 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 727683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727683 -1971.884 -1971.884 -2301.4081 -2765.4922 2312.0436 -6450.7756 -1971.884 0 727700 -1971.8947 -1971.8947 -281.12659 -429.91231 -95.602361 -317.8651 -1971.8947 0 727800 -1971.8971 -1971.8971 41.401053 5.1249797 -0.97996541 120.05814 -1971.8971 0 727900 -1971.8971 -1971.8971 -4.5785237 -22.532344 10.064638 -1.2678651 -1971.8971 0 728000 -1971.8971 -1971.8971 3.7340348 14.223596 -1.1065447 -1.9149468 -1971.8971 0 728100 -1971.8971 -1971.8971 -0.45307323 0.27037137 -0.52324999 -1.1063411 -1971.8971 0 728200 -1971.8971 -1971.8971 0.33081923 0.12704455 0.16672574 0.69868741 -1971.8971 0 728300 -1971.8971 -1971.8971 0.39518303 0.71071535 0.61246396 -0.13763022 -1971.8971 0 728400 -1971.8971 -1971.8971 -0.29904066 -0.28545218 -0.27612868 -0.33554111 -1971.8971 0 728500 -1971.8971 -1971.8971 0.00065250887 -0.0014534074 0.00085871376 0.0025522202 -1971.8971 0 728600 -1971.8971 -1971.8971 -7.8099158e-06 2.6079724e-05 -6.3442326e-06 -4.3165239e-05 -1971.8971 0 728700 -1971.8971 -1971.8971 -4.4629483e-07 3.2055717e-07 -1.0518459e-07 -1.5542571e-06 -1971.8971 0 728800 -1971.8971 -1971.8971 -4.3234763e-08 -9.6071009e-08 2.3198936e-08 -5.6832215e-08 -1971.8971 0 728817 -1971.8971 -1971.8971 -1.5036348e-08 8.0643726e-10 -4.0887868e-09 -4.1826695e-08 -1971.8971 0 Loop time of 3.8024 on 1 procs for 1134 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 = -1971.88395335 -1971.89712415 -1971.89712415 Force two-norm initial, final = 6.67074 5.57234e-11 Force max component initial, final = 5.59393 3.62722e-11 Final line search alpha, max atom move = 1 3.62722e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0337 | 3.0337 | 3.0337 | 0.0 | 79.78 Neigh | 0.33239 | 0.33239 | 0.33239 | 0.0 | 8.74 Comm | 0.11137 | 0.11137 | 0.11137 | 0.0 | 2.93 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.03 Other | | 0.3234 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 728817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728817 -1971.8027 -1971.8027 431.72168 -3462.8861 3107.8072 1650.2439 -1971.8027 0 728900 -1971.8039 -1971.8039 -3.0227931 31.569615 -1.6011104 -39.036884 -1971.8039 0 729000 -1971.8039 -1971.8039 -19.917466 -7.3648235 -43.082572 -9.3050024 -1971.8039 0 729100 -1971.8039 -1971.8039 0.78231393 1.5092052 0.47722926 0.3605073 -1971.8039 0 729200 -1971.8039 -1971.8039 -0.0036165745 -0.0017887537 -0.0039562188 -0.0051047509 -1971.8039 0 729300 -1971.8039 -1971.8039 -0.00053427458 0.00016185829 -0.001005421 -0.00075926105 -1971.8039 0 729400 -1971.8039 -1971.8039 -1.1251893e-06 2.7364467e-06 -2.4472816e-06 -3.664733e-06 -1971.8039 0 729415 -1971.8039 -1971.8039 1.3350692e-06 1.8934035e-06 1.9520106e-07 1.9166031e-06 -1971.8039 0 Loop time of 2.18199 on 1 procs for 598 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 = -1971.8027229 -1971.80394877 -1971.80394877 Force two-norm initial, final = 4.30647 2.43372e-09 Force max component initial, final = 3.00249 1.66175e-09 Final line search alpha, max atom move = 1 1.66175e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.695 | 1.695 | 1.695 | 0.0 | 77.68 Neigh | 0.21247 | 0.21247 | 0.21247 | 0.0 | 9.74 Comm | 0.059547 | 0.059547 | 0.059547 | 0.0 | 2.73 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.03 Other | | 0.2142 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 729415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729415 -1971.2607 -1971.2607 2941.8846 -3723.9231 3736.596 8812.9809 -1971.2607 0 729500 -1971.283 -1971.283 14.839373 -25.428765 -16.164752 86.111636 -1971.283 0 729600 -1971.2832 -1971.2832 -4.6191298 -4.5105036 -1.8364099 -7.5104758 -1971.2832 0 729700 -1971.2832 -1971.2832 -7.256802 11.402739 -19.648868 -13.524277 -1971.2832 0 729800 -1971.2832 -1971.2832 -1.0592397 5.8342563 -3.3708939 -5.6410815 -1971.2832 0 729900 -1971.2832 -1971.2832 -2.0808474 -1.0156058 -3.8547093 -1.372227 -1971.2832 0 730000 -1971.2832 -1971.2832 -0.11643394 -0.15406801 -0.0938135 -0.1014203 -1971.2832 0 730100 -1971.2832 -1971.2832 -4.3048296e-05 -0.00012657077 -7.6348508e-05 7.3774387e-05 -1971.2832 0 730200 -1971.2832 -1971.2832 -9.717752e-09 -2.2409405e-08 -2.9541163e-08 2.2797313e-08 -1971.2832 0 730204 -1971.2832 -1971.2832 -9.6533227e-08 -1.7295276e-07 -1.0754899e-07 -9.0979291e-09 -1971.2832 0 Loop time of 3.49858 on 1 procs for 789 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.26068153 -1971.28320986 -1971.28320986 Force two-norm initial, final = 9.25692 1.9871e-10 Force max component initial, final = 7.64147 1.50017e-10 Final line search alpha, max atom move = 1 1.50017e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5786 | 2.5786 | 2.5786 | 0.0 | 73.71 Neigh | 0.34481 | 0.34481 | 0.34481 | 0.0 | 9.86 Comm | 0.17165 | 0.17165 | 0.17165 | 0.0 | 4.91 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.03 Other | | 0.4024 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 730204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730204 -1970.4509 -1970.4509 4820.1413 -3410.9301 3946.7339 13924.62 -1970.4509 0 730300 -1970.5018 -1970.5018 -223.17962 -227.04248 -144.59853 -297.89785 -1970.5018 0 730400 -1970.502 -1970.502 1.9455043 -1.2784188 0.73062101 6.3843106 -1970.502 0 730500 -1970.5021 -1970.5021 -1.6834325 -1.246023 -1.2951623 -2.5091122 -1970.5021 0 730600 -1970.5021 -1970.5021 1.8556012 1.479896 2.0598789 2.0270288 -1970.5021 0 730700 -1970.5021 -1970.5021 -0.10670831 -0.052087525 0.028822205 -0.29685962 -1970.5021 0 730800 -1970.5021 -1970.5021 0.23521964 -0.237298 0.42729879 0.51565812 -1970.5021 0 730900 -1970.5021 -1970.5021 -0.14213094 -0.57309469 -0.024779256 0.17148114 -1970.5021 0 731000 -1970.5021 -1970.5021 0.021482262 -0.096300303 0.11000689 0.050740198 -1970.5021 0 731100 -1970.5021 -1970.5021 0.0012050569 0.00077114393 0.00147438 0.0013696468 -1970.5021 0 731200 -1970.5021 -1970.5021 1.509392e-05 2.5232811e-05 5.9484702e-06 1.4100478e-05 -1970.5021 0 731300 -1970.5021 -1970.5021 7.1835257e-08 1.0845075e-08 1.0003981e-07 1.0462089e-07 -1970.5021 0 731332 -1970.5021 -1970.5021 3.0554529e-08 9.2133705e-09 6.6427331e-08 1.6022884e-08 -1970.5021 0 Loop time of 5.05163 on 1 procs for 1128 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.45093563 -1970.50205841 -1970.50205841 Force two-norm initial, final = 13.4622 1.78306e-10 Force max component initial, final = 12.0757 5.76162e-11 Final line search alpha, max atom move = 1 5.76162e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8611 | 3.8611 | 3.8611 | 0.0 | 76.43 Neigh | 0.48886 | 0.48886 | 0.48886 | 0.0 | 9.68 Comm | 0.25689 | 0.25689 | 0.25689 | 0.0 | 5.09 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.03 Other | | 0.4432 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 731332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731332 -1969.5569 -1969.5569 5374.586 -3292.5663 3733.6016 15682.723 -1969.5569 0 731400 -1969.6194 -1969.6194 1052.2541 3335.3597 29.185494 -207.78288 -1969.6194 0 731500 -1969.6215 -1969.6215 -39.150291 42.236895 -155.69318 -3.9945874 -1969.6215 0 731600 -1969.6215 -1969.6215 -14.89365 -26.687554 -29.251886 11.258491 -1969.6215 0 731700 -1969.6215 -1969.6215 -0.020874798 1.6163332 -2.6914932 1.0125357 -1969.6215 0 731800 -1969.6215 -1969.6215 0.99880745 0.12190834 1.0429153 1.8315987 -1969.6215 0 731900 -1969.6215 -1969.6215 0.28417826 -0.72406269 0.30903853 1.2675589 -1969.6215 0 732000 -1969.6215 -1969.6215 -0.34721674 -0.37888606 -0.42204896 -0.24071519 -1969.6215 0 732010 -1969.6215 -1969.6215 -0.20823341 -0.13592201 0.012180751 -0.50095896 -1969.6215 0 Loop time of 3.08869 on 1 procs for 678 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 = -1969.55693009 -1969.62151928 -1969.62151928 Force two-norm initial, final = 14.9339 0.000565184 Force max component initial, final = 13.6041 0.000434533 Final line search alpha, max atom move = 1 0.000434533 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.117 | 2.117 | 2.117 | 0.0 | 68.54 Neigh | 0.54516 | 0.54516 | 0.54516 | 0.0 | 17.65 Comm | 0.16152 | 0.16152 | 0.16152 | 0.0 | 5.23 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.03 Other | | 0.2641 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 201 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 : 732010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732010 -1968.6971 -1968.6971 5392.1175 -2764.674 3311.3132 15629.713 -1968.6971 0 732100 -1968.7599 -1968.7599 -159.09382 -50.711175 -131.06051 -295.50977 -1968.7599 0 732200 -1968.7602 -1968.7602 -51.636214 -30.825686 -33.659263 -90.423694 -1968.7602 0 732300 -1968.7602 -1968.7602 9.0702114 13.403843 0.22920123 13.57759 -1968.7602 0 732400 -1968.7602 -1968.7602 -0.47997451 -0.37367547 0.083211873 -1.1494599 -1968.7602 0 732500 -1968.7602 -1968.7602 -0.2698348 0.036788433 -0.34143943 -0.5048534 -1968.7602 0 732600 -1968.7602 -1968.7602 0.0056131845 0.023559707 0.042866928 -0.049587081 -1968.7602 0 732700 -1968.7602 -1968.7602 0.0010190444 0.0010266269 0.0016200582 0.00041044795 -1968.7602 0 732709 -1968.7602 -1968.7602 -0.0012213062 -0.00089718366 -0.0010230916 -0.0017436432 -1968.7602 0 Loop time of 3.49886 on 1 procs for 699 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.69714391 -1968.76022552 -1968.76022552 Force two-norm initial, final = 14.7179 1.94843e-06 Force max component initial, final = 13.5624 1.51294e-06 Final line search alpha, max atom move = 1 1.51294e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3879 | 2.3879 | 2.3879 | 0.0 | 68.25 Neigh | 0.66731 | 0.66731 | 0.66731 | 0.0 | 19.07 Comm | 0.12979 | 0.12979 | 0.12979 | 0.0 | 3.71 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.013595 | 0.013595 | 0.013595 | 0.0 | 0.39 Other | | 0.3001 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 732709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732709 -1967.9399 -1967.9399 4734.2008 -2387.0737 2769.8269 13819.849 -1967.9399 0 732800 -1967.9896 -1967.9896 379.53209 656.23049 262.20471 220.16108 -1967.9896 0 732900 -1967.9902 -1967.9902 -2.8976039 8.450574 -10.900027 -6.2433585 -1967.9902 0 733000 -1967.9902 -1967.9902 -19.123406 13.162873 -13.845295 -56.687797 -1967.9902 0 733100 -1967.9902 -1967.9902 0.11995599 0.19808307 0.171545 -0.0097600979 -1967.9902 0 733200 -1967.9902 -1967.9902 -0.03271477 -0.43263998 0.43107188 -0.096576214 -1967.9902 0 733300 -1967.9902 -1967.9902 0.19335172 0.24163318 -0.0015832084 0.34000519 -1967.9902 0 733400 -1967.9902 -1967.9902 -0.006188051 -0.019419801 -0.023237093 0.024092742 -1967.9902 0 733500 -1967.9902 -1967.9902 0.0032075859 0.0012061158 -0.0032796287 0.011696271 -1967.9902 0 733577 -1967.9902 -1967.9902 0.00015712133 0.00010927209 0.00026153967 0.00010055223 -1967.9902 0 Loop time of 3.80972 on 1 procs for 868 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.93994166 -1967.99019355 -1967.99019355 Force two-norm initial, final = 12.992 2.76825e-07 Force max component initial, final = 11.9958 2.27076e-07 Final line search alpha, max atom move = 1 2.27076e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8863 | 2.8863 | 2.8863 | 0.0 | 75.76 Neigh | 0.50097 | 0.50097 | 0.50097 | 0.0 | 13.15 Comm | 0.12877 | 0.12877 | 0.12877 | 0.0 | 3.38 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.03 Other | | 0.2925 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 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 : 733577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733577 -1967.3171 -1967.3171 3878.5295 -1901.0084 2131.4909 11405.106 -1967.3171 0 733600 -1967.3481 -1967.3481 -26.104548 364.01768 4.8286633 -447.15999 -1967.3481 0 733700 -1967.3516 -1967.3516 -21.826161 -11.252528 -14.652372 -39.573585 -1967.3516 0 733800 -1967.3516 -1967.3516 -5.0201957 -3.9906518 -1.4128819 -9.6570534 -1967.3516 0 733900 -1967.3517 -1967.3517 -1.5483935 -1.161502 -1.7185409 -1.7651377 -1967.3517 0 734000 -1967.3517 -1967.3517 -0.18890106 -0.33291811 -0.23693171 0.0031466388 -1967.3517 0 734100 -1967.3517 -1967.3517 -0.00065448598 -0.00099692331 4.0817681e-06 -0.00097061638 -1967.3517 0 734200 -1967.3517 -1967.3517 -4.0774052e-06 -1.7815118e-06 -5.3308419e-06 -5.1198619e-06 -1967.3517 0 734267 -1967.3517 -1967.3517 8.3016715e-08 1.0550254e-07 4.507717e-08 9.8470438e-08 -1967.3517 0 Loop time of 3.29535 on 1 procs for 690 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.31710701 -1967.35165281 -1967.35165281 Force two-norm initial, final = 10.6906 1.89111e-10 Force max component initial, final = 9.90271 9.16325e-11 Final line search alpha, max atom move = 1 9.16325e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3723 | 2.3723 | 2.3723 | 0.0 | 71.99 Neigh | 0.49236 | 0.49236 | 0.49236 | 0.0 | 14.94 Comm | 0.17597 | 0.17597 | 0.17597 | 0.0 | 5.34 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.02 Other | | 0.2538 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 204 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 : 734267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734267 -1966.8452 -1966.8452 3015.9067 -1406.5589 1627.6616 8826.6175 -1966.8452 0 734300 -1966.8645 -1966.8645 -127.58292 -308.14606 -134.16209 59.559399 -1966.8645 0 734400 -1966.8655 -1966.8655 107.1112 536.86719 210.75484 -426.28844 -1966.8655 0 734500 -1966.8656 -1966.8656 22.452285 -4.9373732 42.590741 29.703487 -1966.8656 0 734600 -1966.8656 -1966.8656 -6.7025072 -12.446713 3.2801344 -10.940943 -1966.8656 0 734700 -1966.8656 -1966.8656 0.39958653 1.7775612 0.59073891 -1.1695406 -1966.8656 0 734800 -1966.8656 -1966.8656 0.40093083 0.61609147 -0.68303182 1.2697329 -1966.8656 0 734900 -1966.8656 -1966.8656 0.23670894 0.45855714 0.46766486 -0.21609518 -1966.8656 0 734930 -1966.8656 -1966.8656 0.073924409 0.2745549 0.061972834 -0.11475451 -1966.8656 0 Loop time of 3.48296 on 1 procs for 663 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 = -1966.84520633 -1966.86558443 -1966.86558443 Force two-norm initial, final = 8.24949 0.000312052 Force max component initial, final = 7.6658 0.000238502 Final line search alpha, max atom move = 1 0.000238502 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4987 | 2.4987 | 2.4987 | 0.0 | 71.74 Neigh | 0.57824 | 0.57824 | 0.57824 | 0.0 | 16.60 Comm | 0.17401 | 0.17401 | 0.17401 | 0.0 | 5.00 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.02 Other | | 0.231 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 192 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 : 734930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734930 -1966.5316 -1966.5316 1987.3449 -1022.8012 1080.1402 5904.6958 -1966.5316 0 735000 -1966.5406 -1966.5406 -218.3821 -61.549873 -423.69523 -169.90119 -1966.5406 0 735100 -1966.5408 -1966.5408 14.285878 25.138993 -5.3529335 23.071574 -1966.5408 0 735200 -1966.5408 -1966.5408 -2.8763558 -1.4403444 -3.3573973 -3.8313258 -1966.5408 0 735300 -1966.5408 -1966.5408 -2.9081959 -0.66652855 -3.2261535 -4.8319055 -1966.5408 0 735400 -1966.5408 -1966.5408 -1.4922312 -1.4694134 -2.470109 -0.53717111 -1966.5408 0 735500 -1966.5408 -1966.5408 -0.68237554 -2.0056162 0.1319637 -0.1734741 -1966.5408 0 735600 -1966.5408 -1966.5408 0.053192511 0.48859534 -0.13316883 -0.19584897 -1966.5408 0 735700 -1966.5408 -1966.5408 0.20548123 -0.97764932 1.1674628 0.42663024 -1966.5408 0 735800 -1966.5408 -1966.5408 0.0097833275 0.016429172 -0.051942324 0.064863134 -1966.5408 0 735900 -1966.5408 -1966.5408 0.0072197739 0.0061749706 0.01136174 0.004122611 -1966.5408 0 736000 -1966.5408 -1966.5408 0.0028278505 0.0032226334 0.0031343738 0.0021265443 -1966.5408 0 736100 -1966.5408 -1966.5408 -2.7751968e-08 -3.4067111e-07 2.5625121e-07 1.1639938e-09 -1966.5408 0 736105 -1966.5408 -1966.5408 2.1983219e-08 -1.7137102e-08 1.0697109e-08 7.2389651e-08 -1966.5408 0 Loop time of 5.12199 on 1 procs for 1175 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.53160844 -1966.54077091 -1966.54077091 Force two-norm initial, final = 5.52471 2.86741e-10 Force max component initial, final = 5.12915 6.28811e-11 Final line search alpha, max atom move = 1 6.28811e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7689 | 3.7689 | 3.7689 | 0.0 | 73.58 Neigh | 0.60887 | 0.60887 | 0.60887 | 0.0 | 11.89 Comm | 0.20404 | 0.20404 | 0.20404 | 0.0 | 3.98 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.03 Other | | 0.5385 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 201 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 : 736105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736105 -1966.3789 -1966.3789 1001.5023 -430.88561 512.43313 2922.9593 -1966.3789 0 736200 -1966.3811 -1966.3811 4.5090889 -21.384321 11.768366 23.143221 -1966.3811 0 736300 -1966.3811 -1966.3811 -3.7789086 0.76041887 -2.2351188 -9.8620259 -1966.3811 0 736400 -1966.3811 -1966.3811 -2.1023307 -6.9908839 -2.6248948 3.3087866 -1966.3811 0 736500 -1966.3811 -1966.3811 0.0038688034 -0.04400125 -0.0057148237 0.061322484 -1966.3811 0 736600 -1966.3811 -1966.3811 0.0034725569 0.0070303083 0.00065333564 0.0027340266 -1966.3811 0 736700 -1966.3811 -1966.3811 9.6198564e-05 0.00030072857 0.00029997494 -0.00031210782 -1966.3811 0 736762 -1966.3811 -1966.3811 2.958415e-07 1.8125545e-07 3.9310486e-07 3.1316418e-07 -1966.3811 0 Loop time of 3.1945 on 1 procs for 657 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 = -1966.37888468 -1966.38114906 -1966.38114906 Force two-norm initial, final = 2.72049 5.9018e-10 Force max component initial, final = 2.53938 3.41539e-10 Final line search alpha, max atom move = 1 3.41539e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4268 | 2.4268 | 2.4268 | 0.0 | 75.97 Neigh | 0.35736 | 0.35736 | 0.35736 | 0.0 | 11.19 Comm | 0.071995 | 0.071995 | 0.071995 | 0.0 | 2.25 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.03 Other | | 0.3373 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 130 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 : 736762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736762 -1966.3865 -1966.3865 -24.629598 10.835229 -11.373566 -73.350458 -1966.3865 0 736800 -1966.3865 -1966.3865 -0.082804839 -0.88350007 1.9863224 -1.3512368 -1966.3865 0 736900 -1966.3865 -1966.3865 0.10119207 0.11932217 0.10734406 0.07690996 -1966.3865 0 737000 -1966.3865 -1966.3865 0.10905267 0.053948184 0.14907726 0.12413256 -1966.3865 0 737100 -1966.3865 -1966.3865 0.0052773022 0.013780377 0.0045844815 -0.0025329525 -1966.3865 0 737200 -1966.3865 -1966.3865 8.5233363e-06 -0.00017020949 -0.00047662585 0.00067240535 -1966.3865 0 737300 -1966.3865 -1966.3865 6.2007724e-08 -5.8374705e-08 1.0077609e-08 2.3432027e-07 -1966.3865 0 737301 -1966.3865 -1966.3865 -4.8677494e-08 -5.6045724e-08 -4.1695575e-08 -4.8291182e-08 -1966.3865 0 Loop time of 2.1085 on 1 procs for 539 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 = -1966.3865123 -1966.38651352 -1966.38651352 Force two-norm initial, final = 0.0673705 1.0822e-10 Force max component initial, final = 0.0637291 4.86941e-11 Final line search alpha, max atom move = 1 4.86941e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8138 | 1.8138 | 1.8138 | 0.0 | 86.03 Neigh | 0.018236 | 0.018236 | 0.018236 | 0.0 | 0.86 Comm | 0.066354 | 0.066354 | 0.066354 | 0.0 | 3.15 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.03 Other | | 0.2092 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737301 -1966.5551 -1966.5551 -1044.9069 453.61031 -537.35832 -3050.9726 -1966.5551 0 737400 -1966.5575 -1966.5575 -23.685387 -19.334059 -51.34214 -0.37996138 -1966.5575 0 737500 -1966.5575 -1966.5575 -4.2218969 -0.82523163 -8.684422 -3.156037 -1966.5575 0 737600 -1966.5575 -1966.5575 0.27587815 1.4125847 -0.011751345 -0.57319886 -1966.5575 0 737700 -1966.5575 -1966.5575 -0.019828465 -0.0012530637 -0.1826874 0.12445507 -1966.5575 0 737800 -1966.5575 -1966.5575 -0.0077961081 -0.00835167 -0.009606941 -0.0054297134 -1966.5575 0 737900 -1966.5575 -1966.5575 -0.00035045293 0.0003675047 -0.00095506722 -0.00046379627 -1966.5575 0 738000 -1966.5575 -1966.5575 -4.3321973e-08 5.9709845e-06 4.3023275e-07 -6.5311832e-06 -1966.5575 0 738100 -1966.5575 -1966.5575 -7.3371789e-08 -4.939045e-08 -5.6671042e-08 -1.1405388e-07 -1966.5575 0 Loop time of 3.18383 on 1 procs for 799 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 = -1966.55505759 -1966.5575209 -1966.5575209 Force two-norm initial, final = 2.83461 1.31197e-10 Force max component initial, final = 2.65077 9.90937e-11 Final line search alpha, max atom move = 1 9.90937e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6523 | 2.6523 | 2.6523 | 0.0 | 83.30 Neigh | 0.13625 | 0.13625 | 0.13625 | 0.0 | 4.28 Comm | 0.092279 | 0.092279 | 0.092279 | 0.0 | 2.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.03 Other | | 0.3018 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 738100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738100 -1966.8837 -1966.8837 -1843.9013 1063.8831 -943.65238 -5651.9347 -1966.8837 0 738200 -1966.8928 -1966.8928 -229.7396 -286.68198 -188.75127 -213.78554 -1966.8928 0 738300 -1966.8929 -1966.8929 -7.341412 1.2804805 -7.2284345 -16.076282 -1966.8929 0 738400 -1966.8929 -1966.8929 0.73834367 1.6764004 1.6366128 -1.0979822 -1966.8929 0 738500 -1966.8929 -1966.8929 0.033504861 0.076223051 0.052839412 -0.028547879 -1966.8929 0 738600 -1966.8929 -1966.8929 -6.1108187e-05 -6.9639717e-05 -5.9652186e-05 -5.4032659e-05 -1966.8929 0 738688 -1966.8929 -1966.8929 1.0491732e-06 1.1234108e-06 2.0232502e-06 8.5843315e-10 -1966.8929 0 Loop time of 2.79627 on 1 procs for 588 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 = -1966.88374534 -1966.89292138 -1966.89292138 Force two-norm initial, final = 5.29219 2.19859e-09 Force max component initial, final = 4.91021 1.75752e-09 Final line search alpha, max atom move = 1 1.75752e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9819 | 1.9819 | 1.9819 | 0.0 | 70.88 Neigh | 0.37318 | 0.37318 | 0.37318 | 0.0 | 13.35 Comm | 0.13468 | 0.13468 | 0.13468 | 0.0 | 4.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.03 Other | | 0.3056 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 132 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 : 738688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738688 -1967.3701 -1967.3701 -2716.8997 1322.4613 -1371.2209 -8101.9394 -1967.3701 0 738700 -1967.386 -1967.386 348.04937 774.60509 29.863589 239.67942 -1967.386 0 738800 -1967.3896 -1967.3896 -40.001278 -95.111292 -4.1382041 -20.754339 -1967.3896 0 738900 -1967.3897 -1967.3897 7.8459306 4.9599542 7.5867374 10.9911 -1967.3897 0 739000 -1967.3897 -1967.3897 2.0270082 -0.4204739 6.221466 0.28003248 -1967.3897 0 739100 -1967.3897 -1967.3897 -0.052239939 0.15859245 -0.011937458 -0.30337481 -1967.3897 0 739200 -1967.3897 -1967.3897 0.16387739 0.32228511 -0.069232126 0.23857919 -1967.3897 0 739300 -1967.3897 -1967.3897 0.10277752 0.091146813 0.14662768 0.070558069 -1967.3897 0 739400 -1967.3897 -1967.3897 0.16843747 0.028541461 0.31807407 0.15869687 -1967.3897 0 739500 -1967.3897 -1967.3897 -0.0089160402 0.008660979 -0.022424185 -0.012984914 -1967.3897 0 739600 -1967.3897 -1967.3897 -3.2489877e-05 -5.8159595e-05 1.7256085e-05 -5.6566121e-05 -1967.3897 0 739700 -1967.3897 -1967.3897 4.4915353e-07 9.4847149e-07 1.6957472e-06 -1.2967581e-06 -1967.3897 0 739800 -1967.3897 -1967.3897 5.4963334e-09 3.6087696e-10 2.1559869e-08 -5.4317458e-09 -1967.3897 0 739841 -1967.3897 -1967.3897 5.6287739e-08 2.0613489e-08 1.1145287e-07 3.6796857e-08 -1967.3897 0 Loop time of 5.40798 on 1 procs for 1153 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 = -1967.37005791 -1967.38965667 -1967.38965667 Force two-norm initial, final = 7.57073 1.05724e-10 Force max component initial, final = 7.03775 9.67966e-11 Final line search alpha, max atom move = 1 9.67966e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9245 | 3.9245 | 3.9245 | 0.0 | 72.57 Neigh | 0.61263 | 0.61263 | 0.61263 | 0.0 | 11.33 Comm | 0.32163 | 0.32163 | 0.32163 | 0.0 | 5.95 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.01 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.03 Other | | 0.5475 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739841 -1968.0042 -1968.0042 -3607.8561 1751.213 -1978.9717 -10595.81 -1968.0042 0 739900 -1968.0366 -1968.0366 -520.87497 -979.73244 1285.5472 -1868.4396 -1968.0366 0 740000 -1968.0373 -1968.0373 18.098151 -87.613038 98.263956 43.643534 -1968.0373 0 740100 -1968.0373 -1968.0373 -12.984177 -23.771415 7.0949735 -22.276088 -1968.0373 0 740200 -1968.0373 -1968.0373 -9.7193405 -3.2620512 -16.409269 -9.4867019 -1968.0373 0 740300 -1968.0373 -1968.0373 0.092375645 0.062302905 0.048305802 0.16651823 -1968.0373 0 740400 -1968.0373 -1968.0373 0.11440709 0.14146478 0.12371606 0.078040432 -1968.0373 0 740500 -1968.0373 -1968.0373 -0.007271236 0.11269352 -0.096114204 -0.038393022 -1968.0373 0 740600 -1968.0373 -1968.0373 -0.0026108571 -0.0027869159 -0.0024455778 -0.0026000775 -1968.0373 0 740700 -1968.0373 -1968.0373 3.2177732e-06 5.1237753e-06 -6.7520908e-05 7.2050453e-05 -1968.0373 0 740740 -1968.0373 -1968.0373 6.9828288e-06 9.6739434e-06 4.7534477e-07 1.0799198e-05 -1968.0373 0 Loop time of 4.15739 on 1 procs for 899 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 = -1968.0041599 -1968.03732281 -1968.03732281 Force two-norm initial, final = 9.91497 1.26735e-08 Force max component initial, final = 9.20227 9.37914e-09 Final line search alpha, max atom move = 1 9.37914e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.951 | 2.951 | 2.951 | 0.0 | 70.98 Neigh | 0.58898 | 0.58898 | 0.58898 | 0.0 | 14.17 Comm | 0.20237 | 0.20237 | 0.20237 | 0.0 | 4.87 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.03 Other | | 0.4138 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 202 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 : 740740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740740 -1968.7677 -1968.7677 -4316.7586 2090.1242 -2467.7989 -12572.601 -1968.7677 0 740800 -1968.8133 -1968.8133 -267.83055 -958.63697 -121.4892 276.63451 -1968.8133 0 740900 -1968.8149 -1968.8149 3.6357622 2.4826502 5.1640281 3.2606083 -1968.8149 0 741000 -1968.8149 -1968.8149 -8.2208788 -26.393109 5.018386 -3.2879131 -1968.8149 0 741100 -1968.8149 -1968.8149 -0.64279348 1.0779953 -1.606569 -1.3998068 -1968.8149 0 741200 -1968.8149 -1968.8149 0.54708167 0.35123423 0.84830812 0.44170266 -1968.8149 0 741300 -1968.8149 -1968.8149 0.3073319 0.18274392 0.53979628 0.19945551 -1968.8149 0 741400 -1968.8149 -1968.8149 0.11769578 0.18462189 -0.047117424 0.21558287 -1968.8149 0 741500 -1968.8149 -1968.8149 -0.016253191 0.28368217 -0.095450782 -0.23699097 -1968.8149 0 741600 -1968.8149 -1968.8149 0.0017156459 0.0011616577 0.0017801836 0.0022050965 -1968.8149 0 741700 -1968.8149 -1968.8149 -0.0006961528 0.00074407004 -0.0012018284 -0.0016307001 -1968.8149 0 741800 -1968.8149 -1968.8149 -3.7584657e-06 -0.00030168113 0.00016530898 0.00012509675 -1968.8149 0 741900 -1968.8149 -1968.8149 4.8658158e-07 2.4677537e-07 1.0284055e-06 1.8456391e-07 -1968.8149 0 741974 -1968.8149 -1968.8149 -1.4444939e-07 1.3178692e-07 -3.1010717e-07 -2.5502791e-07 -1968.8149 0 Loop time of 5.49263 on 1 procs for 1234 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.76773453 -1968.81487168 -1968.81487168 Force two-norm initial, final = 11.7819 3.74987e-10 Force max component initial, final = 10.9163 2.69187e-10 Final line search alpha, max atom move = 1 2.69187e-10 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1017 | 4.1017 | 4.1017 | 0.0 | 74.68 Neigh | 0.53317 | 0.53317 | 0.53317 | 0.0 | 9.71 Comm | 0.25478 | 0.25478 | 0.25478 | 0.0 | 4.64 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.01796 | 0.01796 | 0.01796 | 0.0 | 0.33 Other | | 0.5847 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 741974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741974 -1969.6239 -1969.6239 -4877.7794 2412.6779 -2991.7043 -14054.312 -1969.6239 0 742000 -1969.6772 -1969.6772 469.92151 445.00495 261.55892 703.20065 -1969.6772 0 742100 -1969.6822 -1969.6822 25.568553 20.292413 29.506938 26.906308 -1969.6822 0 742200 -1969.6823 -1969.6823 2.2092382 -1.9164709 7.6401865 0.90399886 -1969.6823 0 742300 -1969.6823 -1969.6823 -2.2748983 -2.2178347 -1.4539832 -3.1528771 -1969.6823 0 742400 -1969.6823 -1969.6823 0.39526385 0.60847575 1.8624503 -1.2851345 -1969.6823 0 742500 -1969.6823 -1969.6823 0.096806433 -0.0018550551 0.015915081 0.27635927 -1969.6823 0 742600 -1969.6823 -1969.6823 -0.0091165853 0.083588609 0.18450654 -0.2954449 -1969.6823 0 742700 -1969.6823 -1969.6823 0.0053216935 0.0027166984 0.011079098 0.0021692837 -1969.6823 0 742800 -1969.6823 -1969.6823 -4.825382e-05 0.00019635619 0.00047904418 -0.00082016182 -1969.6823 0 742837 -1969.6823 -1969.6823 0.00023727852 0.00025190154 0.00019717809 0.00026275594 -1969.6823 0 Loop time of 3.39577 on 1 procs for 863 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.62391952 -1969.68228046 -1969.68228046 Force two-norm initial, final = 13.2023 3.65777e-07 Force max component initial, final = 12.1992 2.28084e-07 Final line search alpha, max atom move = 1 2.28084e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5704 | 2.5704 | 2.5704 | 0.0 | 75.69 Neigh | 0.36663 | 0.36663 | 0.36663 | 0.0 | 10.80 Comm | 0.12398 | 0.12398 | 0.12398 | 0.0 | 3.65 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.03 Other | | 0.3337 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 742837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742837 -1970.5052 -1970.5052 -4716.6967 2882.3161 -3243.6128 -13788.793 -1970.5052 0 742900 -1970.5621 -1970.5621 9.5553053 1150.7995 -176.10121 -946.03237 -1970.5621 0 743000 -1970.564 -1970.564 -14.150992 -92.662244 53.710691 -3.5014219 -1970.564 0 743100 -1970.564 -1970.564 -64.068703 -74.341894 -68.368727 -49.495489 -1970.564 0 743200 -1970.564 -1970.564 -1.3365103 6.9106182 -9.1010517 -1.8190973 -1970.564 0 743300 -1970.564 -1970.564 1.0113139 0.96373426 1.103001 0.96720637 -1970.564 0 743400 -1970.564 -1970.564 0.0030662169 -0.017000959 0.016244074 0.0099555353 -1970.564 0 743500 -1970.564 -1970.564 -0.00013980135 0.018693053 -0.026853572 0.0077411148 -1970.564 0 743600 -1970.564 -1970.564 -2.9455883e-05 0.00045027112 -0.00029563641 -0.00024300236 -1970.564 0 743629 -1970.564 -1970.564 3.5909069e-07 5.7827865e-06 6.9560695e-06 -1.1661584e-05 -1970.564 0 Loop time of 3.31685 on 1 procs for 792 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 = -1970.50516474 -1970.564017 -1970.564017 Force two-norm initial, final = 13.1141 1.37031e-08 Force max component initial, final = 11.9648 1.01196e-08 Final line search alpha, max atom move = 1 1.01196e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3136 | 2.3136 | 2.3136 | 0.0 | 69.75 Neigh | 0.60207 | 0.60207 | 0.60207 | 0.0 | 18.15 Comm | 0.12181 | 0.12181 | 0.12181 | 0.0 | 3.67 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.03 Other | | 0.2783 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 215 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 : 743629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743629 -1971.293 -1971.293 -4214.2303 3102.9926 -3478.2102 -12267.473 -1971.293 0 743700 -1971.3379 -1971.3379 19.462525 -5.8610848 186.98373 -122.73508 -1971.3379 0 743800 -1971.3391 -1971.3391 -7.1602552 36.958786 8.72396 -67.163512 -1971.3391 0 743900 -1971.3392 -1971.3392 1.6065867 3.5460916 1.7811494 -0.50748081 -1971.3392 0 744000 -1971.3392 -1971.3392 1.2461197 1.0305905 1.4228021 1.2849664 -1971.3392 0 744100 -1971.3392 -1971.3392 0.18962085 1.4331273 -0.049954478 -0.81431024 -1971.3392 0 744200 -1971.3392 -1971.3392 0.025581407 0.010448916 0.0034649871 0.062830319 -1971.3392 0 744300 -1971.3392 -1971.3392 -0.00467959 -0.0083616121 -0.0033883168 -0.002288841 -1971.3392 0 744400 -1971.3392 -1971.3392 7.9165856e-07 6.7208022e-06 -8.5684161e-05 8.1338335e-05 -1971.3392 0 744458 -1971.3392 -1971.3392 -1.5292677e-06 -7.7897642e-07 -2.5360246e-06 -1.2728022e-06 -1971.3392 0 Loop time of 3.17708 on 1 procs for 829 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.29304247 -1971.33916088 -1971.33916088 Force two-norm initial, final = 11.8778 2.55976e-09 Force max component initial, final = 10.6414 2.19953e-09 Final line search alpha, max atom move = 1 2.19953e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4165 | 2.4165 | 2.4165 | 0.0 | 76.06 Neigh | 0.37179 | 0.37179 | 0.37179 | 0.0 | 11.70 Comm | 0.13006 | 0.13006 | 0.13006 | 0.0 | 4.09 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.03 Other | | 0.2576 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 167 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 : 744458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744458 -1971.8243 -1971.8243 -2725.0714 3283.3816 -3439.7342 -8018.8618 -1971.8243 0 744500 -1971.8435 -1971.8435 -74.555183 522.67056 -487.24746 -259.08864 -1971.8435 0 744600 -1971.8445 -1971.8445 84.31551 16.706381 158.40142 77.838731 -1971.8445 0 744700 -1971.8446 -1971.8446 14.42902 -16.915938 -4.6468591 64.849856 -1971.8446 0 744800 -1971.8446 -1971.8446 1.2090767 0.70694042 0.79346744 2.1268223 -1971.8446 0 744900 -1971.8446 -1971.8446 1.0479595 1.4944269 0.36451629 1.2849354 -1971.8446 0 745000 -1971.8446 -1971.8446 0.065032462 0.077616127 0.054046507 0.063434753 -1971.8446 0 745100 -1971.8446 -1971.8446 -4.0467242e-05 -9.3596221e-05 -0.00011329685 8.5491341e-05 -1971.8446 0 745200 -1971.8446 -1971.8446 -2.9145951e-05 -3.6864734e-05 -2.7742006e-05 -2.2831111e-05 -1971.8446 0 745300 -1971.8446 -1971.8446 4.6619312e-07 -1.1305078e-07 7.8849133e-07 7.2313882e-07 -1971.8446 0 745345 -1971.8446 -1971.8446 -2.2584055e-08 -9.2032758e-08 2.4715526e-08 -4.3493265e-10 -1971.8446 0 Loop time of 4.50963 on 1 procs for 887 steps with 116 atoms 34.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.82428351 -1971.84458272 -1971.84458272 Force two-norm initial, final = 8.39636 1.8696e-10 Force max component initial, final = 6.95404 7.97832e-11 Final line search alpha, max atom move = 1 7.97832e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4143 | 3.4143 | 3.4143 | 0.0 | 75.71 Neigh | 0.4966 | 0.4966 | 0.4966 | 0.0 | 11.01 Comm | 0.20558 | 0.20558 | 0.20558 | 0.0 | 4.56 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.02 Other | | 0.3919 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 745345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745345 -1971.914 -1971.914 -335.77729 3319.8359 -3039.1628 -1288.005 -1971.914 0 745400 -1971.9149 -1971.9149 -36.315809 66.8644 -137.79588 -38.015946 -1971.9149 0 745500 -1971.9149 -1971.9149 2.7099221 1.1169972 2.7012863 4.3114829 -1971.9149 0 745600 -1971.9149 -1971.9149 -0.098026351 0.26501735 -0.0099937867 -0.54910262 -1971.9149 0 745700 -1971.9149 -1971.9149 0.0070500546 -0.012159376 0.020039708 0.013269832 -1971.9149 0 745800 -1971.9149 -1971.9149 -0.00061196816 -0.00025012071 -0.00036282565 -0.0012229581 -1971.9149 0 745900 -1971.9149 -1971.9149 -2.9915854e-08 -4.3802996e-08 1.5196378e-07 -1.9790834e-07 -1971.9149 0 746000 -1971.9149 -1971.9149 3.8772946e-07 2.1926284e-07 6.1710671e-07 3.2681881e-07 -1971.9149 0 746049 -1971.9149 -1971.9149 1.2624305e-07 1.3620299e-07 1.7298111e-07 6.9545056e-08 -1971.9149 0 Loop time of 2.88196 on 1 procs for 704 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.91402382 -1971.91492313 -1971.91492313 Force two-norm initial, final = 4.07578 2.00902e-10 Force max component initial, final = 2.87851 1.50002e-10 Final line search alpha, max atom move = 1 1.50002e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3485 | 2.3485 | 2.3485 | 0.0 | 81.49 Neigh | 0.17078 | 0.17078 | 0.17078 | 0.0 | 5.93 Comm | 0.087038 | 0.087038 | 0.087038 | 0.0 | 3.02 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.03 Other | | 0.2747 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 746049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746049 -1971.4488 -1971.4488 2681.6457 3008.1277 -2312.8249 7349.6343 -1971.4488 0 746100 -1971.4636 -1971.4636 -499.43065 -355.34207 -183.54433 -959.40555 -1971.4636 0 746200 -1971.4642 -1971.4642 -57.345538 -109.69885 2.6795105 -65.017277 -1971.4642 0 746300 -1971.4642 -1971.4642 -6.7170883 4.7496333 -6.0104613 -18.890437 -1971.4642 0 746400 -1971.4642 -1971.4642 -1.5675125 -1.4199058 -1.9548898 -1.3277417 -1971.4642 0 746500 -1971.4642 -1971.4642 0.033584663 0.015796583 0.059496777 0.025460629 -1971.4642 0 746600 -1971.4642 -1971.4642 0.0035186626 0.0045450425 0.0046052723 0.001405673 -1971.4642 0 746700 -1971.4642 -1971.4642 -4.3362882e-06 -4.4499203e-06 5.1557371e-05 -6.0116315e-05 -1971.4642 0 746748 -1971.4642 -1971.4642 -3.4164755e-07 9.9555839e-07 -1.8773515e-06 -1.431495e-07 -1971.4642 0 Loop time of 3.43552 on 1 procs for 699 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.44877186 -1971.46419814 -1971.46419814 Force two-norm initial, final = 7.46924 2.03964e-08 Force max component initial, final = 6.37248 4.15226e-09 Final line search alpha, max atom move = 1 4.15226e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5506 | 2.5506 | 2.5506 | 0.0 | 74.24 Neigh | 0.40911 | 0.40911 | 0.40911 | 0.0 | 11.91 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 2.99 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0093296 | 0.0093296 | 0.0093296 | 0.0 | 0.27 Other | | 0.3637 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 746748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746748 -1970.4756 -1970.4756 5647.681 2388.6245 -1469.1915 16023.61 -1970.4756 0 746800 -1970.5408 -1970.5408 -517.91116 137.43866 -710.91866 -980.25349 -1970.5408 0 746900 -1970.5439 -1970.5439 -94.970895 88.952454 -88.179927 -285.68521 -1970.5439 0 747000 -1970.5439 -1970.5439 4.4141728 14.474386 -4.4297315 3.1978637 -1970.5439 0 747100 -1970.5439 -1970.5439 -2.0636978 -3.3431176 -0.4417014 -2.4062745 -1970.5439 0 747200 -1970.5439 -1970.5439 0.72156147 1.1992217 0.22523445 0.74022829 -1970.5439 0 747300 -1970.5439 -1970.5439 0.012142685 -0.08618703 0.058082293 0.064532793 -1970.5439 0 747400 -1970.5439 -1970.5439 0.00048965359 -0.0015545618 -0.00011485308 0.0031383757 -1970.5439 0 747500 -1970.5439 -1970.5439 1.6905992e-07 -5.8681406e-08 4.1947698e-07 1.4638417e-07 -1970.5439 0 747600 -1970.5439 -1970.5439 -2.5341448e-07 -8.7610615e-07 4.1280325e-07 -2.9694052e-07 -1970.5439 0 747656 -1970.5439 -1970.5439 -1.6567987e-08 -1.1572639e-08 -1.3777777e-08 -2.4353545e-08 -1970.5439 0 Loop time of 4.10272 on 1 procs for 908 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 = -1970.47561394 -1970.54392888 -1970.54392888 Force two-norm initial, final = 14.8125 3.77629e-11 Force max component initial, final = 13.8953 2.11173e-11 Final line search alpha, max atom move = 1 2.11173e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9839 | 2.9839 | 2.9839 | 0.0 | 72.73 Neigh | 0.55667 | 0.55667 | 0.55667 | 0.0 | 13.57 Comm | 0.089649 | 0.089649 | 0.089649 | 0.0 | 2.19 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.03 Other | | 0.4711 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 747656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747656 -1969.1824 -1969.1824 7843.9087 1461.2249 -604.77278 22675.274 -1969.1824 0 747700 -1969.3035 -1969.3035 451.79703 -19.2589 909.61266 465.03735 -1969.3035 0 747800 -1969.3111 -1969.3111 -88.230682 37.505635 -151.04813 -151.14955 -1969.3111 0 747900 -1969.3112 -1969.3112 4.6070417 3.9679621 3.9200239 5.933139 -1969.3112 0 748000 -1969.3112 -1969.3112 0.05876789 -38.026279 16.428513 21.77407 -1969.3112 0 748100 -1969.3112 -1969.3112 0.27126118 9.3342109 -5.5215626 -2.9988648 -1969.3112 0 748200 -1969.3112 -1969.3112 -0.072577949 0.14462452 -0.55345105 0.19109268 -1969.3112 0 748300 -1969.3112 -1969.3112 -0.0011256157 0.0020238064 -0.00050759676 -0.0048930569 -1969.3112 0 748400 -1969.3112 -1969.3112 -2.7565921e-05 0.00012657498 0.00030402982 -0.00051330256 -1969.3112 0 748500 -1969.3112 -1969.3112 -5.8548509e-09 -6.3007915e-08 3.7761167e-08 7.6821949e-09 -1969.3112 0 748585 -1969.3112 -1969.3112 1.2244709e-08 -3.7854928e-08 1.7155423e-08 5.7433632e-08 -1969.3112 0 Loop time of 5.03335 on 1 procs for 929 steps with 116 atoms 34.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.18243779 -1969.31123731 -1969.31123731 Force two-norm initial, final = 20.7013 6.72404e-11 Force max component initial, final = 19.6698 4.98167e-11 Final line search alpha, max atom move = 1 4.98167e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6847 | 3.6847 | 3.6847 | 0.0 | 73.21 Neigh | 0.69462 | 0.69462 | 0.69462 | 0.0 | 13.80 Comm | 0.18642 | 0.18642 | 0.18642 | 0.0 | 3.70 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.02 Other | | 0.4662 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 232 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 : 748585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748585 -1967.7802 -1967.7802 8733.5378 341.29607 -24.16016 25883.478 -1967.7802 0 748600 -1967.9201 -1967.9201 278.53789 -30.176955 -672.40991 1538.2005 -1967.9201 0 748700 -1967.9431 -1967.9431 -70.245049 -167.51648 -46.690316 3.4716496 -1967.9431 0 748800 -1967.9441 -1967.9441 -22.245357 3.3702966 -4.6012329 -65.505134 -1967.9441 0 748900 -1967.9441 -1967.9441 -1.9847266 -4.0185032 -5.5250859 3.5894092 -1967.9441 0 749000 -1967.9441 -1967.9441 -0.73705781 0.11478048 -0.85878568 -1.4671682 -1967.9441 0 749100 -1967.9441 -1967.9441 0.25649511 0.30309822 0.30056453 0.16582257 -1967.9441 0 749200 -1967.9441 -1967.9441 -0.014506115 -0.076714251 -0.022313688 0.055509594 -1967.9441 0 749300 -1967.9441 -1967.9441 0.00097236042 0.00097660571 0.0008400656 0.00110041 -1967.9441 0 749400 -1967.9441 -1967.9441 2.0909782e-08 -7.1477388e-08 6.5949111e-08 6.8257625e-08 -1967.9441 0 749415 -1967.9441 -1967.9441 -3.2101546e-07 -4.5862074e-07 -2.8119453e-07 -2.2323111e-07 -1967.9441 0 Loop time of 4.13812 on 1 procs for 830 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.78019394 -1967.9441107 -1967.9441107 Force two-norm initial, final = 23.5836 5.17708e-10 Force max component initial, final = 22.4628 3.98265e-10 Final line search alpha, max atom move = 1 3.98265e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9629 | 2.9629 | 2.9629 | 0.0 | 71.60 Neigh | 0.5572 | 0.5572 | 0.5572 | 0.0 | 13.47 Comm | 0.17973 | 0.17973 | 0.17973 | 0.0 | 4.34 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.02 Other | | 0.4371 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 206 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 : 749415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749415 -1966.4141 -1966.4141 8881.6489 -346.76206 307.25055 26684.458 -1966.4141 0 749500 -1966.5807 -1966.5807 471.44541 -667.88227 1563.4882 518.73033 -1966.5807 0 749600 -1966.5831 -1966.5831 68.237709 91.777955 56.447621 56.487552 -1966.5831 0 749700 -1966.5831 -1966.5831 -4.9962912 -34.564224 53.757931 -34.18258 -1966.5831 0 749800 -1966.5831 -1966.5831 -2.7624635 -5.5720058 -2.217729 -0.49765581 -1966.5831 0 749900 -1966.5831 -1966.5831 1.2937858 0.70013433 2.1496258 1.0315971 -1966.5831 0 750000 -1966.5831 -1966.5831 0.3637137 0.2759401 0.91532161 -0.10012061 -1966.5831 0 750100 -1966.5831 -1966.5831 0.24284323 0.096467437 0.52977383 0.10228843 -1966.5831 0 750200 -1966.5831 -1966.5831 -0.003553759 -0.0033474003 -0.0046511703 -0.0026627066 -1966.5831 0 750300 -1966.5831 -1966.5831 -1.0411771e-05 -9.6393557e-05 7.3740802e-05 -8.5825576e-06 -1966.5831 0 750400 -1966.5831 -1966.5831 4.7843838e-07 5.1351815e-07 4.4309195e-07 4.7870503e-07 -1966.5831 0 750432 -1966.5831 -1966.5831 -7.9212357e-09 -1.0310903e-08 -7.9172228e-09 -5.5355812e-09 -1966.5831 0 Loop time of 4.68531 on 1 procs for 1017 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.41410018 -1966.58314116 -1966.58314116 Force two-norm initial, final = 24.2886 2.91244e-11 Force max component initial, final = 23.1698 8.95871e-12 Final line search alpha, max atom move = 1 8.95871e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2723 | 3.2723 | 3.2723 | 0.0 | 69.84 Neigh | 0.64376 | 0.64376 | 0.64376 | 0.0 | 13.74 Comm | 0.25796 | 0.25796 | 0.25796 | 0.0 | 5.51 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.03 Other | | 0.5097 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 252 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 : 750432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750432 -1965.1607 -1965.1607 8372.4282 -891.36457 520.66822 25487.981 -1965.1607 0 750500 -1965.3078 -1965.3078 -84.791109 -126.84181 257.5979 -385.12942 -1965.3078 0 750600 -1965.313 -1965.313 -6.7817316 -40.298239 22.134884 -2.1818395 -1965.313 0 750700 -1965.3131 -1965.3131 10.667297 15.604542 -5.1012056 21.498555 -1965.3131 0 750800 -1965.3131 -1965.3131 -5.3120601 -3.6897382 -5.4195824 -6.8268597 -1965.3131 0 750900 -1965.3131 -1965.3131 -1.699797 -2.7071744 -1.7933851 -0.59883136 -1965.3131 0 751000 -1965.3131 -1965.3131 -1.1896438 -0.13318058 -1.4435787 -1.9921722 -1965.3131 0 751100 -1965.3131 -1965.3131 -0.13507785 -0.11289243 -0.10336519 -0.18897595 -1965.3131 0 751200 -1965.3131 -1965.3131 -0.0024348928 -0.0035340009 -0.0020277881 -0.0017428894 -1965.3131 0 751300 -1965.3131 -1965.3131 -0.00020356171 -7.0004743e-05 -5.0861015e-05 -0.00048981937 -1965.3131 0 751400 -1965.3131 -1965.3131 -3.535069e-06 -5.0425166e-06 -2.1017881e-06 -3.4609022e-06 -1965.3131 0 751412 -1965.3131 -1965.3131 -3.1979674e-07 -1.406082e-06 -7.5422383e-07 1.2009156e-06 -1965.3131 0 Loop time of 4.61709 on 1 procs for 980 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.16067213 -1965.31312223 -1965.31312223 Force two-norm initial, final = 23.195 1.77634e-09 Force max component initial, final = 22.1429 1.22231e-09 Final line search alpha, max atom move = 1 1.22231e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3117 | 3.3117 | 3.3117 | 0.0 | 71.73 Neigh | 0.50194 | 0.50194 | 0.50194 | 0.0 | 10.87 Comm | 0.2445 | 0.2445 | 0.2445 | 0.0 | 5.30 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.03 Other | | 0.5575 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 233 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 : 751412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751412 -1964.9527 -1964.9527 2192.8715 520.73993 -682.8081 6740.6827 -1964.9527 0 751500 -1964.964 -1964.964 98.737986 -66.095797 88.40262 273.90714 -1964.964 0 751600 -1964.9641 -1964.9641 -16.387327 -16.836729 -19.242535 -13.082717 -1964.9641 0 751700 -1964.9641 -1964.9641 -3.7919974 -8.3355158 -3.7001932 0.65971679 -1964.9641 0 751800 -1964.9641 -1964.9641 -0.02727033 0.027270831 -0.23465214 0.12557032 -1964.9641 0 751900 -1964.9641 -1964.9641 -0.13575916 -0.14662367 -0.080717239 -0.17993658 -1964.9641 0 752000 -1964.9641 -1964.9641 -0.0019036683 0.0019394259 -0.0032020262 -0.0044484044 -1964.9641 0 752100 -1964.9641 -1964.9641 -3.8815671e-06 -4.2265978e-06 3.4347011e-05 -4.1765114e-05 -1964.9641 0 752172 -1964.9641 -1964.9641 3.1128136e-06 4.294505e-06 -9.9302167e-06 1.4974153e-05 -1964.9641 0 Loop time of 2.7413 on 1 procs for 760 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 = -1964.95269701 -1964.9640536 -1964.9640536 Force two-norm initial, final = 6.16352 1.61422e-08 Force max component initial, final = 5.85912 1.30157e-08 Final line search alpha, max atom move = 1 1.30157e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1264 | 2.1264 | 2.1264 | 0.0 | 77.57 Neigh | 0.28788 | 0.28788 | 0.28788 | 0.0 | 10.50 Comm | 0.094268 | 0.094268 | 0.094268 | 0.0 | 3.44 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.03 Other | | 0.2317 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 132 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 : 752172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752172 -1963.7028 -1963.7028 7659.9174 -1005.3632 357.14488 23627.97 -1963.7028 0 752200 -1963.8219 -1963.8219 -260.34606 -900.40637 12.360851 107.00734 -1963.8219 0 752300 -1963.8299 -1963.8299 -337.33858 230.26513 -567.61925 -674.66162 -1963.8299 0 752400 -1963.8307 -1963.8307 -8.7871192 -20.466313 6.9975234 -12.892568 -1963.8307 0 752500 -1963.8308 -1963.8308 -0.6144905 -1.1773668 -1.3357759 0.66967118 -1963.8308 0 752600 -1963.8308 -1963.8308 0.43244065 0.57093459 1.0114779 -0.28509056 -1963.8308 0 752700 -1963.8308 -1963.8308 -0.083489242 -0.039335072 -0.04851524 -0.16261741 -1963.8308 0 752800 -1963.8308 -1963.8308 -0.0019073835 -0.0047764785 0.0053153609 -0.0062610328 -1963.8308 0 752900 -1963.8308 -1963.8308 0.00074567655 0.00046052331 0.00048877608 0.0012877302 -1963.8308 0 752973 -1963.8308 -1963.8308 -4.9507484e-08 3.2624225e-07 -5.2080095e-07 4.6036244e-08 -1963.8308 0 Loop time of 3.47231 on 1 procs for 801 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 = -1963.70280518 -1963.83075281 -1963.83075281 Force two-norm initial, final = 21.4693 5.54925e-10 Force max component initial, final = 20.541 4.52964e-10 Final line search alpha, max atom move = 1 4.52964e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5073 | 2.5073 | 2.5073 | 0.0 | 72.21 Neigh | 0.52993 | 0.52993 | 0.52993 | 0.0 | 15.26 Comm | 0.10523 | 0.10523 | 0.10523 | 0.0 | 3.03 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.03 Other | | 0.3286 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 752973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752973 -1962.7655 -1962.7655 6444.4557 -1310.9995 423.10789 20221.259 -1962.7655 0 753000 -1962.8523 -1962.8523 2050.6179 3662.4705 -442.62765 2932.011 -1962.8523 0 753100 -1962.861 -1962.861 -70.370247 -40.335906 55.427963 -226.2028 -1962.861 0 753200 -1962.8612 -1962.8612 7.8085798 36.060321 -40.181015 27.546434 -1962.8612 0 753300 -1962.8612 -1962.8612 -0.063006646 -10.132296 14.344933 -4.4016574 -1962.8612 0 753400 -1962.8612 -1962.8612 0.25291671 1.572602 -0.024381643 -0.78947025 -1962.8612 0 753500 -1962.8612 -1962.8612 0.27411191 -0.013732673 0.68549011 0.15057828 -1962.8612 0 753600 -1962.8612 -1962.8612 -0.10781031 -0.095828892 -0.23765717 0.010055132 -1962.8612 0 753700 -1962.8612 -1962.8612 0.030299805 0.054367708 0.033055566 0.0034761414 -1962.8612 0 753800 -1962.8612 -1962.8612 1.165784e-05 1.1573099e-05 -4.8768237e-05 7.2168657e-05 -1962.8612 0 753900 -1962.8612 -1962.8612 2.2663497e-06 2.5721797e-06 6.2571655e-06 -2.030296e-06 -1962.8612 0 754000 -1962.8612 -1962.8612 -2.9470136e-08 -5.5126655e-08 8.4517583e-08 -1.1780134e-07 -1962.8612 0 754019 -1962.8612 -1962.8612 -3.2754271e-08 -1.4073387e-08 -5.1664109e-08 -3.2525317e-08 -1962.8612 0 Loop time of 4.74597 on 1 procs for 1046 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 = -1962.76552946 -1962.8611674 -1962.8611674 Force two-norm initial, final = 18.4027 6.22821e-11 Force max component initial, final = 17.5883 4.49546e-11 Final line search alpha, max atom move = 1 4.49546e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4411 | 3.4411 | 3.4411 | 0.0 | 72.51 Neigh | 0.68849 | 0.68849 | 0.68849 | 0.0 | 14.51 Comm | 0.19318 | 0.19318 | 0.19318 | 0.0 | 4.07 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.03 Other | | 0.4216 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 208 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 : 754019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754019 -1961.9872 -1961.9872 5365.7663 -1236.6511 362.48465 16971.465 -1961.9872 0 754100 -1962.0544 -1962.0544 -323.76335 -118.98943 -695.73422 -156.5664 -1962.0544 0 754200 -1962.0551 -1962.0551 28.797535 -12.974511 68.540085 30.827032 -1962.0551 0 754300 -1962.0551 -1962.0551 0.64906953 6.7997655 1.9812854 -6.8338422 -1962.0551 0 754400 -1962.0551 -1962.0551 -0.14426414 1.5385276 -2.4657263 0.49440628 -1962.0551 0 754500 -1962.0551 -1962.0551 0.70514268 1.5578371 0.51890875 0.038682172 -1962.0551 0 754533 -1962.0551 -1962.0551 -0.15156081 -0.43479849 0.36161001 -0.38149395 -1962.0551 0 Loop time of 2.89518 on 1 procs for 514 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.98721352 -1962.0550699 -1962.0550699 Force two-norm initial, final = 15.4447 0.00063741 Force max component initial, final = 14.7682 0.000378511 Final line search alpha, max atom move = 1 0.000378511 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0249 | 2.0249 | 2.0249 | 0.0 | 69.94 Neigh | 0.50502 | 0.50502 | 0.50502 | 0.0 | 17.44 Comm | 0.094624 | 0.094624 | 0.094624 | 0.0 | 3.27 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.02 Other | | 0.2699 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 754533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754533 -1961.3632 -1961.3632 4200.3822 -1222.7761 250.65371 13573.269 -1961.3632 0 754600 -1961.4066 -1961.4066 155.01688 651.94871 -301.94105 115.04297 -1961.4066 0 754700 -1961.4075 -1961.4075 -24.826576 -59.785606 29.743034 -44.437155 -1961.4075 0 754800 -1961.4075 -1961.4075 -8.4967402 -16.442825 -2.1737346 -6.8736611 -1961.4075 0 754900 -1961.4075 -1961.4075 0.69619322 1.2710801 0.54051467 0.27698489 -1961.4075 0 755000 -1961.4075 -1961.4075 -0.66170335 -0.40182081 -1.0354344 -0.54785485 -1961.4075 0 755100 -1961.4075 -1961.4075 0.028527392 0.26946123 -0.46039098 0.27651192 -1961.4075 0 755200 -1961.4075 -1961.4075 -0.037315853 -0.150019 0.22266909 -0.18459765 -1961.4075 0 755300 -1961.4075 -1961.4075 -0.10306459 0.28146779 0.19721287 -0.78787444 -1961.4075 0 755400 -1961.4075 -1961.4075 0.021571213 0.054625468 0.019437922 -0.0093497531 -1961.4075 0 755500 -1961.4075 -1961.4075 -0.040086797 -0.046200504 -0.049459984 -0.024599903 -1961.4075 0 755600 -1961.4075 -1961.4075 -0.00029354572 -0.011697733 0.007332725 0.0034843711 -1961.4075 0 755700 -1961.4075 -1961.4075 -0.0011914063 -0.00099503778 -0.0015184846 -0.0010606964 -1961.4075 0 755800 -1961.4075 -1961.4075 3.8622441e-08 -5.7725604e-08 1.2185251e-08 1.6140768e-07 -1961.4075 0 755837 -1961.4075 -1961.4075 2.8419888e-07 -3.7465441e-07 7.7994217e-07 4.4730888e-07 -1961.4075 0 Loop time of 5.52402 on 1 procs for 1304 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 = -1961.3632392 -1961.40754576 -1961.40754576 Force two-norm initial, final = 12.3694 8.52564e-10 Force max component initial, final = 11.8156 6.79133e-10 Final line search alpha, max atom move = 1 6.79133e-10 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2493 | 4.2493 | 4.2493 | 0.0 | 76.92 Neigh | 0.55212 | 0.55212 | 0.55212 | 0.0 | 9.99 Comm | 0.21474 | 0.21474 | 0.21474 | 0.0 | 3.89 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.01 Modify | 0.0016067 | 0.0016067 | 0.0016067 | 0.0 | 0.03 Other | | 0.5059 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 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 : 755837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755837 -1960.8871 -1960.8871 3242.0454 -940.33423 234.06399 10432.406 -1960.8871 0 755900 -1960.9129 -1960.9129 -326.22052 -252.47182 -417.05883 -309.13092 -1960.9129 0 756000 -1960.9134 -1960.9134 13.38235 80.574732 -123.1796 82.751919 -1960.9134 0 756100 -1960.9134 -1960.9134 -1.5322353 16.07579 1.4170651 -22.089561 -1960.9134 0 756200 -1960.9134 -1960.9134 1.5316764 2.8730799 3.8114051 -2.0894559 -1960.9134 0 756300 -1960.9134 -1960.9134 -0.00034384865 -9.1355545e-05 -0.00094983606 9.6456451e-06 -1960.9134 0 756400 -1960.9134 -1960.9134 -2.8455288e-05 2.5060014e-05 -0.00010078277 -9.6431054e-06 -1960.9134 0 756500 -1960.9134 -1960.9134 -4.965745e-07 -3.9493684e-07 -1.5438505e-06 4.4906379e-07 -1960.9134 0 756593 -1960.9134 -1960.9134 8.7807021e-08 5.0799549e-08 5.4708843e-08 1.5791267e-07 -1960.9134 0 Loop time of 4.03726 on 1 procs for 756 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 = -1960.88706383 -1960.9134067 -1960.9134067 Force two-norm initial, final = 9.50157 1.68167e-10 Force max component initial, final = 9.08429 1.37507e-10 Final line search alpha, max atom move = 1 1.37507e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0219 | 3.0219 | 3.0219 | 0.0 | 74.85 Neigh | 0.58639 | 0.58639 | 0.58639 | 0.0 | 14.52 Comm | 0.096992 | 0.096992 | 0.096992 | 0.0 | 2.40 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.02 Other | | 0.3309 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59846 ave 59846 max 59846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59846 Ave neighs/atom = 515.914 Neighbor list builds = 200 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 : 756593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756593 -1960.5531 -1960.5531 2273.9593 -711.43725 210.7476 7322.5675 -1960.5531 0 756600 -1960.5617 -1960.5617 594.96464 430.31816 181.11144 1173.4643 -1960.5617 0 756700 -1960.5662 -1960.5662 -23.822601 -47.366394 -39.149724 15.048314 -1960.5662 0 756800 -1960.5663 -1960.5663 -2.5834958 -3.2707312 0.5499841 -5.0297402 -1960.5663 0 756900 -1960.5663 -1960.5663 -7.726986 -0.54635851 -9.4946267 -13.139973 -1960.5663 0 757000 -1960.5663 -1960.5663 -0.13489352 -0.43152111 0.0082182634 0.018622284 -1960.5663 0 757100 -1960.5663 -1960.5663 -0.2637949 -0.55239831 0.086501017 -0.32548741 -1960.5663 0 757200 -1960.5663 -1960.5663 -0.49198786 -0.99583808 -0.67094071 0.19081521 -1960.5663 0 757300 -1960.5663 -1960.5663 -0.0055571387 -0.028870976 -0.0015584477 0.013758007 -1960.5663 0 757400 -1960.5663 -1960.5663 7.6862268e-05 0.00018870569 -0.00014757791 0.00018945903 -1960.5663 0 757500 -1960.5663 -1960.5663 -1.4882084e-07 1.1330488e-06 -7.0297023e-06 5.450191e-06 -1960.5663 0 757531 -1960.5663 -1960.5663 1.0756087e-07 7.1932867e-08 1.9537677e-07 5.5372978e-08 -1960.5663 0 Loop time of 3.73622 on 1 procs for 938 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 = -1960.55314238 -1960.56628728 -1960.56628728 Force two-norm initial, final = 6.67185 2.85593e-10 Force max component initial, final = 6.37787 1.70197e-10 Final line search alpha, max atom move = 1 1.70197e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7843 | 2.7843 | 2.7843 | 0.0 | 74.52 Neigh | 0.45381 | 0.45381 | 0.45381 | 0.0 | 12.15 Comm | 0.16886 | 0.16886 | 0.16886 | 0.0 | 4.52 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.03 Other | | 0.3278 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 757531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757531 -1960.3563 -1960.3563 1330.8677 -404.05643 102.2268 4294.4326 -1960.3563 0 757600 -1960.3608 -1960.3608 3.2168167 156.46985 -84.359828 -62.459574 -1960.3608 0 757700 -1960.3609 -1960.3609 -9.6495009 3.459352 -15.080682 -17.327172 -1960.3609 0 757800 -1960.3609 -1960.3609 -1.4669848 -2.2929949 -2.2700747 0.16211521 -1960.3609 0 757900 -1960.3609 -1960.3609 3.008504 3.0231279 3.502023 2.5003611 -1960.3609 0 758000 -1960.3609 -1960.3609 -0.027209516 -0.097932778 0.24663391 -0.23032968 -1960.3609 0 758100 -1960.3609 -1960.3609 -0.038968793 -0.19873479 0.081940206 -0.00011179592 -1960.3609 0 758200 -1960.3609 -1960.3609 -0.052124428 -0.0056979142 0.094691326 -0.2453667 -1960.3609 0 758300 -1960.3609 -1960.3609 0.032908681 0.17020325 -0.16752191 0.096044701 -1960.3609 0 758400 -1960.3609 -1960.3609 0.0027344155 0.001818323 0.0023483149 0.0040366087 -1960.3609 0 758500 -1960.3609 -1960.3609 3.8867941e-06 -1.7246623e-05 6.24023e-05 -3.3495295e-05 -1960.3609 0 758572 -1960.3609 -1960.3609 8.5707409e-07 -4.8306919e-06 1.6815288e-05 -9.4133736e-06 -1960.3609 0 Loop time of 4.09164 on 1 procs for 1041 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 = -1960.35633175 -1960.36092448 -1960.36092448 Force two-norm initial, final = 3.91064 3.20792e-08 Force max component initial, final = 3.74105 1.46499e-08 Final line search alpha, max atom move = 1 1.46499e-08 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0011 | 3.0011 | 3.0011 | 0.0 | 73.35 Neigh | 0.50451 | 0.50451 | 0.50451 | 0.0 | 12.33 Comm | 0.17752 | 0.17752 | 0.17752 | 0.0 | 4.34 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.01 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.03 Other | | 0.4068 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 758572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758572 -1960.2955 -1960.2955 456.26221 -49.125241 33.701127 1384.2107 -1960.2955 0 758600 -1960.2959 -1960.2959 13.709448 14.14432 -36.955192 63.939217 -1960.2959 0 758700 -1960.2959 -1960.2959 9.9348026 16.190097 13.753712 -0.13940153 -1960.2959 0 758800 -1960.2959 -1960.2959 -0.9054079 -0.82641332 -4.2776024 2.387792 -1960.2959 0 758900 -1960.2959 -1960.2959 1.2097629 1.4498049 0.92119738 1.2582862 -1960.2959 0 759000 -1960.2959 -1960.2959 0.60636868 1.0272154 0.53937876 0.25251188 -1960.2959 0 759100 -1960.2959 -1960.2959 -0.24296525 -0.36263902 -0.48838785 0.12213112 -1960.2959 0 759123 -1960.2959 -1960.2959 -0.073590264 -0.28988986 0.0049412262 0.064177841 -1960.2959 0 Loop time of 2.48205 on 1 procs for 551 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 = -1960.2954701 -1960.2959482 -1960.2959482 Force two-norm initial, final = 1.25486 0.000387986 Force max component initial, final = 1.20597 0.00025257 Final line search alpha, max atom move = 1 0.00025257 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0188 | 2.0188 | 2.0188 | 0.0 | 81.34 Neigh | 0.21216 | 0.21216 | 0.21216 | 0.0 | 8.55 Comm | 0.069335 | 0.069335 | 0.069335 | 0.0 | 2.79 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.03 Other | | 0.1808 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 759123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759123 -1960.3692 -1960.3692 -426.34305 200.08157 -12.15588 -1466.9548 -1960.3692 0 759200 -1960.3697 -1960.3697 2.4479475 -42.770943 -8.8455207 58.960307 -1960.3697 0 759300 -1960.3697 -1960.3697 -0.75190049 0.80706104 -2.0807958 -0.98196674 -1960.3697 0 759400 -1960.3697 -1960.3697 -0.60722481 -0.83262142 -0.96629039 -0.022762617 -1960.3697 0 759500 -1960.3697 -1960.3697 0.0018827846 0.047623386 -0.012967273 -0.029007759 -1960.3697 0 759600 -1960.3697 -1960.3697 2.0738167e-05 1.3012483e-05 2.1818317e-05 2.7383701e-05 -1960.3697 0 759700 -1960.3697 -1960.3697 2.787884e-07 1.365714e-06 -1.3192203e-06 7.8987153e-07 -1960.3697 0 759800 -1960.3697 -1960.3697 4.3036353e-08 1.2849671e-07 8.5130074e-08 -8.4517724e-08 -1960.3697 0 759801 -1960.3697 -1960.3697 -1.0923457e-07 -1.0465002e-08 -1.1748792e-07 -1.9975078e-07 -1960.3697 0 Loop time of 2.63106 on 1 procs for 678 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1960.36915884 -1960.36972122 -1960.36972122 Force two-norm initial, final = 1.34238 2.03674e-10 Force max component initial, final = 1.2781 1.74035e-10 Final line search alpha, max atom move = 1 1.74035e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0518 | 2.0518 | 2.0518 | 0.0 | 77.98 Neigh | 0.21495 | 0.21495 | 0.21495 | 0.0 | 8.17 Comm | 0.082642 | 0.082642 | 0.082642 | 0.0 | 3.14 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.03 Other | | 0.2807 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 759801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759801 -1960.5778 -1960.5778 -1324.562 391.9293 -97.353484 -4268.2618 -1960.5778 0 759900 -1960.5825 -1960.5825 -21.75948 5.2427112 24.116783 -94.637933 -1960.5825 0 760000 -1960.5825 -1960.5825 3.4302063 20.308921 3.4428072 -13.461109 -1960.5825 0 760100 -1960.5825 -1960.5825 -0.48695444 -2.9669749 -0.97230033 2.4784119 -1960.5825 0 760200 -1960.5825 -1960.5825 0.090156079 0.17278055 0.023692482 0.073995203 -1960.5825 0 760300 -1960.5825 -1960.5825 -0.00093476842 -0.0062735515 0.0011901924 0.0022790539 -1960.5825 0 760400 -1960.5825 -1960.5825 0.0018471406 0.0022270315 0.0026750445 0.0006393457 -1960.5825 0 760500 -1960.5825 -1960.5825 1.5276142e-05 2.0271133e-05 5.3914405e-06 2.0165853e-05 -1960.5825 0 760585 -1960.5825 -1960.5825 2.1215436e-08 7.0715672e-08 2.1734171e-08 -2.8803534e-08 -1960.5825 0 Loop time of 3.16775 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 = -1960.57775496 -1960.58254248 -1960.58254248 Force two-norm initial, final = 3.88555 1.13589e-10 Force max component initial, final = 3.71864 6.16026e-11 Final line search alpha, max atom move = 1 6.16026e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.523 | 2.523 | 2.523 | 0.0 | 79.65 Neigh | 0.26769 | 0.26769 | 0.26769 | 0.0 | 8.45 Comm | 0.10956 | 0.10956 | 0.10956 | 0.0 | 3.46 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.03 Other | | 0.2664 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 120 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 : 760585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760585 -1960.9245 -1960.9245 -2138.4021 707.74883 -162.75622 -6960.1989 -1960.9245 0 760600 -1960.9355 -1960.9355 238.08048 60.977307 637.03543 16.228697 -1960.9355 0 760700 -1960.9375 -1960.9375 -73.165264 -195.35332 -55.591053 31.448582 -1960.9375 0 760800 -1960.9375 -1960.9375 -18.250613 -35.572716 -18.06465 -1.1144717 -1960.9375 0 760900 -1960.9375 -1960.9375 0.016263572 -0.19525739 0.30306449 -0.059016388 -1960.9375 0 760972 -1960.9375 -1960.9375 -0.26727602 -0.11386974 -0.22286971 -0.46508862 -1960.9375 0 Loop time of 1.94484 on 1 procs for 387 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 = -1960.92448388 -1960.93752011 -1960.93752011 Force two-norm initial, final = 6.34381 0.000648602 Force max component initial, final = 6.06329 0.000405156 Final line search alpha, max atom move = 1 0.000405156 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 68.89 Neigh | 0.33128 | 0.33128 | 0.33128 | 0.0 | 17.03 Comm | 0.092643 | 0.092643 | 0.092643 | 0.0 | 4.76 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.03 Other | | 0.1805 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59909 ave 59909 max 59909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59909 Ave neighs/atom = 516.457 Neighbor list builds = 138 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 : 760972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760972 -1961.414 -1961.414 -3001.4183 769.48226 -144.54621 -9629.1909 -1961.414 0 761000 -1961.4376 -1961.4376 187.07373 86.016985 291.42512 183.7791 -1961.4376 0 761100 -1961.4394 -1961.4394 11.290604 48.098946 41.438517 -55.665651 -1961.4394 0 761200 -1961.4395 -1961.4395 0.21126761 -5.7350995 6.392102 -0.023199665 -1961.4395 0 761300 -1961.4395 -1961.4395 0.044547394 -0.36063821 -0.42061767 0.91489806 -1961.4395 0 761400 -1961.4395 -1961.4395 0.081748048 0.70418298 -0.030802394 -0.42813644 -1961.4395 0 761500 -1961.4395 -1961.4395 0.097527723 0.34794318 0.028479374 -0.08383939 -1961.4395 0 761590 -1961.4395 -1961.4395 0.027533597 0.04323316 0.011954645 0.027412987 -1961.4395 0 Loop time of 2.84335 on 1 procs for 618 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 = -1961.4140255 -1961.43946982 -1961.43946982 Force two-norm initial, final = 8.7602 6.46113e-05 Force max component initial, final = 8.38687 3.76454e-05 Final line search alpha, max atom move = 1 3.76454e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0141 | 2.0141 | 2.0141 | 0.0 | 70.84 Neigh | 0.46671 | 0.46671 | 0.46671 | 0.0 | 16.41 Comm | 0.11629 | 0.11629 | 0.11629 | 0.0 | 4.09 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.03 Other | | 0.2453 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 761590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761590 -1962.0518 -1962.0518 -3859.1534 952.78906 -271.52216 -12258.727 -1962.0518 0 761600 -1962.0833 -1962.0833 -3952.7219 -9691.1812 -3051.8042 884.81962 -1962.0833 0 761700 -1962.0939 -1962.0939 -55.610237 -143.23982 -50.153708 26.562816 -1962.0939 0 761800 -1962.0939 -1962.0939 -9.7231958 -2.6121096 16.055442 -42.61292 -1962.0939 0 761900 -1962.0939 -1962.0939 -12.063422 -7.4217315 -28.003385 -0.76514816 -1962.0939 0 762000 -1962.0939 -1962.0939 -0.46478642 -0.77535633 -1.2299148 0.61091189 -1962.0939 0 762100 -1962.0939 -1962.0939 -0.31978415 -1.6254321 -2.0509303 2.7170099 -1962.0939 0 762200 -1962.0939 -1962.0939 0.37510117 0.62401517 0.22502983 0.27625853 -1962.0939 0 762300 -1962.0939 -1962.0939 0.59587908 0.42051142 1.8150932 -0.44796738 -1962.0939 0 762400 -1962.0939 -1962.0939 0.0019542464 -0.01060584 0.0031897995 0.01327878 -1962.0939 0 762500 -1962.0939 -1962.0939 -2.5277414e-05 0.00044943091 -0.00016350527 -0.00036175788 -1962.0939 0 762600 -1962.0939 -1962.0939 4.9444948e-06 -8.0371936e-06 -2.8829273e-05 5.1699951e-05 -1962.0939 0 762700 -1962.0939 -1962.0939 8.2637765e-07 2.6011157e-06 -7.4886021e-07 6.2687745e-07 -1962.0939 0 762714 -1962.0939 -1962.0939 -5.6893761e-07 -8.4202058e-07 -3.413905e-07 -5.2340174e-07 -1962.0939 0 Loop time of 4.8205 on 1 procs for 1124 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.05182277 -1962.09394798 -1962.09394798 Force two-norm initial, final = 11.153 1.07139e-09 Force max component initial, final = 10.6745 7.32949e-10 Final line search alpha, max atom move = 1 7.32949e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6144 | 3.6144 | 3.6144 | 0.0 | 74.98 Neigh | 0.5916 | 0.5916 | 0.5916 | 0.0 | 12.27 Comm | 0.14818 | 0.14818 | 0.14818 | 0.0 | 3.07 Output | 0.024322 | 0.024322 | 0.024322 | 0.0 | 0.50 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.03 Other | | 0.4407 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 762714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762714 -1962.8452 -1962.8452 -4640.0289 1085.7208 -292.60743 -14713.2 -1962.8452 0 762800 -1962.9068 -1962.9068 727.9441 -1293.9406 937.75121 2540.0217 -1962.9068 0 762900 -1962.9075 -1962.9075 -80.963162 116.4988 -275.08935 -84.298932 -1962.9075 0 763000 -1962.9075 -1962.9075 1.5513092 19.04638 -10.531275 -3.8611768 -1962.9075 0 763100 -1962.9075 -1962.9075 -5.8879664 -5.3718845 11.990336 -24.282351 -1962.9075 0 763200 -1962.9075 -1962.9075 0.98303713 1.3105353 0.86801697 0.7705591 -1962.9075 0 763300 -1962.9075 -1962.9075 0.16574722 0.21989596 -0.68851604 0.96586175 -1962.9075 0 763400 -1962.9075 -1962.9075 -0.075857997 0.46395368 -0.42129248 -0.2702352 -1962.9075 0 763500 -1962.9075 -1962.9075 0.067901542 0.02456602 0.06944418 0.10969443 -1962.9075 0 763600 -1962.9075 -1962.9075 -0.013866611 -0.010490029 -0.020057818 -0.011051986 -1962.9075 0 763700 -1962.9075 -1962.9075 1.3967113e-05 -0.00012063861 1.6121507e-05 0.00014641845 -1962.9075 0 763758 -1962.9075 -1962.9075 2.4690271e-05 4.0036818e-05 1.445382e-05 1.9580174e-05 -1962.9075 0 Loop time of 4.38494 on 1 procs for 1044 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.84516785 -1962.90750028 -1962.90750028 Force two-norm initial, final = 13.3909 4.61165e-08 Force max component initial, final = 12.8077 3.48369e-08 Final line search alpha, max atom move = 1 3.48369e-08 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3336 | 3.3336 | 3.3336 | 0.0 | 76.02 Neigh | 0.62606 | 0.62606 | 0.62606 | 0.0 | 14.28 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 2.55 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.03 Other | | 0.312 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 248 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 : 763758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763758 -1963.798 -1963.798 -5510.0737 988.28977 -322.5387 -17195.972 -1963.798 0 763800 -1963.8795 -1963.8795 367.19578 633.79685 596.58798 -128.79749 -1963.8795 0 763900 -1963.8844 -1963.8844 39.710159 -63.62062 93.437096 89.314 -1963.8844 0 764000 -1963.8846 -1963.8846 -59.813926 -72.744059 0.62146337 -107.31918 -1963.8846 0 764100 -1963.8846 -1963.8846 10.215268 -0.2904577 14.63072 16.30554 -1963.8846 0 764200 -1963.8846 -1963.8846 -0.58103516 -0.63577149 -0.96512965 -0.14220435 -1963.8846 0 764300 -1963.8846 -1963.8846 0.44357788 -0.27937762 0.91561431 0.69449696 -1963.8846 0 764400 -1963.8846 -1963.8846 -0.17156412 -0.26388133 -0.1585594 -0.092251627 -1963.8846 0 764500 -1963.8846 -1963.8846 -0.66443644 -0.4884789 -0.35612973 -1.1487007 -1963.8846 0 764600 -1963.8846 -1963.8846 -0.012297184 -0.043229006 0.02852579 -0.022188336 -1963.8846 0 764700 -1963.8846 -1963.8846 3.5351146e-05 0.00011842113 0.0001128101 -0.00012517779 -1963.8846 0 764800 -1963.8846 -1963.8846 8.0479505e-06 1.0638553e-05 5.6135151e-06 7.8917832e-06 -1963.8846 0 764871 -1963.8846 -1963.8846 -4.8602501e-08 -1.0408423e-07 4.8149544e-08 -8.9872822e-08 -1963.8846 0 Loop time of 4.4548 on 1 procs for 1113 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 = -1963.79804358 -1963.88458033 -1963.88458033 Force two-norm initial, final = 15.6347 3.2544e-10 Force max component initial, final = 14.9632 9.05242e-11 Final line search alpha, max atom move = 1 9.05242e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.32 | 3.32 | 3.32 | 0.0 | 74.53 Neigh | 0.57337 | 0.57337 | 0.57337 | 0.0 | 12.87 Comm | 0.16687 | 0.16687 | 0.16687 | 0.0 | 3.75 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0057969 | 0.0057969 | 0.0057969 | 0.0 | 0.13 Other | | 0.3885 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 764871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764871 -1964.911 -1964.911 -6296.6869 820.06954 -316.50248 -19393.628 -1964.911 0 764900 -1965.0153 -1965.0153 -1786.1357 -246.15813 -4218.2235 -894.02558 -1965.0153 0 765000 -1965.0236 -1965.0236 213.17757 515.72909 -113.40819 237.21179 -1965.0236 0 765100 -1965.0238 -1965.0238 38.615467 38.013813 20.294874 57.537713 -1965.0238 0 765200 -1965.0239 -1965.0239 -3.3701492 0.26408397 -4.5599088 -5.8146227 -1965.0239 0 765300 -1965.0239 -1965.0239 1.7757476 1.6590422 2.0145397 1.6536609 -1965.0239 0 765400 -1965.0239 -1965.0239 0.31646092 0.24383127 0.26051076 0.44504072 -1965.0239 0 765500 -1965.0239 -1965.0239 0.0065337794 0.011582236 -0.0079262983 0.015945401 -1965.0239 0 765600 -1965.0239 -1965.0239 -0.00034051407 0.00081503502 -0.0015029307 -0.00033364652 -1965.0239 0 765700 -1965.0239 -1965.0239 -8.0254403e-08 -2.1720237e-07 2.7131835e-07 -2.9487919e-07 -1965.0239 0 765751 -1965.0239 -1965.0239 2.5063024e-07 2.0577881e-07 3.9571248e-07 1.5039943e-07 -1965.0239 0 Loop time of 3.28099 on 1 procs for 880 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 = -1964.91100952 -1965.02385221 -1965.02385221 Force two-norm initial, final = 17.627 4.10691e-10 Force max component initial, final = 16.868 3.44023e-10 Final line search alpha, max atom move = 1 3.44023e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3778 | 2.3778 | 2.3778 | 0.0 | 72.47 Neigh | 0.42419 | 0.42419 | 0.42419 | 0.0 | 12.93 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 3.40 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.03 Other | | 0.3662 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 765751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765751 -1966.1746 -1966.1746 -6948.7128 593.19834 -273.10614 -21166.23 -1966.1746 0 765800 -1966.306 -1966.306 -934.17596 -1993.1861 657.29879 -1466.6406 -1966.306 0 765900 -1966.3121 -1966.3121 -88.368234 104.77184 -430.45498 60.578442 -1966.3121 0 766000 -1966.3123 -1966.3123 -14.158975 -22.114713 -21.438315 1.0761028 -1966.3123 0 766100 -1966.3123 -1966.3123 -22.845237 35.966783 -44.605219 -59.897275 -1966.3123 0 766200 -1966.3123 -1966.3123 -1.4519826 -1.8592476 -1.3398979 -1.1568023 -1966.3123 0 766300 -1966.3123 -1966.3123 0.31307329 0.55714716 0.0089148733 0.37315783 -1966.3123 0 766400 -1966.3123 -1966.3123 0.31279242 0.66716253 -0.35893668 0.63015142 -1966.3123 0 766500 -1966.3123 -1966.3123 0.32196063 0.97927681 0.16103477 -0.1744297 -1966.3123 0 766600 -1966.3123 -1966.3123 -0.042644635 0.01442179 -0.026898573 -0.11545712 -1966.3123 0 766700 -1966.3123 -1966.3123 0.0043386508 0.0055066168 0.0048213818 0.0026879537 -1966.3123 0 766800 -1966.3123 -1966.3123 0.0014263515 0.0017053661 0.0025959999 -2.2311424e-05 -1966.3123 0 766900 -1966.3123 -1966.3123 2.0827938e-08 2.5087907e-09 -3.0332776e-09 6.3008301e-08 -1966.3123 0 766902 -1966.3123 -1966.3123 3.2610075e-07 6.5639424e-07 3.5386312e-07 -3.1955104e-08 -1966.3123 0 Loop time of 4.05073 on 1 procs for 1151 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 = -1966.17461048 -1966.31229246 -1966.31229246 Force two-norm initial, final = 19.2407 6.5433e-10 Force max component initial, final = 18.4004 5.70256e-10 Final line search alpha, max atom move = 1 5.70256e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0716 | 3.0716 | 3.0716 | 0.0 | 75.83 Neigh | 0.50321 | 0.50321 | 0.50321 | 0.0 | 12.42 Comm | 0.13918 | 0.13918 | 0.13918 | 0.0 | 3.44 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.03 Other | | 0.3352 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 766902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766902 -1967.5558 -1967.5558 -7412.0323 186.07537 -172.60643 -22249.566 -1967.5558 0 767000 -1967.7092 -1967.7092 -643.20925 -1481.6057 -1140.6829 692.66089 -1967.7092 0 767100 -1967.7105 -1967.7105 155.39446 -16.102248 294.70879 187.57683 -1967.7105 0 767200 -1967.7107 -1967.7107 -1.3560205 -5.1462471 1.582752 -0.50456632 -1967.7107 0 767300 -1967.7107 -1967.7107 -2.1162334 -3.4434553 -0.60264405 -2.3026008 -1967.7107 0 767400 -1967.7107 -1967.7107 1.075058 2.8100849 -0.48753228 0.9026215 -1967.7107 0 767500 -1967.7107 -1967.7107 1.0292998 0.26019067 1.7682602 1.0594485 -1967.7107 0 767600 -1967.7107 -1967.7107 -0.31641675 -0.89431001 0.42374831 -0.47868854 -1967.7107 0 767700 -1967.7107 -1967.7107 0.16134513 0.12765384 0.26831946 0.088062096 -1967.7107 0 767800 -1967.7107 -1967.7107 -0.0015460477 -0.061908402 0.0041876032 0.053082655 -1967.7107 0 767889 -1967.7107 -1967.7107 0.004379993 0.032623308 0.040785641 -0.060268971 -1967.7107 0 Loop time of 3.69603 on 1 procs for 987 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 = -1967.55579188 -1967.71070449 -1967.71070449 Force two-norm initial, final = 20.232 7.36619e-05 Force max component initial, final = 19.3316 5.23679e-05 Final line search alpha, max atom move = 1 5.23679e-05 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.665 | 2.665 | 2.665 | 0.0 | 72.11 Neigh | 0.55101 | 0.55101 | 0.55101 | 0.0 | 14.91 Comm | 0.1398 | 0.1398 | 0.1398 | 0.0 | 3.78 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.03 Other | | 0.3388 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 767889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767889 -1968.9859 -1968.9859 -7488.7974 -508.7573 210.06957 -22167.704 -1968.9859 0 767900 -1969.1104 -1969.1104 -2742.9011 -4135.1059 -3264.7639 -828.83339 -1969.1104 0 768000 -1969.1422 -1969.1422 -146.20291 -388.76544 680.55516 -730.39846 -1969.1422 0 768100 -1969.1425 -1969.1425 -2.3792736 23.54981 -4.7341966 -25.953435 -1969.1425 0 768200 -1969.1425 -1969.1425 1.1606699 21.946736 -24.398759 5.9340333 -1969.1425 0 768300 -1969.1426 -1969.1426 -0.51316059 -0.36307027 -0.29392261 -0.88248888 -1969.1426 0 768400 -1969.1426 -1969.1426 -0.071812473 -0.22048506 -0.09509663 0.10014427 -1969.1426 0 768500 -1969.1426 -1969.1426 0.65231145 -0.23599179 0.43571542 1.7572107 -1969.1426 0 768600 -1969.1426 -1969.1426 0.0062938835 0.96867362 -0.091900053 -0.85789192 -1969.1426 0 768700 -1969.1426 -1969.1426 -0.00019167051 -0.00078274935 -0.0010631868 0.0012709246 -1969.1426 0 768800 -1969.1426 -1969.1426 9.0432163e-05 0.00014825117 8.879042e-05 3.4254901e-05 -1969.1426 0 768900 -1969.1426 -1969.1426 1.0418282e-05 4.5245316e-06 1.118498e-05 1.5545334e-05 -1969.1426 0 768984 -1969.1426 -1969.1426 1.9918872e-08 -8.6337304e-08 7.4377408e-08 7.1716511e-08 -1969.1426 0 Loop time of 3.87358 on 1 procs for 1095 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 = -1968.98590927 -1969.14255711 -1969.14255711 Force two-norm initial, final = 20.1786 1.33084e-10 Force max component initial, final = 19.2497 7.49227e-11 Final line search alpha, max atom move = 1 7.49227e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8994 | 2.8994 | 2.8994 | 0.0 | 74.85 Neigh | 0.36841 | 0.36841 | 0.36841 | 0.0 | 9.51 Comm | 0.20334 | 0.20334 | 0.20334 | 0.0 | 5.25 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.03 Other | | 0.4009 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 768984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768984 -1970.3477 -1970.3477 -7016.4668 -1375.9106 679.37299 -20352.863 -1970.3477 0 769000 -1970.461 -1970.461 595.85673 1228.8774 138.11515 420.57761 -1970.461 0 769100 -1970.481 -1970.481 -1238.1902 -1351.7177 -2313.7429 -49.110097 -1970.481 0 769200 -1970.4814 -1970.4814 3.3961744 -4.4968679 3.5755904 11.109801 -1970.4814 0 769300 -1970.4815 -1970.4815 -12.974651 -24.371473 0.28120533 -14.833686 -1970.4815 0 769400 -1970.4815 -1970.4815 0.26271421 0.056265091 0.48992156 0.24195598 -1970.4815 0 769500 -1970.4815 -1970.4815 -0.97523747 -2.015048 0.30237276 -1.2130372 -1970.4815 0 769549 -1970.4815 -1970.4815 -0.19903654 0.69314121 -0.20983421 -1.0804166 -1970.4815 0 Loop time of 2.69188 on 1 procs for 565 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 = -1970.34769003 -1970.48145752 -1970.48145752 Force two-norm initial, final = 18.5858 0.00113135 Force max component initial, final = 17.6641 0.000937772 Final line search alpha, max atom move = 1 0.000937772 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6573 | 1.6573 | 1.6573 | 0.0 | 61.57 Neigh | 0.64101 | 0.64101 | 0.64101 | 0.0 | 23.81 Comm | 0.2247 | 0.2247 | 0.2247 | 0.0 | 8.35 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.03 Other | | 0.168 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 236 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 : 769549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769549 -1971.4694 -1971.4694 -5724.7226 -2371.6382 1420.9234 -16223.453 -1971.4694 0 769600 -1971.551 -1971.551 76.97909 149.68386 -897.88981 979.14321 -1971.551 0 769700 -1971.5536 -1971.5536 -40.766421 -66.005765 -15.682953 -40.610545 -1971.5536 0 769800 -1971.5536 -1971.5536 12.102289 57.854515 -26.338157 4.7905105 -1971.5536 0 769900 -1971.5537 -1971.5537 -6.8898177 -14.280217 0.9381176 -7.3273541 -1971.5537 0 770000 -1971.5537 -1971.5537 -2.8542124 -0.60930557 -1.6853985 -6.2679332 -1971.5537 0 770100 -1971.5537 -1971.5537 -0.39996715 -1.367675 -0.18564438 0.35341796 -1971.5537 0 770200 -1971.5537 -1971.5537 -0.10002441 -0.28828476 -0.1220263 0.11023782 -1971.5537 0 770300 -1971.5537 -1971.5537 -0.47185908 -0.75512966 0.25168428 -0.91213185 -1971.5537 0 770400 -1971.5537 -1971.5537 0.00014292258 0.00052314818 0.00016424374 -0.00025862417 -1971.5537 0 770491 -1971.5537 -1971.5537 1.7878896e-05 6.7639776e-05 -5.7487353e-05 4.3484264e-05 -1971.5537 0 Loop time of 3.53775 on 1 procs for 942 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 = -1971.46941529 -1971.55365267 -1971.55365267 Force two-norm initial, final = 14.9831 9.37211e-08 Force max component initial, final = 14.0733 5.86512e-08 Final line search alpha, max atom move = 1 5.86512e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.835 | 2.835 | 2.835 | 0.0 | 80.14 Neigh | 0.44924 | 0.44924 | 0.44924 | 0.0 | 12.70 Comm | 0.071934 | 0.071934 | 0.071934 | 0.0 | 2.03 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.03 Other | | 0.1803 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 770491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770491 -1972.1562 -1972.1562 -3449.8018 -3197.6783 2465.8471 -9617.5741 -1972.1562 0 770500 -1972.1773 -1972.1773 -1338.7451 -4658.4794 1517.9222 -875.678 -1972.1773 0 770600 -1972.1847 -1972.1847 54.46456 -43.634531 125.86472 81.163497 -1972.1847 0 770700 -1972.1854 -1972.1854 -6.4263581 3.1970543 -22.833405 0.35727612 -1972.1854 0 770800 -1972.1854 -1972.1854 0.49619764 0.75624072 -0.74223517 1.4745874 -1972.1854 0 770900 -1972.1854 -1972.1854 0.21256386 0.16497271 0.68614065 -0.21342178 -1972.1854 0 771000 -1972.1854 -1972.1854 -0.2854075 -0.16530455 -0.55955306 -0.13136488 -1972.1854 0 771100 -1972.1854 -1972.1854 -0.037537598 -0.062992412 -0.034510303 -0.01511008 -1972.1854 0 771200 -1972.1854 -1972.1854 -2.4712107e-05 -0.0005664052 0.00059101456 -9.8745681e-05 -1972.1854 0 771212 -1972.1854 -1972.1854 2.2266472e-05 0.001989528 -0.0022438559 0.00032112731 -1972.1854 0 Loop time of 3.21913 on 1 procs for 721 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 = -1972.15623536 -1972.18544154 -1972.18544154 Force two-norm initial, final = 9.44919 2.64003e-06 Force max component initial, final = 8.33984 1.94512e-06 Final line search alpha, max atom move = 1 1.94512e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2946 | 2.2946 | 2.2946 | 0.0 | 71.28 Neigh | 0.55008 | 0.55008 | 0.55008 | 0.0 | 17.09 Comm | 0.094978 | 0.094978 | 0.094978 | 0.0 | 2.95 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.03 Other | | 0.2784 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 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 : 771212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771212 -1972.2936 -1972.2936 -622.54221 -3884.2752 3519.2426 -1502.594 -1972.2936 0 771300 -1972.2948 -1972.2948 96.463817 3.7163467 125.4371 160.238 -1972.2948 0 771400 -1972.2948 -1972.2948 2.5025024 3.9387921 0.12040701 3.448308 -1972.2948 0 771500 -1972.2948 -1972.2948 -0.53675494 2.9644307 -2.9071203 -1.6675752 -1972.2948 0 771600 -1972.2948 -1972.2948 -0.053914707 0.42000073 -2.0784884 1.4967435 -1972.2948 0 771700 -1972.2948 -1972.2948 0.010565992 -0.70577466 -0.15229909 0.88977173 -1972.2948 0 771800 -1972.2948 -1972.2948 0.0017394033 0.055456932 0.036184628 -0.08642335 -1972.2948 0 771900 -1972.2948 -1972.2948 -0.00011768781 -0.015927523 0.017869773 -0.0022953134 -1972.2948 0 772000 -1972.2948 -1972.2948 -2.1414725e-05 -5.3600434e-05 -3.8434379e-05 2.7790637e-05 -1972.2948 0 772100 -1972.2948 -1972.2948 2.3223096e-08 1.2819316e-07 1.9036347e-07 -2.4888734e-07 -1972.2948 0 772160 -1972.2948 -1972.2948 8.5741645e-08 1.2878158e-07 7.3211124e-08 5.5232233e-08 -1972.2948 0 Loop time of 3.69933 on 1 procs for 948 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 = -1972.29356968 -1972.2947774 -1972.2947774 Force two-norm initial, final = 4.74855 1.73544e-10 Force max component initial, final = 3.3675 1.11661e-10 Final line search alpha, max atom move = 1 1.11661e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9988 | 2.9988 | 2.9988 | 0.0 | 81.06 Neigh | 0.24056 | 0.24056 | 0.24056 | 0.0 | 6.50 Comm | 0.15935 | 0.15935 | 0.15935 | 0.0 | 4.31 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.03 Other | | 0.2993 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 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 : 772160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772160 -1971.9238 -1971.9238 1945.3822 -4280.8222 4139.2293 5977.7396 -1971.9238 0 772200 -1971.9343 -1971.9343 -93.068019 -444.73184 107.34446 58.183318 -1971.9343 0 772300 -1971.9349 -1971.9349 31.928752 -12.972862 39.275468 69.483649 -1971.9349 0 772400 -1971.9349 -1971.9349 -3.9312452 2.8751304 -16.299981 1.6311151 -1971.9349 0 772500 -1971.9349 -1971.9349 1.5930572 1.1036512 1.7668836 1.9086367 -1971.9349 0 772600 -1971.9349 -1971.9349 -1.4389779 -2.0844507 0.63770022 -2.8701833 -1971.9349 0 772700 -1971.9349 -1971.9349 -1.1727085 -1.6848118 0.13875738 -1.9720711 -1971.9349 0 772800 -1971.9349 -1971.9349 -0.58873345 -1.3267935 -0.76982909 0.33042227 -1971.9349 0 772900 -1971.9349 -1971.9349 -0.052388966 -0.086140026 -0.23295984 0.16193296 -1971.9349 0 772996 -1971.9349 -1971.9349 0.043003161 -0.082881587 0.01275029 0.19914078 -1971.9349 0 Loop time of 3.6115 on 1 procs for 836 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.92376878 -1971.93489699 -1971.93489699 Force two-norm initial, final = 7.51625 0.000190499 Force max component initial, final = 5.18226 0.000172632 Final line search alpha, max atom move = 1 0.000172632 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.687 | 2.687 | 2.687 | 0.0 | 74.40 Neigh | 0.47757 | 0.47757 | 0.47757 | 0.0 | 13.22 Comm | 0.12124 | 0.12124 | 0.12124 | 0.0 | 3.36 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.03 Other | | 0.3246 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 772996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772996 -1971.2213 -1971.2213 3949.423 -3988.3816 4429.2395 11407.411 -1971.2213 0 773000 -1971.2327 -1971.2327 -11221.09 -17757.938 -14922.755 -982.57806 -1971.2327 0 773100 -1971.258 -1971.258 -48.096584 -416.14251 85.603735 186.24902 -1971.258 0 773200 -1971.2584 -1971.2584 6.6719038 34.255794 2.7207028 -16.960786 -1971.2584 0 773300 -1971.2584 -1971.2584 -0.089528025 13.303326 -27.893746 14.321835 -1971.2584 0 773400 -1971.2584 -1971.2584 -1.1514014 0.27157678 -0.56220001 -3.1635809 -1971.2584 0 773500 -1971.2584 -1971.2584 -0.11667558 -0.13641654 -0.10559891 -0.10801129 -1971.2584 0 773600 -1971.2584 -1971.2584 0.020780464 0.043919405 0.009246892 0.0091750944 -1971.2584 0 773700 -1971.2584 -1971.2584 0.00065226847 0.0046897006 -0.004151011 0.0014181158 -1971.2584 0 773723 -1971.2584 -1971.2584 -0.00060280347 7.3478252e-05 -0.00094472739 -0.00093716127 -1971.2584 0 Loop time of 3.3166 on 1 procs for 727 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 = -1971.22126382 -1971.25843296 -1971.25843296 Force two-norm initial, final = 11.6343 6.55571e-06 Force max component initial, final = 9.89049 1.40734e-06 Final line search alpha, max atom move = 1 1.40734e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3964 | 2.3964 | 2.3964 | 0.0 | 72.25 Neigh | 0.43263 | 0.43263 | 0.43263 | 0.0 | 13.04 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 5.40 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.03 Other | | 0.3075 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 773723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773723 -1970.3814 -1970.3814 5060.7891 -3590.1718 4271.8655 14500.674 -1970.3814 0 773800 -1970.4364 -1970.4364 72.696384 -168.32298 4.4226489 381.98948 -1970.4364 0 773900 -1970.437 -1970.437 -126.65336 -24.733427 -173.8438 -181.38284 -1970.437 0 774000 -1970.437 -1970.437 5.1804731 9.2444324 -1.184959 7.481946 -1970.437 0 774100 -1970.437 -1970.437 1.5778467 1.3743842 6.8954597 -3.5363039 -1970.437 0 774200 -1970.437 -1970.437 0.016796682 0.17829752 -0.92685469 0.79894722 -1970.437 0 774300 -1970.437 -1970.437 -0.054310548 -0.093500537 -0.0026984695 -0.066732636 -1970.437 0 774400 -1970.437 -1970.437 -0.0015497768 -0.0018824273 -0.00081611716 -0.0019507858 -1970.437 0 774500 -1970.437 -1970.437 1.4566777e-07 2.8913069e-07 2.3494037e-07 -8.7067762e-08 -1970.437 0 774510 -1970.437 -1970.437 -3.8056951e-07 -4.6906493e-07 -6.8792486e-08 -6.0385111e-07 -1970.437 0 Loop time of 3.47244 on 1 procs for 787 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 = -1970.38140876 -1970.43702935 -1970.43702935 Force two-norm initial, final = 14.0713 6.71978e-10 Force max component initial, final = 12.5753 5.23637e-10 Final line search alpha, max atom move = 1 5.23637e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4614 | 2.4614 | 2.4614 | 0.0 | 70.88 Neigh | 0.54894 | 0.54894 | 0.54894 | 0.0 | 15.81 Comm | 0.13223 | 0.13223 | 0.13223 | 0.0 | 3.81 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.03 Other | | 0.3286 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 774510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774510 -1969.5451 -1969.5451 5130.8314 -3137.8426 3780.8761 14749.461 -1969.5451 0 774600 -1969.6027 -1969.6027 -60.366342 -127.60535 -221.51917 168.0255 -1969.6027 0 774700 -1969.6028 -1969.6028 14.456813 8.9396855 25.29102 9.1397345 -1969.6028 0 774800 -1969.6028 -1969.6028 2.9696217 3.8140999 0.97065651 4.1241086 -1969.6028 0 774900 -1969.6028 -1969.6028 2.3610161 -4.4509362 5.5258195 6.0081649 -1969.6028 0 775000 -1969.6028 -1969.6028 0.10692773 1.5859475 0.8666476 -2.1318119 -1969.6028 0 775100 -1969.6028 -1969.6028 0.092460666 0.18983956 0.19128606 -0.10374362 -1969.6028 0 775200 -1969.6028 -1969.6028 0.15325978 0.037714264 0.10865637 0.31340869 -1969.6028 0 775300 -1969.6028 -1969.6028 0.017126238 0.018463935 0.0052931863 0.027621592 -1969.6028 0 775400 -1969.6028 -1969.6028 0.0077286349 0.0089948232 0.0038902415 0.01030084 -1969.6028 0 775500 -1969.6028 -1969.6028 0.0012923769 -0.00012594577 0.0015389729 0.0024641035 -1969.6028 0 775600 -1969.6028 -1969.6028 -9.8068685e-06 -4.0252091e-05 -4.043616e-05 5.1267645e-05 -1969.6028 0 775700 -1969.6028 -1969.6028 -2.7064527e-08 -7.5599919e-08 -6.1047441e-08 5.545378e-08 -1969.6028 0 775749 -1969.6028 -1969.6028 1.4257192e-07 4.3231025e-07 3.1622881e-08 -3.6217383e-08 -1969.6028 0 Loop time of 5.15925 on 1 procs for 1239 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 = -1969.54505941 -1969.60281632 -1969.60281632 Force two-norm initial, final = 14.1045 3.96855e-10 Force max component initial, final = 12.7947 3.75179e-10 Final line search alpha, max atom move = 1 3.75179e-10 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0574 | 4.0574 | 4.0574 | 0.0 | 78.64 Neigh | 0.36512 | 0.36512 | 0.36512 | 0.0 | 7.08 Comm | 0.1568 | 0.1568 | 0.1568 | 0.0 | 3.04 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.03 Other | | 0.578 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 775749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775749 -1968.7947 -1968.7947 4666.1669 -2645.1452 3172.3949 13471.251 -1968.7947 0 775800 -1968.8409 -1968.8409 135.53087 216.45882 -314.22395 504.35774 -1968.8409 0 775900 -1968.8424 -1968.8424 -61.355172 -34.08244 -80.162083 -69.820994 -1968.8424 0 776000 -1968.8425 -1968.8425 -3.3082541 33.042242 -40.992292 -1.974712 -1968.8425 0 776100 -1968.8425 -1968.8425 -0.78377275 -0.085404533 -0.47859783 -1.7873159 -1968.8425 0 776200 -1968.8425 -1968.8425 -0.090193462 -0.51973539 0.23912605 0.010028961 -1968.8425 0 776300 -1968.8425 -1968.8425 -0.027544671 -0.092319477 -0.096603209 0.10628867 -1968.8425 0 776400 -1968.8425 -1968.8425 -0.11103927 -0.032929725 -0.023271227 -0.27691684 -1968.8425 0 776500 -1968.8425 -1968.8425 -0.017237939 0.0026287661 0.032573498 -0.086916081 -1968.8425 0 776600 -1968.8425 -1968.8425 -0.015661927 -0.016286419 -0.00043356578 -0.030265796 -1968.8425 0 776700 -1968.8425 -1968.8425 -5.096595e-05 -0.00026931796 0.00027539581 -0.0001589757 -1968.8425 0 776800 -1968.8425 -1968.8425 -1.5201505e-05 -3.30444e-05 -3.371176e-06 -9.1889373e-06 -1968.8425 0 776900 -1968.8425 -1968.8425 9.523491e-08 2.6302011e-07 7.447478e-08 -5.1790164e-08 -1968.8425 0 776983 -1968.8425 -1968.8425 3.4975288e-09 2.244953e-08 2.4949305e-09 -1.4451874e-08 -1968.8425 0 Loop time of 5.62404 on 1 procs for 1234 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 = -1968.79466889 -1968.8424654 -1968.8424654 Force two-norm initial, final = 12.792 3.82064e-11 Force max component initial, final = 11.6895 1.94876e-11 Final line search alpha, max atom move = 1 1.94876e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3069 | 4.3069 | 4.3069 | 0.0 | 76.58 Neigh | 0.50411 | 0.50411 | 0.50411 | 0.0 | 8.96 Comm | 0.25892 | 0.25892 | 0.25892 | 0.0 | 4.60 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.03 Other | | 0.5523 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 189 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 : 776983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776983 -1968.1705 -1968.1705 3985.9112 -2028.2171 2562.1794 11423.771 -1968.1705 0 777000 -1968.1994 -1968.1994 880.79221 661.37542 1111.2136 869.78761 -1968.1994 0 777100 -1968.2045 -1968.2045 -19.357562 -0.65411868 -63.678617 6.2600493 -1968.2045 0 777200 -1968.2045 -1968.2045 -11.85929 -5.5763661 -20.590391 -9.4111122 -1968.2045 0 777300 -1968.2046 -1968.2046 -4.4787844 -4.3412032 -0.68038386 -8.4147663 -1968.2046 0 777400 -1968.2046 -1968.2046 0.13362292 0.19073565 0.016557966 0.19357513 -1968.2046 0 777500 -1968.2046 -1968.2046 0.22339367 0.090370762 0.41654648 0.16326378 -1968.2046 0 777600 -1968.2046 -1968.2046 0.015023166 0.060335093 -0.023456796 0.0081912005 -1968.2046 0 777700 -1968.2046 -1968.2046 -0.0023407648 -0.0026258498 -0.0020735829 -0.0023228616 -1968.2046 0 777800 -1968.2046 -1968.2046 2.063038e-07 2.7087205e-07 2.7491186e-07 7.3127489e-08 -1968.2046 0 777859 -1968.2046 -1968.2046 -3.9298936e-08 -1.9299647e-08 -3.7131372e-08 -6.146579e-08 -1968.2046 0 Loop time of 3.46691 on 1 procs for 876 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 = -1968.17050438 -1968.20455294 -1968.20455294 Force two-norm initial, final = 10.7818 1.0562e-10 Force max component initial, final = 9.91562 5.33498e-11 Final line search alpha, max atom move = 1 5.33498e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5245 | 2.5245 | 2.5245 | 0.0 | 72.82 Neigh | 0.52637 | 0.52637 | 0.52637 | 0.0 | 15.18 Comm | 0.062934 | 0.062934 | 0.062934 | 0.0 | 1.82 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.51 Other | | 0.3352 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 176 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 : 777859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777859 -1967.6956 -1967.6956 3074.4573 -1508.9715 1918.6715 8813.6718 -1967.6956 0 777900 -1967.7146 -1967.7146 210.15358 96.958357 225.41602 308.08636 -1967.7146 0 778000 -1967.7158 -1967.7158 68.699803 48.097249 103.20782 54.794342 -1967.7158 0 778100 -1967.7158 -1967.7158 -1.6183275 -7.2193996 9.6457347 -7.2813175 -1967.7158 0 778200 -1967.7158 -1967.7158 -11.4928 -15.725235 -7.1112147 -11.641949 -1967.7158 0 778300 -1967.7158 -1967.7158 0.41337175 0.97062828 -0.34235731 0.61184428 -1967.7158 0 778400 -1967.7158 -1967.7158 0.28656363 0.2496365 0.07991944 0.53013495 -1967.7158 0 778500 -1967.7158 -1967.7158 -0.0027210961 0.00070468318 0.00043342962 -0.0093014012 -1967.7158 0 778600 -1967.7158 -1967.7158 -0.0011411674 -0.0018193285 -0.0018322521 0.00022807853 -1967.7158 0 778695 -1967.7158 -1967.7158 2.8167166e-08 9.1634947e-08 -4.0167699e-08 3.3034251e-08 -1967.7158 0 Loop time of 3.31407 on 1 procs for 836 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 = -1967.69562057 -1967.7158337 -1967.7158337 Force two-norm initial, final = 8.29341 3.86184e-10 Force max component initial, final = 7.65199 7.95757e-11 Final line search alpha, max atom move = 1 7.95757e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5108 | 2.5108 | 2.5108 | 0.0 | 75.76 Neigh | 0.39415 | 0.39415 | 0.39415 | 0.0 | 11.89 Comm | 0.14319 | 0.14319 | 0.14319 | 0.0 | 4.32 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.03 Other | | 0.2647 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 778695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778695 -1967.3794 -1967.3794 1994.4329 -1095.8355 1247.8564 5831.2778 -1967.3794 0 778700 -1967.385 -1967.385 -4089.5992 -4740.0798 -2235.7547 -5292.9632 -1967.385 0 778800 -1967.3885 -1967.3885 59.674774 61.505262 61.207051 56.312009 -1967.3885 0 778900 -1967.3885 -1967.3885 -6.1999845 -3.8972509 -11.066483 -3.6362199 -1967.3885 0 779000 -1967.3885 -1967.3885 -0.65411413 -4.2918536 -2.3718263 4.7013375 -1967.3885 0 779100 -1967.3885 -1967.3885 -0.0068711873 -0.021453267 -0.010238026 0.011077731 -1967.3885 0 779200 -1967.3885 -1967.3885 -0.00060162193 0.0050795504 0.0052208887 -0.012105305 -1967.3885 0 779300 -1967.3885 -1967.3885 -2.3202493e-06 4.4895737e-05 -3.2092534e-05 -1.976395e-05 -1967.3885 0 779400 -1967.3885 -1967.3885 -3.1171468e-07 -2.4614206e-07 -3.5723243e-07 -3.3176954e-07 -1967.3885 0 779499 -1967.3885 -1967.3885 -7.446569e-08 -3.3298829e-09 -1.1853095e-07 -1.0153623e-07 -1967.3885 0 Loop time of 3.18832 on 1 procs for 804 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 = -1967.37942232 -1967.3884753 -1967.3884753 Force two-norm initial, final = 5.49989 1.83732e-10 Force max component initial, final = 5.06367 1.0294e-10 Final line search alpha, max atom move = 1 1.0294e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5148 | 2.5148 | 2.5148 | 0.0 | 78.88 Neigh | 0.29689 | 0.29689 | 0.29689 | 0.0 | 9.31 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 3.31 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.03 Other | | 0.2699 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 779499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779499 -1967.2259 -1967.2259 1001.9946 -463.00516 591.82814 2877.1609 -1967.2259 0 779500 -1967.2261 -1967.2261 -673.05174 -891.05569 -616.98509 -511.11445 -1967.2261 0 779600 -1967.2282 -1967.2282 -54.911548 -91.879502 -23.151094 -49.704049 -1967.2282 0 779700 -1967.2282 -1967.2282 -0.072032475 -2.1480578 -1.7293634 3.6613238 -1967.2282 0 779800 -1967.2282 -1967.2282 -0.59937553 -0.39379101 -0.88323668 -0.52109889 -1967.2282 0 779900 -1967.2282 -1967.2282 0.025295967 0.029948882 0.019963441 0.025975577 -1967.2282 0 780000 -1967.2282 -1967.2282 -0.00057525107 -0.0020857312 -0.013097426 0.013457404 -1967.2282 0 780100 -1967.2282 -1967.2282 -0.00041142622 6.4756933e-05 -0.00061284292 -0.00068619269 -1967.2282 0 780200 -1967.2282 -1967.2282 4.8942235e-07 1.402651e-06 -1.2634505e-06 1.3290666e-06 -1967.2282 0 780300 -1967.2282 -1967.2282 1.0562235e-07 9.5903908e-09 2.0860106e-07 9.8675604e-08 -1967.2282 0 780313 -1967.2282 -1967.2282 3.0404245e-08 -1.2301261e-08 4.3789445e-08 5.972455e-08 -1967.2282 0 Loop time of 3.06985 on 1 procs for 814 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 = -1967.22594056 -1967.22816211 -1967.22816211 Force two-norm initial, final = 2.69743 7.60223e-11 Force max component initial, final = 2.49875 5.18692e-11 Final line search alpha, max atom move = 1 5.18692e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2457 | 2.2457 | 2.2457 | 0.0 | 73.15 Neigh | 0.35229 | 0.35229 | 0.35229 | 0.0 | 11.48 Comm | 0.096442 | 0.096442 | 0.096442 | 0.0 | 3.14 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.03 Other | | 0.3744 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 780313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780313 -1967.2354 -1967.2354 -35.422802 17.221315 -18.902695 -104.58703 -1967.2354 0 780400 -1967.2354 -1967.2354 -1.4083488 -3.4495213 -1.78875 1.013225 -1967.2354 0 780443 -1967.2354 -1967.2354 -0.18754517 -0.4780023 -0.59011302 0.5054798 -1967.2354 0 Loop time of 0.546748 on 1 procs for 130 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 = -1967.23539946 -1967.23540205 -1967.23540205 Force two-norm initial, final = 0.0969054 0.00114366 Force max component initial, final = 0.0908374 0.000512532 Final line search alpha, max atom move = 1 0.000512532 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39077 | 0.39077 | 0.39077 | 0.0 | 71.47 Neigh | 0.059477 | 0.059477 | 0.059477 | 0.0 | 10.88 Comm | 0.016066 | 0.016066 | 0.016066 | 0.0 | 2.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.004133 | 0.004133 | 0.004133 | 0.0 | 0.76 Other | | 0.07627 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 780443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780443 -1967.4083 -1967.4083 -1066.876 497.30994 -630.57509 -3067.363 -1967.4083 0 780500 -1967.4107 -1967.4107 -129.71342 -35.743792 -343.53124 -9.8652206 -1967.4107 0 780600 -1967.4108 -1967.4108 -69.228333 -43.171768 -66.871271 -97.641959 -1967.4108 0 780700 -1967.4108 -1967.4108 -1.6821934 -1.9822462 -2.3650774 -0.69925656 -1967.4108 0 780800 -1967.4108 -1967.4108 1.6081659 0.86728553 0.52470731 3.4325048 -1967.4108 0 780900 -1967.4108 -1967.4108 0.015116817 0.052496793 0.024045513 -0.031191856 -1967.4108 0 781000 -1967.4108 -1967.4108 -0.032598514 0.075777044 -0.041344898 -0.13222769 -1967.4108 0 781100 -1967.4108 -1967.4108 -0.015522186 0.019215508 0.0023396817 -0.068121746 -1967.4108 0 781117 -1967.4108 -1967.4108 0.021101304 0.022232346 -0.0083210733 0.04939264 -1967.4108 0 Loop time of 2.56461 on 1 procs for 674 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 = -1967.40828425 -1967.41079979 -1967.41079979 Force two-norm initial, final = 2.87016 5.13332e-05 Force max component initial, final = 2.6641 4.28993e-05 Final line search alpha, max atom move = 1 4.28993e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9692 | 1.9692 | 1.9692 | 0.0 | 76.78 Neigh | 0.29961 | 0.29961 | 0.29961 | 0.0 | 11.68 Comm | 0.098457 | 0.098457 | 0.098457 | 0.0 | 3.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.03 Other | | 0.1964 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 781117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781117 -1967.7438 -1967.7438 -1873.3428 1100.4898 -1073.6971 -5646.8212 -1967.7438 0 781200 -1967.7527 -1967.7527 -40.07865 332.43809 -112.71134 -339.9627 -1967.7527 0 781300 -1967.753 -1967.753 -3.8286945 -10.785674 -37.590995 36.890585 -1967.753 0 781400 -1967.753 -1967.753 7.8659252 -2.0775513 1.6819962 23.993331 -1967.753 0 781500 -1967.753 -1967.753 -1.7109428 -1.6597041 -2.024069 -1.4490554 -1967.753 0 781600 -1967.753 -1967.753 0.43499397 0.59881869 -0.17977282 0.88593605 -1967.753 0 781700 -1967.753 -1967.753 0.15955415 -0.66704769 0.66383318 0.48187695 -1967.753 0 781800 -1967.753 -1967.753 1.4675744 1.2376141 1.708721 1.4563881 -1967.753 0 781900 -1967.753 -1967.753 -0.016195978 -0.040777023 0.086317425 -0.094128337 -1967.753 0 782000 -1967.753 -1967.753 -0.012913265 -0.021265762 -0.0088925798 -0.0085814517 -1967.753 0 782100 -1967.753 -1967.753 -0.00030871414 -7.1878597e-05 -0.00058622944 -0.00026803439 -1967.753 0 782200 -1967.753 -1967.753 6.0182007e-05 2.5067166e-05 3.5568004e-05 0.00011991085 -1967.753 0 782298 -1967.753 -1967.753 8.0496032e-09 5.5651092e-08 -2.6788541e-08 -4.7137414e-09 -1967.753 0 Loop time of 4.44929 on 1 procs for 1181 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 = -1967.74377548 -1967.75298367 -1967.75298367 Force two-norm initial, final = 5.31422 7.6002e-11 Force max component initial, final = 4.90409 4.83237e-11 Final line search alpha, max atom move = 1 4.83237e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4264 | 3.4264 | 3.4264 | 0.0 | 77.01 Neigh | 0.3656 | 0.3656 | 0.3656 | 0.0 | 8.22 Comm | 0.16233 | 0.16233 | 0.16233 | 0.0 | 3.65 Output | 0.019318 | 0.019318 | 0.019318 | 0.0 | 0.43 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.03 Other | | 0.4741 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 782298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782298 -1968.2364 -1968.2364 -2869.2216 1456.664 -1762.3951 -8301.9336 -1968.2364 0 782300 -1968.2377 -1968.2377 -1411.1149 -2448.6144 -1817.7447 33.014504 -1968.2377 0 782400 -1968.2563 -1968.2563 104.39939 101.54991 524.45414 -312.80588 -1968.2563 0 782500 -1968.2563 -1968.2563 -2.0801339 -0.86028749 -3.968715 -1.4113992 -1968.2563 0 782600 -1968.2563 -1968.2563 1.0919079 2.056209 1.9966254 -0.7771108 -1968.2563 0 782700 -1968.2563 -1968.2563 1.2708685 1.4759761 1.6677038 0.66892563 -1968.2563 0 782800 -1968.2563 -1968.2563 -0.15224029 -0.10903301 0.49272105 -0.8404089 -1968.2563 0 782900 -1968.2563 -1968.2563 1.0114406 0.56698919 1.2234171 1.2439156 -1968.2563 0 783000 -1968.2563 -1968.2563 0.33571385 0.54825128 0.034008406 0.42488185 -1968.2563 0 783100 -1968.2563 -1968.2563 -0.12968889 -0.43497562 -0.061164893 0.10707384 -1968.2563 0 783200 -1968.2563 -1968.2563 0.0001415483 -0.0040976672 0.00039073006 0.004131582 -1968.2563 0 783300 -1968.2563 -1968.2563 1.4570251e-05 6.8627329e-06 -2.4483242e-06 3.9296344e-05 -1968.2563 0 783372 -1968.2563 -1968.2563 1.3180053e-06 -2.9492686e-06 5.332704e-06 1.5705804e-06 -1968.2563 0 Loop time of 4.41317 on 1 procs for 1074 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 = -1968.23642525 -1968.25632345 -1968.25632345 Force two-norm initial, final = 7.81052 5.9342e-09 Force max component initial, final = 7.20905 4.6299e-09 Final line search alpha, max atom move = 1 4.6299e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4774 | 3.4774 | 3.4774 | 0.0 | 78.80 Neigh | 0.44779 | 0.44779 | 0.44779 | 0.0 | 10.15 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 3.29 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.03 Other | | 0.3413 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 783372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783372 -1968.8737 -1968.8737 -3700.6669 1917.5888 -2411.9474 -10607.642 -1968.8737 0 783400 -1968.904 -1968.904 -113.15666 418.35837 -527.82756 -230.00078 -1968.904 0 783500 -1968.9065 -1968.9065 38.995173 -141.85659 49.795145 209.04696 -1968.9065 0 783600 -1968.9066 -1968.9066 1.0991979 -8.4713144 21.926561 -10.157653 -1968.9066 0 783700 -1968.9066 -1968.9066 -0.79659077 3.291599 -2.9680624 -2.7133089 -1968.9066 0 783800 -1968.9066 -1968.9066 -0.85640537 -3.3792992 1.1842486 -0.37416545 -1968.9066 0 783900 -1968.9066 -1968.9066 -0.90443572 -2.0942903 -1.4198763 0.80085948 -1968.9066 0 784000 -1968.9066 -1968.9066 1.061374 1.7831027 0.92517714 0.47584207 -1968.9066 0 784100 -1968.9066 -1968.9066 -1.0785439 -0.27875699 -1.9665424 -0.99033221 -1968.9066 0 784200 -1968.9066 -1968.9066 0.075127868 -0.093509544 0.21374225 0.1051509 -1968.9066 0 784300 -1968.9066 -1968.9066 0.017397285 0.078558435 -0.048334296 0.021967715 -1968.9066 0 784400 -1968.9066 -1968.9066 0.013137741 -0.0099873088 0.04407624 0.0053242925 -1968.9066 0 784500 -1968.9066 -1968.9066 -2.1984278e-07 -2.7592416e-06 -2.7159957e-06 4.8157089e-06 -1968.9066 0 784596 -1968.9066 -1968.9066 -4.3306732e-08 -3.0641761e-08 -4.3727152e-08 -5.5551283e-08 -1968.9066 0 Loop time of 5.40508 on 1 procs for 1224 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 = -1968.8737421 -1968.90663416 -1968.90663416 Force two-norm initial, final = 10.0136 1.50021e-10 Force max component initial, final = 9.20943 4.82303e-11 Final line search alpha, max atom move = 1 4.82303e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9577 | 3.9577 | 3.9577 | 0.0 | 73.22 Neigh | 0.70444 | 0.70444 | 0.70444 | 0.0 | 13.03 Comm | 0.19272 | 0.19272 | 0.19272 | 0.0 | 3.57 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.01 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.03 Other | | 0.5483 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 184 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 : 784596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784596 -1969.6319 -1969.6319 -4284.1015 2284.7286 -2903.7612 -12233.272 -1969.6319 0 784600 -1969.6566 -1969.6566 157.64212 3535.0916 8189.2673 -11251.433 -1969.6566 0 784700 -1969.6768 -1969.6768 244.94387 495.85381 669.48193 -430.50413 -1969.6768 0 784800 -1969.6773 -1969.6773 -2.1409436 4.5125939 3.397199 -14.332624 -1969.6773 0 784900 -1969.6773 -1969.6773 -0.73945727 -0.13770902 -1.0933042 -0.9873586 -1969.6773 0 785000 -1969.6773 -1969.6773 -2.8778223 -2.5805235 -2.9458392 -3.1071044 -1969.6773 0 785100 -1969.6773 -1969.6773 0.013606154 0.033519497 -0.23276257 0.24006154 -1969.6773 0 785200 -1969.6773 -1969.6773 0.2956837 0.10154016 0.35527506 0.4302359 -1969.6773 0 785300 -1969.6773 -1969.6773 -0.013008226 0.028827942 -0.030663187 -0.037189434 -1969.6773 0 785400 -1969.6773 -1969.6773 2.9626153e-05 2.9702869e-05 3.2893309e-05 2.6282281e-05 -1969.6773 0 785500 -1969.6773 -1969.6773 9.0114919e-08 1.6835127e-07 3.5539866e-08 6.6453622e-08 -1969.6773 0 785583 -1969.6773 -1969.6773 2.9538873e-08 -5.2090754e-08 8.4788883e-08 5.591849e-08 -1969.6773 0 Loop time of 4.07476 on 1 procs for 987 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 = -1969.63187323 -1969.67726562 -1969.67726562 Force two-norm initial, final = 11.5938 1.02085e-10 Force max component initial, final = 10.6181 7.35769e-11 Final line search alpha, max atom move = 1 7.35769e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.044 | 3.044 | 3.044 | 0.0 | 74.70 Neigh | 0.41645 | 0.41645 | 0.41645 | 0.0 | 10.22 Comm | 0.22528 | 0.22528 | 0.22528 | 0.0 | 5.53 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.03 Other | | 0.3874 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 785583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785583 -1970.4645 -1970.4645 -4560.4311 2804.4806 -3358.3121 -13127.462 -1970.4645 0 785600 -1970.5103 -1970.5103 -335.13128 -2.1379065 -289.41188 -713.84404 -1970.5103 0 785700 -1970.5174 -1970.5174 -110.21449 -124.02913 -296.89668 90.282329 -1970.5174 0 785800 -1970.5177 -1970.5177 -2.7391993 -1.7028515 3.2579497 -9.7726962 -1970.5177 0 785900 -1970.5177 -1970.5177 -10.462699 14.467664 -16.718151 -29.13761 -1970.5177 0 786000 -1970.5177 -1970.5177 -0.40168018 -0.48238574 0.89965372 -1.6223085 -1970.5177 0 786100 -1970.5177 -1970.5177 -0.35600434 -0.33313184 -0.30630391 -0.42857727 -1970.5177 0 786200 -1970.5177 -1970.5177 -0.48374966 -0.71859544 -0.68119744 -0.051456087 -1970.5177 0 786226 -1970.5177 -1970.5177 -0.18018991 -0.29417564 -0.12259161 -0.12380249 -1970.5177 0 Loop time of 3.08696 on 1 procs for 643 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 = -1970.46454937 -1970.51770483 -1970.51770483 Force two-norm initial, final = 12.5475 0.000337633 Force max component initial, final = 11.3909 0.00025515 Final line search alpha, max atom move = 1 0.00025515 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1653 | 2.1653 | 2.1653 | 0.0 | 70.14 Neigh | 0.5744 | 0.5744 | 0.5744 | 0.0 | 18.61 Comm | 0.07972 | 0.07972 | 0.07972 | 0.0 | 2.58 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.01124 | 0.01124 | 0.01124 | 0.0 | 0.36 Other | | 0.2561 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 786226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786226 -1971.2872 -1971.2872 -4312.9531 3308.8847 -3741.3854 -12506.359 -1971.2872 0 786300 -1971.3365 -1971.3365 51.57087 215.04736 -31.300162 -29.034589 -1971.3365 0 786400 -1971.3372 -1971.3372 13.647982 17.08881 -11.381501 35.236637 -1971.3372 0 786500 -1971.3373 -1971.3373 18.111188 10.647693 16.611719 27.074152 -1971.3373 0 786600 -1971.3373 -1971.3373 -1.0544218 7.5798287 -2.2192665 -8.5238275 -1971.3373 0 786700 -1971.3373 -1971.3373 -0.6618416 -2.309764 0.14086738 0.18337188 -1971.3373 0 786800 -1971.3373 -1971.3373 -1.0450348 -1.0344159 -0.35759056 -1.7430981 -1971.3373 0 786900 -1971.3373 -1971.3373 -0.59585822 -0.21960091 -0.62529392 -0.94267983 -1971.3373 0 787000 -1971.3373 -1971.3373 0.066752217 0.070239597 0.057892556 0.072124498 -1971.3373 0 787100 -1971.3373 -1971.3373 -0.0027341718 -0.0035715621 -0.0029153003 -0.0017156531 -1971.3373 0 787200 -1971.3373 -1971.3373 0.00014851851 0.00031173767 0.00028260673 -0.00014878885 -1971.3373 0 787300 -1971.3373 -1971.3373 -1.7157173e-06 -3.1229573e-06 -4.0464532e-07 -1.6195493e-06 -1971.3373 0 787319 -1971.3373 -1971.3373 8.4432446e-08 -1.3440332e-06 1.4371454e-06 1.6018518e-07 -1971.3373 0 Loop time of 4.39554 on 1 procs for 1093 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 = -1971.28721443 -1971.33725553 -1971.33725553 Force two-norm initial, final = 12.2091 2.16602e-09 Force max component initial, final = 10.8487 1.24644e-09 Final line search alpha, max atom move = 1 1.24644e-09 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1482 | 3.1482 | 3.1482 | 0.0 | 71.62 Neigh | 0.5217 | 0.5217 | 0.5217 | 0.0 | 11.87 Comm | 0.21221 | 0.21221 | 0.21221 | 0.0 | 4.83 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.03 Other | | 0.5118 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 223 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 : 787319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787319 -1971.967 -1971.967 -3532.9171 3607.8948 -3996.0303 -10210.616 -1971.967 0 787400 -1971.9996 -1971.9996 126.58314 220.76276 -29.783387 188.77005 -1971.9996 0 787500 -1972.0003 -1972.0003 -9.2853394 4.1621285 -35.130592 3.1124452 -1972.0003 0 787600 -1972.0003 -1972.0003 3.1225979 7.7812588 -9.3059003 10.892435 -1972.0003 0 787700 -1972.0003 -1972.0003 -0.37858984 -0.37900234 -0.52441079 -0.23235639 -1972.0003 0 787800 -1972.0003 -1972.0003 2.5029198 0.50226142 -0.19072809 7.1972262 -1972.0003 0 787900 -1972.0003 -1972.0003 0.95106879 -0.20371915 1.2314705 1.825455 -1972.0003 0 788000 -1972.0003 -1972.0003 0.28625399 0.65014092 0.47305375 -0.26443271 -1972.0003 0 788100 -1972.0003 -1972.0003 0.82222374 0.1284579 1.5316261 0.80658724 -1972.0003 0 788200 -1972.0003 -1972.0003 0.077143814 0.3141122 0.070611956 -0.15329271 -1972.0003 0 788300 -1972.0003 -1972.0003 -0.076992563 -0.070114424 -0.11878286 -0.042080401 -1972.0003 0 788400 -1972.0003 -1972.0003 -0.00062611672 -9.7386443e-06 -0.0011167661 -0.0007518454 -1972.0003 0 788448 -1972.0003 -1972.0003 -0.00035282954 -0.00014643818 -0.0011117643 0.00019971386 -1972.0003 0 Loop time of 4.7861 on 1 procs for 1129 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 = -1971.96696261 -1972.00034247 -1972.00034247 Force two-norm initial, final = 10.4233 1.02045e-06 Force max component initial, final = 8.85471 9.64051e-07 Final line search alpha, max atom move = 1 9.64051e-07 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6629 | 3.6629 | 3.6629 | 0.0 | 76.53 Neigh | 0.54722 | 0.54722 | 0.54722 | 0.0 | 11.43 Comm | 0.18846 | 0.18846 | 0.18846 | 0.0 | 3.94 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.01 Modify | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 0.03 Other | | 0.3857 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 165 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 : 788448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788448 -1972.3251 -1972.3251 -1785.2327 3900.1884 -3902.7257 -5353.1607 -1972.3251 0 788500 -1972.3341 -1972.3341 -460.10392 -238.90815 -219.71124 -921.69236 -1972.3341 0 788600 -1972.3345 -1972.3345 1.4594012 -0.38985607 2.5760454 2.1920143 -1972.3345 0 788700 -1972.3345 -1972.3345 1.7277743 0.74230601 2.3323362 2.1086806 -1972.3345 0 788800 -1972.3345 -1972.3345 -1.4989303 -4.2905269 -2.0332551 1.8269911 -1972.3345 0 788900 -1972.3345 -1972.3345 -0.23146149 -0.53132058 0.019927662 -0.18299156 -1972.3345 0 789000 -1972.3345 -1972.3345 -0.11470826 0.075978519 -0.23557671 -0.18452659 -1972.3345 0 789100 -1972.3345 -1972.3345 -0.10493587 -0.21535597 0.015062325 -0.11451396 -1972.3345 0 789200 -1972.3345 -1972.3345 0.0079624631 0.061084655 0.09102133 -0.1282186 -1972.3345 0 789300 -1972.3345 -1972.3345 0.00030990663 0.00033284368 0.00037930768 0.00021756853 -1972.3345 0 789400 -1972.3345 -1972.3345 7.4594165e-06 3.4400204e-07 9.835335e-06 1.2198912e-05 -1972.3345 0 789500 -1972.3345 -1972.3345 -3.7017923e-08 -2.1153203e-08 -5.8640224e-08 -3.1260342e-08 -1972.3345 0 789555 -1972.3345 -1972.3345 -6.8286416e-10 -2.1378976e-08 -7.4685676e-10 2.007724e-08 -1972.3345 0 Loop time of 4.39611 on 1 procs for 1107 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 = -1972.32511834 -1972.33454685 -1972.33454685 Force two-norm initial, final = 6.83708 4.75142e-11 Force max component initial, final = 4.64127 1.85302e-11 Final line search alpha, max atom move = 1 1.85302e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5981 | 3.5981 | 3.5981 | 0.0 | 81.85 Neigh | 0.30878 | 0.30878 | 0.30878 | 0.0 | 7.02 Comm | 0.15259 | 0.15259 | 0.15259 | 0.0 | 3.47 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.03 Other | | 0.3349 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 129 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 : 789555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789555 -1972.1881 -1972.1881 885.53337 3915.39 -3420.6982 2161.9082 -1972.1881 0 789600 -1972.1898 -1972.1898 -93.446416 -68.684528 34.668089 -246.32281 -1972.1898 0 789700 -1972.1899 -1972.1899 0.73365206 16.123033 5.2276026 -19.14968 -1972.1899 0 789800 -1972.1899 -1972.1899 -0.40176028 -0.98681897 0.86214424 -1.0806061 -1972.1899 0 789900 -1972.1899 -1972.1899 0.013476199 0.10633696 0.3267153 -0.39262366 -1972.1899 0 790000 -1972.1899 -1972.1899 -0.0265032 -0.011187283 -0.020727935 -0.047594383 -1972.1899 0 790100 -1972.1899 -1972.1899 -0.0013897728 -0.0012473875 -0.0014195121 -0.0015024189 -1972.1899 0 790200 -1972.1899 -1972.1899 -2.6064946e-05 -4.1034264e-05 -1.9207245e-05 -1.7953329e-05 -1972.1899 0 790258 -1972.1899 -1972.1899 1.4749208e-07 1.7986049e-06 -1.7216246e-06 3.654959e-07 -1972.1899 0 Loop time of 2.63984 on 1 procs for 703 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 = -1972.18810396 -1972.18991678 -1972.18991678 Force two-norm initial, final = 4.92012 2.36192e-09 Force max component initial, final = 3.39434 1.5591e-09 Final line search alpha, max atom move = 1 1.5591e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1505 | 2.1505 | 2.1505 | 0.0 | 81.46 Neigh | 0.20511 | 0.20511 | 0.20511 | 0.0 | 7.77 Comm | 0.067248 | 0.067248 | 0.067248 | 0.0 | 2.55 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.03 Other | | 0.2159 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 790258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790258 -1971.4866 -1971.4866 4017.8648 3538.3624 -2595.979 11111.211 -1971.4866 0 790300 -1971.5191 -1971.5191 -159.55002 -274.08246 -279.00875 74.44114 -1971.5191 0 790400 -1971.521 -1971.521 46.23745 131.22924 19.475318 -11.992212 -1971.521 0 790500 -1971.5211 -1971.5211 2.5273548 2.4546951 5.393865 -0.26649582 -1971.5211 0 790600 -1971.5211 -1971.5211 -0.14187944 -1.319569 0.77510422 0.11882646 -1971.5211 0 790700 -1971.5211 -1971.5211 -0.66314146 0.52988392 -3.5442437 1.0249354 -1971.5211 0 790800 -1971.5211 -1971.5211 0.19412804 0.27254185 0.17569406 0.13414821 -1971.5211 0 790900 -1971.5211 -1971.5211 -0.047977267 -0.050458908 -0.047660406 -0.045812487 -1971.5211 0 791000 -1971.5211 -1971.5211 0.0012743442 0.0014994808 0.00097971469 0.0013438371 -1971.5211 0 791100 -1971.5211 -1971.5211 4.5368043e-06 1.385951e-06 5.6288023e-06 6.5956596e-06 -1971.5211 0 791200 -1971.5211 -1971.5211 6.0688131e-08 5.5936762e-08 1.3972672e-07 -1.3599086e-08 -1971.5211 0 791213 -1971.5211 -1971.5211 -1.2771693e-08 -8.2140105e-09 -2.462048e-08 -5.4805874e-09 -1971.5211 0 Loop time of 3.78945 on 1 procs for 955 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 = -1971.4865564 -1971.52105352 -1971.52105352 Force two-norm initial, final = 10.8302 4.11995e-11 Force max component initial, final = 9.63304 2.13521e-11 Final line search alpha, max atom move = 1 2.13521e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.875 | 2.875 | 2.875 | 0.0 | 75.87 Neigh | 0.40906 | 0.40906 | 0.40906 | 0.0 | 10.79 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 2.94 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.03 Other | | 0.3925 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 791213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791213 -1970.3229 -1970.3229 6890.7033 2851.5652 -1609.9167 19430.461 -1970.3229 0 791300 -1970.4201 -1970.4201 -846.34192 -1226.4074 -241.80782 -1070.8106 -1970.4201 0 791400 -1970.4213 -1970.4213 11.955152 37.159254 -5.4755824 4.1817837 -1970.4213 0 791500 -1970.4214 -1970.4214 -8.8670421 -23.034763 -7.0685365 3.502173 -1970.4214 0 791600 -1970.4214 -1970.4214 2.285508 3.1035911 4.0755705 -0.32263772 -1970.4214 0 791700 -1970.4214 -1970.4214 -0.23929021 0.012718461 -1.1700063 0.43941722 -1970.4214 0 791800 -1970.4214 -1970.4214 0.071531315 0.20125496 0.010264969 0.0030740142 -1970.4214 0 791845 -1970.4214 -1970.4214 0.012239635 0.18664429 0.17019711 -0.3201225 -1970.4214 0 Loop time of 2.68696 on 1 procs for 632 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 = -1970.32287592 -1970.42140816 -1970.42140816 Force two-norm initial, final = 17.9442 0.000362255 Force max component initial, final = 16.8493 0.000277574 Final line search alpha, max atom move = 1 0.000277574 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8128 | 1.8128 | 1.8128 | 0.0 | 67.47 Neigh | 0.42551 | 0.42551 | 0.42551 | 0.0 | 15.84 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 5.73 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.03 Other | | 0.2937 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 791845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791845 -1968.9104 -1968.9104 8674.1359 1696.0469 -855.23634 25181.597 -1968.9104 0 791900 -1969.061 -1969.061 -58.38448 14.425905 -492.01266 302.43331 -1969.061 0 792000 -1969.0666 -1969.0666 -241.8847 -501.21165 -108.18476 -116.25769 -1969.0666 0 792100 -1969.0669 -1969.0669 -25.148905 -46.773305 -26.984405 -1.689006 -1969.0669 0 792200 -1969.0669 -1969.0669 -0.85267668 -0.51460666 -2.8426763 0.79925288 -1969.0669 0 792300 -1969.0669 -1969.0669 0.06022675 0.035396349 0.72672074 -0.58143684 -1969.0669 0 792400 -1969.0669 -1969.0669 -0.064466014 -0.20221108 -0.42408162 0.43289466 -1969.0669 0 792459 -1969.0669 -1969.0669 -0.18434014 -0.14759771 -0.21432907 -0.19109363 -1969.0669 0 Loop time of 2.55143 on 1 procs for 614 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 = -1968.91036891 -1969.06692736 -1969.06692736 Force two-norm initial, final = 22.9993 0.000334514 Force max component initial, final = 21.8449 0.000186019 Final line search alpha, max atom move = 1 0.000186019 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7482 | 1.7482 | 1.7482 | 0.0 | 68.52 Neigh | 0.54513 | 0.54513 | 0.54513 | 0.0 | 21.37 Comm | 0.066477 | 0.066477 | 0.066477 | 0.0 | 2.61 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.03 Other | | 0.1907 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 792459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792459 -1967.4461 -1967.4461 9329.8018 593.08062 -206.51231 27602.837 -1967.4461 0 792500 -1967.6213 -1967.6213 150.8093 757.74408 348.7063 -654.02248 -1967.6213 0 792600 -1967.629 -1967.629 -87.036881 -109.07084 11.989522 -164.02932 -1967.629 0 792700 -1967.6292 -1967.6292 14.497911 29.839842 -36.001059 49.654951 -1967.6292 0 792800 -1967.6293 -1967.6293 -0.6994532 -2.7029536 -1.9367318 2.5413258 -1967.6293 0 792900 -1967.6293 -1967.6293 -0.15841041 -0.14464629 -0.024687869 -0.30589707 -1967.6293 0 793000 -1967.6293 -1967.6293 -0.3805106 -0.16001826 -0.21808243 -0.76343112 -1967.6293 0 793100 -1967.6293 -1967.6293 -0.31936466 -0.35382464 -0.49809652 -0.10617281 -1967.6293 0 793200 -1967.6293 -1967.6293 0.0027497103 0.00092273827 0.0030506917 0.004275701 -1967.6293 0 793300 -1967.6293 -1967.6293 -0.0045751225 -0.0040456847 0.0029323535 -0.012612036 -1967.6293 0 793400 -1967.6293 -1967.6293 0.0011187675 0.00092493765 0.00088375441 0.0015476103 -1967.6293 0 793500 -1967.6293 -1967.6293 -0.0022825762 -0.0016629283 -0.0028472495 -0.0023375509 -1967.6293 0 793587 -1967.6293 -1967.6293 1.2599291e-07 3.0683479e-07 2.4820151e-07 -1.7705757e-07 -1967.6293 0 Loop time of 4.39148 on 1 procs for 1128 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 = -1967.44614765 -1967.62925797 -1967.62925797 Force two-norm initial, final = 25.1439 5.16773e-10 Force max component initial, final = 23.9571 2.66486e-10 Final line search alpha, max atom move = 1 2.66486e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1587 | 3.1587 | 3.1587 | 0.0 | 71.93 Neigh | 0.6134 | 0.6134 | 0.6134 | 0.0 | 13.97 Comm | 0.18483 | 0.18483 | 0.18483 | 0.0 | 4.21 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.013597 | 0.013597 | 0.013597 | 0.0 | 0.31 Other | | 0.4207 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 214 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 : 793587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793587 -1966.0543 -1966.0543 9174.9214 -239.88581 155.26886 27609.381 -1966.0543 0 793600 -1966.2011 -1966.2011 -2012.8594 -6844.5674 -2764.8257 3570.8147 -1966.2011 0 793700 -1966.2333 -1966.2333 44.994875 63.031543 133.12909 -61.176011 -1966.2333 0 793800 -1966.2337 -1966.2337 -52.552283 -33.656478 -51.720639 -72.279733 -1966.2337 0 793900 -1966.2337 -1966.2337 -2.3622859 -2.6914796 -1.9984914 -2.3968868 -1966.2337 0 794000 -1966.2337 -1966.2337 -0.24714685 2.5553805 -0.74424691 -2.5525741 -1966.2337 0 794100 -1966.2337 -1966.2337 0.43910092 0.39676076 -0.29138949 1.2119315 -1966.2337 0 794200 -1966.2337 -1966.2337 0.1630041 -0.042993497 0.020250248 0.51175554 -1966.2337 0 794300 -1966.2337 -1966.2337 -0.0745449 0.28280522 -0.53706544 0.030625515 -1966.2337 0 794400 -1966.2337 -1966.2337 -0.00026797769 -0.00022212521 -0.00047398394 -0.00010782391 -1966.2337 0 794500 -1966.2337 -1966.2337 -0.00054172703 -0.00098175537 8.3364162e-06 -0.00065176215 -1966.2337 0 794600 -1966.2337 -1966.2337 -8.1080702e-05 -0.00011636966 -6.4609457e-05 -6.2262993e-05 -1966.2337 0 794700 -1966.2337 -1966.2337 -1.061751e-06 1.9029425e-06 5.8852918e-07 -5.6767248e-06 -1966.2337 0 794741 -1966.2337 -1966.2337 8.318017e-09 -1.9946699e-08 6.5218746e-08 -2.0317996e-08 -1966.2337 0 Loop time of 3.70218 on 1 procs for 1154 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 = -1966.0543038 -1966.23371124 -1966.23371124 Force two-norm initial, final = 25.1255 7.1051e-11 Force max component initial, final = 23.9759 5.6664e-11 Final line search alpha, max atom move = 1 5.6664e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9203 | 2.9203 | 2.9203 | 0.0 | 78.88 Neigh | 0.29814 | 0.29814 | 0.29814 | 0.0 | 8.05 Comm | 0.12049 | 0.12049 | 0.12049 | 0.0 | 3.25 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.03 Other | | 0.3616 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 794741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794741 -1964.7938 -1964.7938 8508.2384 -792.45697 337.38672 25979.785 -1964.7938 0 794800 -1964.9475 -1964.9475 -782.61776 -1367.9007 -2465.4228 1485.4702 -1964.9475 0 794900 -1964.9512 -1964.9512 105.09134 -26.699609 370.98742 -29.013792 -1964.9512 0 795000 -1964.9513 -1964.9513 -3.0340707 2.0390534 9.8469959 -20.988261 -1964.9513 0 795100 -1964.9513 -1964.9513 -35.062854 -40.463332 -44.183889 -20.541342 -1964.9513 0 795200 -1964.9513 -1964.9513 -0.063624515 -0.099607157 -0.094539997 0.0032736083 -1964.9513 0 795300 -1964.9513 -1964.9513 0.013594301 0.030290289 0.03075339 -0.020260776 -1964.9513 0 795400 -1964.9513 -1964.9513 0.026082852 0.018504981 0.037821252 0.021922322 -1964.9513 0 795500 -1964.9513 -1964.9513 0.0063009732 0.0043044472 0.0054858021 0.0091126704 -1964.9513 0 795600 -1964.9513 -1964.9513 -9.1571164e-08 9.0230821e-07 7.3219056e-07 -1.9092123e-06 -1964.9513 0 795700 -1964.9513 -1964.9513 -5.8186217e-07 -3.5559255e-07 -9.6445888e-07 -4.2553507e-07 -1964.9513 0 795736 -1964.9513 -1964.9513 -3.694546e-07 -3.8154191e-07 -5.5367577e-07 -1.7314611e-07 -1964.9513 0 Loop time of 3.89206 on 1 procs for 995 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 = -1964.79381612 -1964.95127832 -1964.95127832 Force two-norm initial, final = 23.6321 6.09604e-10 Force max component initial, final = 22.5734 4.81311e-10 Final line search alpha, max atom move = 1 4.81311e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8452 | 2.8452 | 2.8452 | 0.0 | 73.10 Neigh | 0.48939 | 0.48939 | 0.48939 | 0.0 | 12.57 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 3.77 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.03 Other | | 0.4094 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 795736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795736 -1964.6449 -1964.6449 1839.4713 437.40229 -606.15978 5687.1714 -1964.6449 0 795800 -1964.653 -1964.653 -59.011813 74.278084 41.163431 -292.47695 -1964.653 0 795900 -1964.6532 -1964.6532 -7.8062775 -9.5987107 -8.9279548 -4.892167 -1964.6532 0 796000 -1964.6532 -1964.6532 2.8725083 1.4292748 10.919065 -3.7308149 -1964.6532 0 796100 -1964.6532 -1964.6532 2.4321856 0.18224451 -2.3782986 9.4926109 -1964.6532 0 796200 -1964.6532 -1964.6532 -0.050787133 0.11628105 -0.10130446 -0.16733799 -1964.6532 0 796300 -1964.6532 -1964.6532 -0.050855418 -0.081220096 -0.010488614 -0.060857544 -1964.6532 0 796308 -1964.6532 -1964.6532 -0.062714283 0.14579183 -0.18769131 -0.14624337 -1964.6532 0 Loop time of 2.42255 on 1 procs for 572 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 = -1964.64488924 -1964.65320494 -1964.65320494 Force two-norm initial, final = 5.2084 0.000260867 Force max component initial, final = 4.94416 0.000163194 Final line search alpha, max atom move = 1 0.000163194 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7278 | 1.7278 | 1.7278 | 0.0 | 71.32 Neigh | 0.37709 | 0.37709 | 0.37709 | 0.0 | 15.57 Comm | 0.066044 | 0.066044 | 0.066044 | 0.0 | 2.73 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.03 Other | | 0.2508 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 796308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796308 -1963.3924 -1963.3924 7705.3543 -885.04566 283.75598 23717.353 -1963.3924 0 796400 -1963.5202 -1963.5202 1129.9155 969.16131 1782.2625 638.32281 -1963.5202 0 796500 -1963.5211 -1963.5211 21.455448 -8.8848275 52.310723 20.940448 -1963.5211 0 796600 -1963.5211 -1963.5211 -4.4640288 -8.1300796 -4.0026342 -1.2593727 -1963.5211 0 796700 -1963.5211 -1963.5211 12.187091 25.431698 -11.565003 22.694578 -1963.5211 0 796800 -1963.5211 -1963.5211 0.018934255 0.51373161 -0.29136869 -0.16556016 -1963.5211 0 796900 -1963.5211 -1963.5211 -0.39075382 -0.077353814 -0.67375805 -0.4211496 -1963.5211 0 796929 -1963.5211 -1963.5211 -0.039400407 -0.0028068189 -0.07883258 -0.036561821 -1963.5211 0 Loop time of 2.59441 on 1 procs for 621 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 = -1963.39237466 -1963.52112276 -1963.52112276 Force two-norm initial, final = 21.548 0.000103647 Force max component initial, final = 20.6215 6.85736e-05 Final line search alpha, max atom move = 1 6.85736e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7667 | 1.7667 | 1.7667 | 0.0 | 68.10 Neigh | 0.56969 | 0.56969 | 0.56969 | 0.0 | 21.96 Comm | 0.083343 | 0.083343 | 0.083343 | 0.0 | 3.21 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.03 Other | | 0.1739 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 201 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 : 796929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796929 -1962.4606 -1962.4606 6420.6715 -1281.4923 281.18055 20262.326 -1962.4606 0 797000 -1962.5536 -1962.5536 5.8859274 419.6126 -876.80866 474.85384 -1962.5536 0 797100 -1962.5563 -1962.5563 -31.309381 -28.471816 -34.544115 -30.912214 -1962.5563 0 797200 -1962.5563 -1962.5563 -44.218373 -45.819729 -12.601891 -74.2335 -1962.5563 0 797300 -1962.5563 -1962.5563 1.6116225 1.9586728 1.3931251 1.4830695 -1962.5563 0 797400 -1962.5563 -1962.5563 -2.1530127 -2.5212641 -1.3862948 -2.5514792 -1962.5563 0 797500 -1962.5563 -1962.5563 -0.052093276 -0.1424453 -0.14297335 0.12913882 -1962.5563 0 797600 -1962.5563 -1962.5563 -0.01042113 -0.0082332079 -0.0036977833 -0.0193324 -1962.5563 0 797700 -1962.5563 -1962.5563 7.5132389e-07 7.4821303e-07 7.650923e-07 7.4066634e-07 -1962.5563 0 797800 -1962.5563 -1962.5563 7.0530595e-08 -1.8720358e-08 4.0726343e-08 1.895858e-07 -1962.5563 0 797855 -1962.5563 -1962.5563 -3.902717e-08 -6.6893389e-08 -1.1417521e-08 -3.8770601e-08 -1962.5563 0 Loop time of 4.38929 on 1 procs for 926 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 = -1962.46060869 -1962.55634408 -1962.55634408 Force two-norm initial, final = 18.4335 7.04618e-11 Force max component initial, final = 17.6264 5.82206e-11 Final line search alpha, max atom move = 1 5.82206e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9739 | 2.9739 | 2.9739 | 0.0 | 67.75 Neigh | 0.91708 | 0.91708 | 0.91708 | 0.0 | 20.89 Comm | 0.14071 | 0.14071 | 0.14071 | 0.0 | 3.21 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.03 Other | | 0.3563 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 232 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 : 797855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797855 -1961.6895 -1961.6895 5305.3478 -1253.3185 244.18173 16925.18 -1961.6895 0 797900 -1961.7534 -1961.7534 -110.52396 2.7061248 13.325167 -347.60317 -1961.7534 0 798000 -1961.757 -1961.757 -0.8039348 30.098315 -5.9533463 -26.556773 -1961.757 0 798100 -1961.757 -1961.757 -7.4567391 1.780778 -9.0373825 -15.113613 -1961.757 0 798200 -1961.757 -1961.757 4.074686 2.5808755 21.15418 -11.510997 -1961.757 0 798300 -1961.757 -1961.757 0.020906219 -0.013592114 0.18442113 -0.10811036 -1961.757 0 798400 -1961.757 -1961.757 0.0045300205 0.0049760691 -0.01184949 0.020463483 -1961.757 0 798500 -1961.757 -1961.757 0.0058560722 -0.024826028 0.041050194 0.0013440506 -1961.757 0 798600 -1961.757 -1961.757 -3.893864e-05 -0.00020643067 -0.00052846855 0.00061808329 -1961.757 0 798700 -1961.757 -1961.757 -3.4225807e-09 1.2280999e-08 -6.5046584e-09 -1.6044082e-08 -1961.757 0 798744 -1961.757 -1961.757 -4.1424102e-08 -2.5105916e-08 -1.0217322e-07 3.0068333e-09 -1961.757 0 Loop time of 3.77824 on 1 procs for 889 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 = -1961.68945735 -1961.75701855 -1961.75701855 Force two-norm initial, final = 15.4012 1.14723e-10 Force max component initial, final = 14.73 8.89516e-11 Final line search alpha, max atom move = 1 8.89516e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8782 | 2.8782 | 2.8782 | 0.0 | 76.18 Neigh | 0.41778 | 0.41778 | 0.41778 | 0.0 | 11.06 Comm | 0.14822 | 0.14822 | 0.14822 | 0.0 | 3.92 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.05 Other | | 0.3319 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 798744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798744 -1961.0722 -1961.0722 4208.3594 -1127.7586 178.67501 13574.162 -1961.0722 0 798800 -1961.1148 -1961.1148 163.72926 331.45106 -67.938723 227.67544 -1961.1148 0 798900 -1961.1163 -1961.1163 -4.9281744 -23.769761 19.83194 -10.846702 -1961.1163 0 799000 -1961.1163 -1961.1163 -11.342738 1.2368098 -32.4561 -2.8089237 -1961.1163 0 799100 -1961.1163 -1961.1163 3.1491458 3.5978123 3.0850049 2.7646203 -1961.1163 0 799200 -1961.1163 -1961.1163 5.6296881 1.6906713 11.989928 3.2084649 -1961.1163 0 799300 -1961.1163 -1961.1163 -0.019809769 -0.21798147 0.25014975 -0.09159759 -1961.1163 0 799400 -1961.1163 -1961.1163 0.015844888 -0.016849771 0.05482436 0.009560074 -1961.1163 0 799500 -1961.1163 -1961.1163 5.6512597e-06 1.0543507e-05 7.6266441e-07 5.6476078e-06 -1961.1163 0 799600 -1961.1163 -1961.1163 1.495128e-08 3.8486633e-07 -2.0112706e-07 -1.3888543e-07 -1961.1163 0 799602 -1961.1163 -1961.1163 -6.7482816e-08 -7.1915462e-08 -3.7352351e-08 -9.3180636e-08 -1961.1163 0 Loop time of 3.82872 on 1 procs for 858 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 = -1961.07217854 -1961.11632276 -1961.11632276 Force two-norm initial, final = 12.3573 2.05672e-10 Force max component initial, final = 11.8181 8.11263e-11 Final line search alpha, max atom move = 1 8.11263e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7167 | 2.7167 | 2.7167 | 0.0 | 70.96 Neigh | 0.52479 | 0.52479 | 0.52479 | 0.0 | 13.71 Comm | 0.18723 | 0.18723 | 0.18723 | 0.0 | 4.89 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.016284 | 0.016284 | 0.016284 | 0.0 | 0.43 Other | | 0.3835 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 202 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 : 799602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799602 -1960.6024 -1960.6024 3102.5703 -1070.4957 117.45637 10260.75 -1960.6024 0 799700 -1960.6279 -1960.6279 13.619434 39.074754 -97.552349 99.335896 -1960.6279 0 799800 -1960.6281 -1960.6281 6.5982186 -8.0890969 6.9332557 20.950497 -1960.6281 0 799900 -1960.6281 -1960.6281 -0.76488177 -2.8588383 -1.3205369 1.8847299 -1960.6281 0 800000 -1960.6281 -1960.6281 0.71689219 0.92770182 0.32527677 0.89769799 -1960.6281 0 800100 -1960.6281 -1960.6281 0.20917409 0.46517044 0.0064962293 0.1558556 -1960.6281 0 800200 -1960.6281 -1960.6281 0.097069249 0.38735934 -0.24343742 0.14728583 -1960.6281 0 800300 -1960.6281 -1960.6281 -0.0018100602 -0.036588811 0.042224644 -0.011066014 -1960.6281 0 800400 -1960.6281 -1960.6281 7.1162078e-05 0.00014295223 0.00015181217 -8.1278168e-05 -1960.6281 0 800500 -1960.6281 -1960.6281 -1.1776487e-06 -2.4829094e-07 -1.1559074e-06 -2.1287476e-06 -1960.6281 0 800600 -1960.6281 -1960.6281 1.7730368e-08 3.7489364e-08 3.0277135e-08 -1.4575394e-08 -1960.6281 0 800646 -1960.6281 -1960.6281 1.605663e-07 2.4402375e-07 5.9597958e-08 1.7807719e-07 -1960.6281 0 Loop time of 4.0863 on 1 procs for 1044 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 = -1960.60236182 -1960.628115 -1960.628115 Force two-norm initial, final = 9.36063 2.82144e-10 Force max component initial, final = 8.93615 2.12577e-10 Final line search alpha, max atom move = 1 2.12577e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0839 | 3.0839 | 3.0839 | 0.0 | 75.47 Neigh | 0.49128 | 0.49128 | 0.49128 | 0.0 | 12.02 Comm | 0.1873 | 0.1873 | 0.1873 | 0.0 | 4.58 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.03 Other | | 0.3223 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 190 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 : 800646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800646 -1960.273 -1960.273 2249.6376 -657.29706 137.23073 7268.9793 -1960.273 0 800700 -1960.2856 -1960.2856 95.907071 32.549349 141.61771 113.55415 -1960.2856 0 800800 -1960.2859 -1960.2859 -4.0716216 -1.7582739 -7.5481298 -2.9084611 -1960.2859 0 800900 -1960.2859 -1960.2859 4.635981 16.065068 -6.9658439 4.8087184 -1960.2859 0 801000 -1960.2859 -1960.2859 1.2875891 0.93777894 0.76317488 2.1618135 -1960.2859 0 801100 -1960.2859 -1960.2859 -0.038766278 -0.013520316 -0.066300103 -0.036478415 -1960.2859 0 801200 -1960.2859 -1960.2859 0.0011996114 0.00039808861 0.0019615869 0.0012391586 -1960.2859 0 801300 -1960.2859 -1960.2859 1.7154082e-07 3.4810325e-06 -1.9259871e-06 -1.0404229e-06 -1960.2859 0 801400 -1960.2859 -1960.2859 1.4933644e-07 3.3928623e-07 1.1875587e-07 -1.0032767e-08 -1960.2859 0 801477 -1960.2859 -1960.2859 -3.9572884e-07 -4.0786909e-07 -1.1272802e-07 -6.665894e-07 -1960.2859 0 Loop time of 3.24482 on 1 procs for 831 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 = -1960.27301708 -1960.28594563 -1960.28594563 Force two-norm initial, final = 6.61695 7.04611e-10 Force max component initial, final = 6.3321 5.80676e-10 Final line search alpha, max atom move = 1 5.80676e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4388 | 2.4388 | 2.4388 | 0.0 | 75.16 Neigh | 0.41912 | 0.41912 | 0.41912 | 0.0 | 12.92 Comm | 0.099793 | 0.099793 | 0.099793 | 0.0 | 3.08 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0088429 | 0.0088429 | 0.0088429 | 0.0 | 0.27 Other | | 0.278 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 801477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801477 -1960.0796 -1960.0796 1349.0248 -332.6247 122.99162 4256.7075 -1960.0796 0 801500 -1960.0836 -1960.0836 -15.961869 -83.568389 -36.85638 72.539161 -1960.0836 0 801600 -1960.0841 -1960.0841 25.207018 -7.1084841 31.140828 51.588709 -1960.0841 0 801700 -1960.0841 -1960.0841 2.9150787 2.8304038 8.8043554 -2.8895231 -1960.0841 0 801800 -1960.0841 -1960.0841 -0.33372765 -0.36765184 -0.48681127 -0.14671984 -1960.0841 0 801900 -1960.0841 -1960.0841 -0.0255937 -0.10305762 -0.041946755 0.068223279 -1960.0841 0 802000 -1960.0841 -1960.0841 0.0059219004 -0.0017419081 -0.076263002 0.095770611 -1960.0841 0 802060 -1960.0841 -1960.0841 0.016030776 0.039732463 0.06294861 -0.054588743 -1960.0841 0 Loop time of 2.09904 on 1 procs for 583 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 = -1960.07964291 -1960.08414758 -1960.08414758 Force two-norm initial, final = 3.87141 0.000137593 Force max component initial, final = 3.70871 5.485e-05 Final line search alpha, max atom move = 1 5.485e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5212 | 1.5212 | 1.5212 | 0.0 | 72.47 Neigh | 0.27354 | 0.27354 | 0.27354 | 0.0 | 13.03 Comm | 0.071645 | 0.071645 | 0.071645 | 0.0 | 3.41 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.03 Other | | 0.2318 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 802060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802060 -1960.0205 -1960.0205 389.76956 -123.78121 1.9472542 1291.1426 -1960.0205 0 802100 -1960.021 -1960.021 -49.469087 -53.812703 -63.652233 -30.942326 -1960.021 0 802200 -1960.021 -1960.021 -1.5813593 -1.313038 -0.80519549 -2.6258443 -1960.021 0 802300 -1960.021 -1960.021 0.83879555 1.2312306 2.7914734 -1.5063174 -1960.021 0 802400 -1960.021 -1960.021 -0.091875834 -0.14405912 -0.18505936 0.053490977 -1960.021 0 802500 -1960.021 -1960.021 -0.0071972082 -0.0046597009 -0.0079439818 -0.008987942 -1960.021 0 802600 -1960.021 -1960.021 -5.7601317e-07 -8.1042516e-06 6.1231206e-06 2.530915e-07 -1960.021 0 802700 -1960.021 -1960.021 -5.0635676e-07 -8.1693266e-07 -1.0217168e-06 3.1957922e-07 -1960.021 0 802769 -1960.021 -1960.021 3.5480896e-08 5.0683872e-08 5.2834529e-08 2.9242878e-09 -1960.021 0 Loop time of 2.81395 on 1 procs for 709 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 = -1960.02054629 -1960.02098357 -1960.02098357 Force two-norm initial, final = 1.17731 6.78645e-11 Force max component initial, final = 1.12504 4.6039e-11 Final line search alpha, max atom move = 1 4.6039e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1545 | 2.1545 | 2.1545 | 0.0 | 76.56 Neigh | 0.2142 | 0.2142 | 0.2142 | 0.0 | 7.61 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 4.41 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.03 Other | | 0.32 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 Neighbor list builds = 94 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 : 802769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802769 -1960.095 -1960.095 -377.65274 279.98752 19.050294 -1431.996 -1960.095 0 802800 -1960.0956 -1960.0956 -30.401725 -8.4234607 -55.73279 -27.048926 -1960.0956 0 802900 -1960.0956 -1960.0956 -0.57394449 -1.7833138 1.7461316 -1.6846512 -1960.0956 0 803000 -1960.0956 -1960.0956 -0.06771 -0.14632003 -0.18960729 0.13279731 -1960.0956 0 803100 -1960.0956 -1960.0956 -0.99749086 -0.2639417 -1.8259309 -0.90259997 -1960.0956 0 803200 -1960.0956 -1960.0956 0.2229972 -0.067280205 0.35794777 0.37832403 -1960.0956 0 803300 -1960.0956 -1960.0956 0.040143667 0.13255075 0.076237288 -0.08835704 -1960.0956 0 803400 -1960.0956 -1960.0956 0.0075356083 -0.0013562935 0.0020276411 0.021935477 -1960.0956 0 803500 -1960.0956 -1960.0956 0.0014761972 0.00019751746 0.0010510141 0.0031800601 -1960.0956 0 803600 -1960.0956 -1960.0956 -1.7654004e-07 3.5959795e-06 -4.3645229e-06 2.389233e-07 -1960.0956 0 803630 -1960.0956 -1960.0956 2.1526515e-06 3.1289002e-06 8.4960467e-07 2.4794498e-06 -1960.0956 0 Loop time of 3.04138 on 1 procs for 861 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 = -1960.0950384 -1960.09559977 -1960.09559977 Force two-norm initial, final = 1.32506 6.96139e-09 Force max component initial, final = 1.24782 2.72636e-09 Final line search alpha, max atom move = 1 2.72636e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.329 | 2.329 | 2.329 | 0.0 | 76.58 Neigh | 0.22584 | 0.22584 | 0.22584 | 0.0 | 7.43 Comm | 0.10415 | 0.10415 | 0.10415 | 0.0 | 3.42 Output | 0.020989 | 0.020989 | 0.020989 | 0.0 | 0.69 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.03 Other | | 0.3604 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 803630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803630 -1960.3028 -1960.3028 -1342.7098 376.76164 -119.67108 -4285.2198 -1960.3028 0 803700 -1960.3075 -1960.3075 60.688934 99.863598 7.4547871 74.748416 -1960.3075 0 803800 -1960.3076 -1960.3076 10.403757 38.61258 -13.8519 6.4505914 -1960.3076 0 803900 -1960.3076 -1960.3076 5.7792237 10.450861 11.580057 -4.6932464 -1960.3076 0 804000 -1960.3076 -1960.3076 -0.56450526 -0.51915529 -0.60423379 -0.57012671 -1960.3076 0 804100 -1960.3076 -1960.3076 0.11577997 0.12770601 0.09279922 0.12683468 -1960.3076 0 804200 -1960.3076 -1960.3076 0.03142445 0.03784145 0.065485719 -0.0090538193 -1960.3076 0 804300 -1960.3076 -1960.3076 0.0078281495 0.011052787 0.017913901 -0.0054822396 -1960.3076 0 804400 -1960.3076 -1960.3076 -8.8419957e-05 0.00011546941 -0.0003302026 -5.0526679e-05 -1960.3076 0 804500 -1960.3076 -1960.3076 3.0061088e-07 -2.6186314e-06 2.0129299e-06 1.5075341e-06 -1960.3076 0 804593 -1960.3076 -1960.3076 1.3300966e-07 1.9284927e-07 1.7233601e-07 3.3843702e-08 -1960.3076 0 Loop time of 3.76492 on 1 procs for 963 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 = -1960.30281321 -1960.30763932 -1960.30763932 Force two-norm initial, final = 3.89978 2.43752e-10 Force max component initial, final = 3.73395 1.68021e-10 Final line search alpha, max atom move = 1 1.68021e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8735 | 2.8735 | 2.8735 | 0.0 | 76.32 Neigh | 0.32649 | 0.32649 | 0.32649 | 0.0 | 8.67 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 3.40 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.03 Other | | 0.4357 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 804593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804593 -1960.6472 -1960.6472 -2132.8448 659.91147 -92.712783 -6965.733 -1960.6472 0 804600 -1960.656 -1960.656 61.855465 294.31466 -459.43964 350.69137 -1960.656 0 804700 -1960.6601 -1960.6601 186.80263 235.42475 -151.3638 476.34693 -1960.6601 0 804800 -1960.6603 -1960.6603 -3.7832143 2.8640529 0.93820544 -15.151901 -1960.6603 0 804900 -1960.6603 -1960.6603 -1.3208577 -3.4047652 -1.8832449 1.325437 -1960.6603 0 805000 -1960.6603 -1960.6603 -0.87800339 -1.3083775 -1.5677933 0.24216058 -1960.6603 0 805100 -1960.6603 -1960.6603 -0.05479998 -0.13357677 0.073996306 -0.10481948 -1960.6603 0 805200 -1960.6603 -1960.6603 -0.055342764 0.028854043 -0.044999723 -0.14988261 -1960.6603 0 805300 -1960.6603 -1960.6603 -0.0015164903 -0.0049597662 -9.1189246e-05 0.00050148466 -1960.6603 0 805400 -1960.6603 -1960.6603 2.8605713e-06 -9.0963336e-05 4.546197e-05 5.4083079e-05 -1960.6603 0 805478 -1960.6603 -1960.6603 5.1412684e-06 4.9574554e-06 6.5251481e-06 3.9412017e-06 -1960.6603 0 Loop time of 3.47269 on 1 procs for 885 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 = -1960.64723001 -1960.66026724 -1960.66026724 Force two-norm initial, final = 6.34314 7.95751e-09 Force max component initial, final = 6.06895 5.68418e-09 Final line search alpha, max atom move = 1 5.68418e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6049 | 2.6049 | 2.6049 | 0.0 | 75.01 Neigh | 0.38662 | 0.38662 | 0.38662 | 0.0 | 11.13 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 2.90 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.03 Other | | 0.3792 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59853 ave 59853 max 59853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59853 Ave neighs/atom = 515.974 Neighbor list builds = 198 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805478 -1961.1335 -1961.1335 -3010.9225 790.44638 -169.15721 -9654.0568 -1961.1335 0 805500 -1961.1564 -1961.1564 792.66605 819.68828 3309.9136 -1751.6038 -1961.1564 0 805600 -1961.1588 -1961.1588 -33.961378 -22.329223 -91.742295 12.187385 -1961.1588 0 805700 -1961.1589 -1961.1589 -1.927769 4.388906 -7.377606 -2.7946069 -1961.1589 0 805800 -1961.1589 -1961.1589 -2.0284847 -3.5039052 -0.66662637 -1.9149225 -1961.1589 0 805900 -1961.1589 -1961.1589 -0.75527156 0.074543883 -2.7629214 0.42256287 -1961.1589 0 806000 -1961.1589 -1961.1589 0.0084179157 -0.071530335 0.07864684 0.018137242 -1961.1589 0 806100 -1961.1589 -1961.1589 -0.0011016617 -0.00050946481 -9.0557083e-05 -0.0027049631 -1961.1589 0 806200 -1961.1589 -1961.1589 -6.137516e-07 4.8259099e-06 4.4440656e-06 -1.111123e-05 -1961.1589 0 806272 -1961.1589 -1961.1589 5.465918e-09 1.3337682e-07 1.1935027e-07 -2.3632933e-07 -1961.1589 0 Loop time of 2.61322 on 1 procs for 794 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 = -1961.13345876 -1961.15893728 -1961.15893728 Force two-norm initial, final = 8.78216 3.63922e-10 Force max component initial, final = 8.40969 2.05867e-10 Final line search alpha, max atom move = 1 2.05867e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8957 | 1.8957 | 1.8957 | 0.0 | 72.54 Neigh | 0.35491 | 0.35491 | 0.35491 | 0.0 | 13.58 Comm | 0.068542 | 0.068542 | 0.068542 | 0.0 | 2.62 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.03 Other | | 0.2931 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 Neighbor list builds = 176 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 : 806272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806272 -1961.7677 -1961.7677 -3814.6957 958.95802 -193.53034 -12209.515 -1961.7677 0 806300 -1961.8065 -1961.8065 -147.76288 -478.72505 122.65493 -87.218523 -1961.8065 0 806400 -1961.8097 -1961.8097 73.439908 65.016503 303.5478 -148.24458 -1961.8097 0 806500 -1961.8098 -1961.8098 -4.5567779 -1.4004639 2.8409424 -15.110812 -1961.8098 0 806600 -1961.8098 -1961.8098 1.8590475 0.19418765 2.120559 3.2623958 -1961.8098 0 806700 -1961.8098 -1961.8098 0.67638394 3.6471357 -6.9451031 5.3271192 -1961.8098 0 806800 -1961.8098 -1961.8098 0.12940115 0.13953615 0.064438848 0.18422845 -1961.8098 0 806900 -1961.8098 -1961.8098 0.01052709 0.0095132972 -0.034447665 0.056515637 -1961.8098 0 807000 -1961.8098 -1961.8098 0.00033135814 0.00035080583 0.0003002474 0.00034302118 -1961.8098 0 807050 -1961.8098 -1961.8098 5.1359428e-06 -4.8682901e-05 5.6125454e-05 7.9652748e-06 -1961.8098 0 Loop time of 2.73717 on 1 procs for 778 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 = -1961.76771975 -1961.80978665 -1961.80978665 Force two-norm initial, final = 11.11 8.77137e-08 Force max component initial, final = 10.6331 4.88649e-08 Final line search alpha, max atom move = 1 4.88649e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9861 | 1.9861 | 1.9861 | 0.0 | 72.56 Neigh | 0.40558 | 0.40558 | 0.40558 | 0.0 | 14.82 Comm | 0.055956 | 0.055956 | 0.055956 | 0.0 | 2.04 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.03 Other | | 0.2885 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 166 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 : 807050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807050 -1962.5577 -1962.5577 -4655.2365 1023.3364 -241.72043 -14747.325 -1962.5577 0 807100 -1962.6171 -1962.6171 -702.58344 -64.000383 -1555.502 -488.24796 -1962.6171 0 807200 -1962.6201 -1962.6201 -173.72964 -494.3968 -65.125327 38.333217 -1962.6201 0 807300 -1962.6202 -1962.6202 -9.4358084 -13.747845 -14.369193 -0.19038787 -1962.6202 0 807400 -1962.6202 -1962.6202 -15.322888 -19.452327 4.0939067 -30.610244 -1962.6202 0 807500 -1962.6202 -1962.6202 0.34574157 0.59354429 -0.36669601 0.81037642 -1962.6202 0 807600 -1962.6202 -1962.6202 -2.5468958 -3.3013229 -3.9356736 -0.40369082 -1962.6202 0 807700 -1962.6202 -1962.6202 -0.30151833 0.014656567 -0.7897713 -0.12944026 -1962.6202 0 807800 -1962.6202 -1962.6202 0.31637484 0.48199725 -0.63698294 1.1041102 -1962.6202 0 807900 -1962.6202 -1962.6202 0.0064510482 0.0066200562 0.0069783736 0.0057547147 -1962.6202 0 807961 -1962.6202 -1962.6202 -0.0019666921 -0.00095861491 -0.0018299869 -0.0031114744 -1962.6202 0 Loop time of 3.52008 on 1 procs for 911 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 = -1962.55769137 -1962.6202 -1962.6202 Force two-norm initial, final = 13.4154 3.29087e-06 Force max component initial, final = 12.8391 2.70888e-06 Final line search alpha, max atom move = 1 2.70888e-06 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4687 | 2.4687 | 2.4687 | 0.0 | 70.13 Neigh | 0.61635 | 0.61635 | 0.61635 | 0.0 | 17.51 Comm | 0.13628 | 0.13628 | 0.13628 | 0.0 | 3.87 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.03 Other | | 0.2975 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 242 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 : 807961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807961 -1963.5085 -1963.5085 -5518.52 958.57764 -247.03686 -17267.101 -1963.5085 0 808000 -1963.5898 -1963.5898 607.84214 517.75926 985.46714 320.30003 -1963.5898 0 808100 -1963.5953 -1963.5953 250.57181 649.64626 -111.79768 213.86686 -1963.5953 0 808200 -1963.5955 -1963.5955 11.851083 -4.0101045 18.1141 21.449253 -1963.5955 0 808300 -1963.5955 -1963.5955 -33.059967 20.057164 -0.8673522 -118.36971 -1963.5955 0 808400 -1963.5955 -1963.5955 0.73551155 1.8181193 -0.60562868 0.99404407 -1963.5955 0 808500 -1963.5955 -1963.5955 -0.081293579 -0.011641378 -0.53708145 0.30484209 -1963.5955 0 808600 -1963.5955 -1963.5955 -0.0070382143 -0.014739646 -0.0045465346 -0.0018284627 -1963.5955 0 808700 -1963.5955 -1963.5955 0.00016305353 0.00015242686 0.00020008112 0.00013665262 -1963.5955 0 808800 -1963.5955 -1963.5955 4.2678045e-06 3.9458124e-06 5.4923103e-06 3.3652907e-06 -1963.5955 0 808826 -1963.5955 -1963.5955 9.600777e-09 7.5289986e-09 1.7095634e-08 4.1776981e-09 -1963.5955 0 Loop time of 3.25096 on 1 procs for 865 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 = -1963.5084585 -1963.59554373 -1963.59554373 Force two-norm initial, final = 15.6946 1.29378e-10 Force max component initial, final = 15.0271 2.63568e-11 Final line search alpha, max atom move = 1 2.63568e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3832 | 2.3832 | 2.3832 | 0.0 | 73.31 Neigh | 0.50139 | 0.50139 | 0.50139 | 0.0 | 15.42 Comm | 0.11545 | 0.11545 | 0.11545 | 0.0 | 3.55 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.03 Other | | 0.2497 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 808826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808826 -1964.6229 -1964.6229 -6310.9965 762.34895 -174.48638 -19520.852 -1964.6229 0 808900 -1964.7345 -1964.7345 -160.56339 -106.51279 -155.23929 -219.93809 -1964.7345 0 809000 -1964.737 -1964.737 15.835366 11.792745 18.659271 17.054083 -1964.737 0 809100 -1964.737 -1964.737 -5.0633539 -5.733493 1.9348336 -11.391402 -1964.737 0 809200 -1964.7371 -1964.7371 0.87058352 0.60979856 0.85466396 1.147288 -1964.7371 0 809300 -1964.7371 -1964.7371 1.5460606 3.5361425 0.9333332 0.16870624 -1964.7371 0 809400 -1964.7371 -1964.7371 -0.49304831 -0.92986288 -0.29647502 -0.25280703 -1964.7371 0 809500 -1964.7371 -1964.7371 -0.0030047592 -0.0065883946 -0.0009712933 -0.0014545896 -1964.7371 0 809600 -1964.7371 -1964.7371 4.9293042e-06 -6.7712913e-05 0.00010382323 -2.1322401e-05 -1964.7371 0 809700 -1964.7371 -1964.7371 1.0496273e-07 9.9277291e-08 1.4458836e-07 7.1022543e-08 -1964.7371 0 809707 -1964.7371 -1964.7371 1.6038947e-09 -5.1882147e-09 -4.0469132e-09 1.4046812e-08 -1964.7371 0 Loop time of 3.75019 on 1 procs for 881 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 = -1964.6228508 -1964.73705325 -1964.73705325 Force two-norm initial, final = 17.7379 3.18331e-11 Force max component initial, final = 16.9809 1.22193e-11 Final line search alpha, max atom move = 1 1.22193e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6464 | 2.6464 | 2.6464 | 0.0 | 70.57 Neigh | 0.70098 | 0.70098 | 0.70098 | 0.0 | 18.69 Comm | 0.14409 | 0.14409 | 0.14409 | 0.0 | 3.84 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.03 Other | | 0.2575 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 210 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 : 809707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809707 -1965.8962 -1965.8962 -6954.5774 579.97445 -42.12129 -21401.585 -1965.8962 0 809800 -1966.0362 -1966.0362 -213.22187 -184.39863 -410.18014 -45.086838 -1966.0362 0 809900 -1966.037 -1966.037 -5.5624923 -33.158498 8.8647165 7.6063043 -1966.037 0 810000 -1966.0371 -1966.0371 45.004152 73.815748 118.7606 -57.563892 -1966.0371 0 810100 -1966.0371 -1966.0371 -7.9949291 -25.126731 2.086659 -0.94471568 -1966.0371 0 810200 -1966.0371 -1966.0371 0.85460402 0.73954167 0.47402438 1.350246 -1966.0371 0 810300 -1966.0371 -1966.0371 0.82911622 0.36943333 1.0677267 1.0501886 -1966.0371 0 810400 -1966.0371 -1966.0371 0.11784879 0.18763432 0.36743036 -0.20151831 -1966.0371 0 810500 -1966.0371 -1966.0371 0.037285694 0.02040105 0.065086949 0.026369084 -1966.0371 0 810600 -1966.0371 -1966.0371 -0.020889186 -0.01064975 -0.0047269331 -0.047290873 -1966.0371 0 810700 -1966.0371 -1966.0371 1.6759837e-06 3.7805421e-05 4.8438675e-05 -8.1216145e-05 -1966.0371 0 810764 -1966.0371 -1966.0371 -1.0897982e-07 -5.437298e-08 -2.5409738e-07 -1.8469114e-08 -1966.0371 0 Loop time of 4.24811 on 1 procs for 1057 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 = -1965.89619037 -1966.03707803 -1966.03707803 Force two-norm initial, final = 19.4527 2.90995e-10 Force max component initial, final = 18.6073 2.20813e-10 Final line search alpha, max atom move = 1 2.20813e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9371 | 2.9371 | 2.9371 | 0.0 | 69.14 Neigh | 0.66997 | 0.66997 | 0.66997 | 0.0 | 15.77 Comm | 0.1801 | 0.1801 | 0.1801 | 0.0 | 4.24 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.03 Other | | 0.4595 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 810764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810764 -1967.3029 -1967.3029 -7553.8796 112.97756 121.96861 -22896.585 -1967.3029 0 810800 -1967.4541 -1967.4541 680.60105 -1151.9304 1026.5958 2167.1378 -1967.4541 0 810900 -1967.4653 -1967.4653 -184.38105 122.24507 -464.74752 -210.64069 -1967.4653 0 811000 -1967.4654 -1967.4654 19.130827 32.203678 -10.729905 35.918707 -1967.4654 0 811100 -1967.4654 -1967.4654 -1.9285777 -0.16133807 -2.11099 -3.5134052 -1967.4654 0 811200 -1967.4654 -1967.4654 2.2424116 -0.38224062 3.6565115 3.4529638 -1967.4654 0 811300 -1967.4654 -1967.4654 0.32663157 0.32910378 0.18828653 0.46250439 -1967.4654 0 811400 -1967.4654 -1967.4654 0.097195574 -0.071908195 0.33446809 0.029026823 -1967.4654 0 811500 -1967.4654 -1967.4654 0.019626036 0.30859207 0.21894184 -0.4686558 -1967.4654 0 811600 -1967.4654 -1967.4654 -0.01130293 -0.00032623421 -0.014357316 -0.019225239 -1967.4654 0 811700 -1967.4654 -1967.4654 -0.016777039 -0.010633974 -0.0097308662 -0.029966278 -1967.4654 0 811776 -1967.4654 -1967.4654 -0.00017387648 -0.00030700567 -0.00030240292 8.7779149e-05 -1967.4654 0 Loop time of 3.82105 on 1 procs for 1012 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.30288607 -1967.46537214 -1967.46537214 Force two-norm initial, final = 20.8057 6.32024e-07 Force max component initial, final = 19.896 2.66589e-07 Final line search alpha, max atom move = 1 2.66589e-07 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8274 | 2.8274 | 2.8274 | 0.0 | 74.00 Neigh | 0.55085 | 0.55085 | 0.55085 | 0.0 | 14.42 Comm | 0.13772 | 0.13772 | 0.13772 | 0.0 | 3.60 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.03 Other | | 0.3036 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 811776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811776 -1968.7861 -1968.7861 -7800.4238 -655.42974 314.23216 -23060.074 -1968.7861 0 811800 -1968.9345 -1968.9345 -125.22665 1025.419 -1160.508 -240.59101 -1968.9345 0 811900 -1968.9558 -1968.9558 183.61383 477.84013 -157.18612 230.18747 -1968.9558 0 812000 -1968.9559 -1968.9559 -9.8515929 -0.875523 -12.032342 -16.646914 -1968.9559 0 812100 -1968.9559 -1968.9559 6.9514658 3.7157616 14.284663 2.8539724 -1968.9559 0 812200 -1968.9559 -1968.9559 -15.531894 -12.163489 -22.800757 -11.631436 -1968.9559 0 812300 -1968.9559 -1968.9559 -1.0889502 -3.2023113 0.096528814 -0.16106811 -1968.9559 0 812400 -1968.9559 -1968.9559 -0.51394898 -1.2530267 -0.47557348 0.18675322 -1968.9559 0 812500 -1968.9559 -1968.9559 -1.6515087 -1.2792408 -1.6461133 -2.0291719 -1968.9559 0 812600 -1968.9559 -1968.9559 -0.059616773 0.059187718 -0.076371586 -0.16166645 -1968.9559 0 812700 -1968.9559 -1968.9559 -0.2129899 -0.14049284 -0.10157536 -0.39690148 -1968.9559 0 812739 -1968.9559 -1968.9559 0.042022617 0.18684308 -0.058634009 -0.0021412186 -1968.9559 0 Loop time of 3.75896 on 1 procs for 963 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 = -1968.78612409 -1968.95592955 -1968.95592955 Force two-norm initial, final = 20.9914 0.000185072 Force max component initial, final = 20.0266 0.000162152 Final line search alpha, max atom move = 1 0.000162152 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8861 | 2.8861 | 2.8861 | 0.0 | 76.78 Neigh | 0.52295 | 0.52295 | 0.52295 | 0.0 | 13.91 Comm | 0.081471 | 0.081471 | 0.081471 | 0.0 | 2.17 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.03 Other | | 0.2671 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 812739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812739 -1970.2415 -1970.2415 -7595.9295 -1649.0852 740.26034 -21878.964 -1970.2415 0 812800 -1970.3897 -1970.3897 -1095.6456 -1462.2167 -1001.1545 -823.56545 -1970.3897 0 812900 -1970.3956 -1970.3956 4.6738966 -49.716841 23.281046 40.457485 -1970.3956 0 813000 -1970.3956 -1970.3956 -44.969389 -130.67224 -22.139148 17.903219 -1970.3956 0 813100 -1970.3956 -1970.3956 -11.815871 -16.125651 -18.949717 -0.37224707 -1970.3956 0 813200 -1970.3956 -1970.3956 -1.5758767 -0.59833894 -7.0365908 2.9072995 -1970.3956 0 813300 -1970.3956 -1970.3956 -2.4412208 0.28014325 -1.8403564 -5.7634493 -1970.3956 0 813400 -1970.3956 -1970.3956 0.36892301 0.069982851 0.46508646 0.57169971 -1970.3956 0 813500 -1970.3956 -1970.3956 0.0059721406 0.018141851 0.020525306 -0.020750735 -1970.3956 0 813600 -1970.3956 -1970.3956 0.00087100071 0.0016803663 -0.0051743088 0.0061069446 -1970.3956 0 813700 -1970.3956 -1970.3956 0.00063593027 -0.0010751883 0.0092814086 -0.0062984296 -1970.3956 0 813800 -1970.3956 -1970.3956 0.00066514382 0.00060879898 0.00065720619 0.00072942629 -1970.3956 0 813900 -1970.3956 -1970.3956 -3.5349071e-07 -1.2151297e-06 -6.4859439e-07 8.0325198e-07 -1970.3956 0 813999 -1970.3956 -1970.3956 6.4811553e-08 8.025703e-08 6.1048335e-08 5.3129294e-08 -1970.3956 0 Loop time of 4.66278 on 1 procs for 1260 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 = -1970.24151843 -1970.39563789 -1970.39563789 Force two-norm initial, final = 19.9802 1.05292e-10 Force max component initial, final = 18.99 6.96152e-11 Final line search alpha, max atom move = 1 6.96152e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4241 | 3.4241 | 3.4241 | 0.0 | 73.43 Neigh | 0.62919 | 0.62919 | 0.62919 | 0.0 | 13.49 Comm | 0.18237 | 0.18237 | 0.18237 | 0.0 | 3.91 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.03 Other | | 0.4254 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 813999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813999 -1971.5108 -1971.5108 -6465.257 -2627.8288 1569.9751 -18337.917 -1971.5108 0 814000 -1971.5155 -1971.5155 3052.3786 3579.0877 4992.5381 585.51 -1971.5155 0 814100 -1971.619 -1971.619 109.15719 178.80387 500.30778 -351.64008 -1971.619 0 814200 -1971.6196 -1971.6196 -2.1568718 -62.346179 66.162321 -10.286757 -1971.6196 0 814300 -1971.6197 -1971.6197 1.8474938 1.7627617 1.4864518 2.2932679 -1971.6197 0 814400 -1971.6197 -1971.6197 -13.185369 -13.374697 -13.737183 -12.444228 -1971.6197 0 814500 -1971.6197 -1971.6197 -0.18673165 -0.10414579 -0.61808647 0.1620373 -1971.6197 0 814589 -1971.6197 -1971.6197 -0.0028006289 -0.0081055048 -0.024852206 0.024555824 -1971.6197 0 Loop time of 2.50697 on 1 procs for 590 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 = -1971.51080697 -1971.61965964 -1971.61965964 Force two-norm initial, final = 16.926 4.31698e-05 Force max component initial, final = 15.908 2.15489e-05 Final line search alpha, max atom move = 1 2.15489e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5445 | 1.5445 | 1.5445 | 0.0 | 61.61 Neigh | 0.63554 | 0.63554 | 0.63554 | 0.0 | 25.35 Comm | 0.08241 | 0.08241 | 0.08241 | 0.0 | 3.29 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.03 Other | | 0.2437 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 Neighbor list builds = 232 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 : 814589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814589 -1972.3944 -1972.3944 -4466.412 -3589.1795 2591.7623 -12401.819 -1972.3944 0 814600 -1972.4343 -1972.4343 1215.4903 2020.9246 -2204.6671 3830.2135 -1972.4343 0 814700 -1972.4433 -1972.4433 114.72856 260.51166 224.47841 -140.8044 -1972.4433 0 814800 -1972.4436 -1972.4436 3.4484014 -3.1282288 11.561817 1.9116161 -1972.4436 0 814900 -1972.4436 -1972.4436 -60.940784 -118.68507 -30.072959 -34.064318 -1972.4436 0 815000 -1972.4436 -1972.4436 -8.5453655 -13.983415 -5.125098 -6.5275832 -1972.4436 0 815100 -1972.4436 -1972.4436 0.27327322 0.095434369 -3.4102939 4.1346792 -1972.4436 0 815200 -1972.4436 -1972.4436 -0.065353713 0.24244646 -0.62708316 0.18857556 -1972.4436 0 815300 -1972.4436 -1972.4436 0.22765549 0.3264065 0.30875779 0.047802159 -1972.4436 0 815400 -1972.4436 -1972.4436 -0.0024492507 -0.001218865 -0.00083452535 -0.0052943617 -1972.4436 0 815500 -1972.4436 -1972.4436 0.00069710285 0.0012788976 0.0012154254 -0.00040301454 -1972.4436 0 815600 -1972.4436 -1972.4436 -0.00016588226 -0.00030081352 -0.00033988657 0.00014305331 -1972.4436 0 815700 -1972.4436 -1972.4436 5.0665499e-05 5.2791842e-05 5.0923788e-05 4.8280867e-05 -1972.4436 0 815780 -1972.4436 -1972.4436 4.6367643e-07 9.6586909e-07 5.5961529e-08 3.6919868e-07 -1972.4436 0 Loop time of 4.53785 on 1 procs for 1191 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 = -1972.39443255 -1972.44358734 -1972.44358734 Force two-norm initial, final = 11.9488 9.42492e-10 Force max component initial, final = 10.7539 8.37333e-10 Final line search alpha, max atom move = 1 8.37333e-10 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3905 | 3.3905 | 3.3905 | 0.0 | 74.72 Neigh | 0.51349 | 0.51349 | 0.51349 | 0.0 | 11.32 Comm | 0.18413 | 0.18413 | 0.18413 | 0.0 | 4.06 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.01 Modify | 0.015586 | 0.015586 | 0.015586 | 0.0 | 0.34 Other | | 0.4338 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 Neighbor list builds = 221 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 : 815780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815780 -1972.7435 -1972.7435 -1779.291 -4410.3077 3731.1273 -4658.6927 -1972.7435 0 815800 -1972.7498 -1972.7498 210.89815 399.05938 313.90935 -80.274295 -1972.7498 0 815900 -1972.7507 -1972.7507 -45.752276 -32.787182 -15.178572 -89.291073 -1972.7507 0 816000 -1972.7507 -1972.7507 -0.89365514 8.1661525 -7.7571695 -3.0899484 -1972.7507 0 816100 -1972.7507 -1972.7507 0.21778639 0.097531997 0.64435824 -0.088531071 -1972.7507 0 816200 -1972.7507 -1972.7507 -0.10627402 -0.090419287 -0.92992637 0.7015236 -1972.7507 0 816300 -1972.7507 -1972.7507 0.043256864 0.058935196 -0.14260093 0.21343632 -1972.7507 0 816400 -1972.7507 -1972.7507 0.054446074 0.16176799 0.09750912 -0.095938893 -1972.7507 0 816500 -1972.7507 -1972.7507 0.0004891569 0.00075422167 0.0014293133 -0.00071606424 -1972.7507 0 816600 -1972.7507 -1972.7507 1.0055116e-05 -1.1456599e-05 0.00010195181 -6.0329862e-05 -1972.7507 0 816700 -1972.7507 -1972.7507 7.7925051e-08 1.8348961e-07 1.0500912e-07 -5.4723573e-08 -1972.7507 0 816800 -1972.7507 -1972.7507 2.7652165e-08 6.1626071e-08 1.3420503e-09 1.9988375e-08 -1972.7507 0 816869 -1972.7507 -1972.7507 -6.6646535e-08 -3.1737986e-08 -2.4182381e-09 -1.6578338e-07 -1972.7507 0 Loop time of 3.86954 on 1 procs for 1089 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 = -1972.74354594 -1972.75071876 -1972.75071876 Force two-norm initial, final = 6.56911 1.61665e-10 Force max component initial, final = 4.03854 1.43718e-10 Final line search alpha, max atom move = 1 1.43718e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0615 | 3.0615 | 3.0615 | 0.0 | 79.12 Neigh | 0.25081 | 0.25081 | 0.25081 | 0.0 | 6.48 Comm | 0.097784 | 0.097784 | 0.097784 | 0.0 | 2.53 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.03 Other | | 0.4578 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60258 ave 60258 max 60258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60258 Ave neighs/atom = 519.466 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 : 816869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816869 -1972.5538 -1972.5538 947.25484 -4789.7505 4566.5311 3064.9839 -1972.5538 0 816900 -1972.5574 -1972.5574 -24.48887 18.378908 -10.808451 -81.037067 -1972.5574 0 817000 -1972.5576 -1972.5576 15.149471 37.154033 -8.1197318 16.414111 -1972.5576 0 817100 -1972.5577 -1972.5577 5.2058996 9.9716967 4.9727076 0.67329452 -1972.5577 0 817200 -1972.5577 -1972.5577 1.3541926 7.4724154 0.37374794 -3.7835854 -1972.5577 0 817300 -1972.5577 -1972.5577 -0.24278266 -0.20492193 -0.16826005 -0.355166 -1972.5577 0 817400 -1972.5577 -1972.5577 -0.086941623 -0.17990143 -0.060649979 -0.020273465 -1972.5577 0 817500 -1972.5577 -1972.5577 -0.13684398 -0.21586138 -0.049713343 -0.14495723 -1972.5577 0 817600 -1972.5577 -1972.5577 0.13544129 -0.58831276 0.87421901 0.12041762 -1972.5577 0 817700 -1972.5577 -1972.5577 0.010474392 0.012000174 0.014104997 0.0053180066 -1972.5577 0 817800 -1972.5577 -1972.5577 0.00013917795 0.00058987499 0.00048657725 -0.00065891838 -1972.5577 0 817900 -1972.5577 -1972.5577 8.4820404e-07 5.7258684e-06 -7.5913514e-06 4.4100952e-06 -1972.5577 0 817961 -1972.5577 -1972.5577 -9.5821746e-08 3.0729301e-07 -4.8939853e-07 -1.0535972e-07 -1972.5577 0 Loop time of 3.95943 on 1 procs for 1092 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 = -1972.55380171 -1972.55765134 -1972.55765134 Force two-norm initial, final = 6.38976 1.15903e-09 Force max component initial, final = 4.15172 4.24151e-10 Final line search alpha, max atom move = 1 4.24151e-10 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1956 | 3.1956 | 3.1956 | 0.0 | 80.71 Neigh | 0.28903 | 0.28903 | 0.28903 | 0.0 | 7.30 Comm | 0.12412 | 0.12412 | 0.12412 | 0.0 | 3.13 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0052736 | 0.0052736 | 0.0052736 | 0.0 | 0.13 Other | | 0.3451 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 126 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 : 817961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817961 -1971.9708 -1971.9708 3281.8736 -4504.6386 4933.8031 9416.4562 -1971.9708 0 818000 -1971.995 -1971.995 225.79522 -150.62572 151.06497 676.94641 -1971.995 0 818100 -1971.9965 -1971.9965 1.7293854 3.9911002 10.454897 -9.2578407 -1971.9965 0 818200 -1971.9966 -1971.9966 19.557579 11.617426 34.34876 12.706549 -1971.9966 0 818300 -1971.9966 -1971.9966 0.030391534 1.8453987 -3.9217569 2.1675328 -1971.9966 0 818400 -1971.9966 -1971.9966 0.027878323 0.10251747 0.05633942 -0.075221924 -1971.9966 0 818500 -1971.9966 -1971.9966 0.0067107298 0.019133964 0.0014422168 -0.00044399156 -1971.9966 0 818600 -1971.9966 -1971.9966 0.0008530928 0.004033528 -0.00031434306 -0.0011599066 -1971.9966 0 818661 -1971.9966 -1971.9966 -1.275931e-05 5.8227612e-06 -8.5263069e-05 4.1162378e-05 -1971.9966 0 Loop time of 2.69379 on 1 procs for 700 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 = -1971.97084121 -1971.99656524 -1971.99656524 Force two-norm initial, final = 10.3649 8.27489e-08 Force max component initial, final = 8.16255 7.3911e-08 Final line search alpha, max atom move = 1 7.3911e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9313 | 1.9313 | 1.9313 | 0.0 | 71.69 Neigh | 0.36833 | 0.36833 | 0.36833 | 0.0 | 13.67 Comm | 0.16605 | 0.16605 | 0.16605 | 0.0 | 6.16 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.03 Other | | 0.2271 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 167 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 : 818661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818661 -1971.1958 -1971.1958 4613.3456 -4015.7809 4794.4995 13061.318 -1971.1958 0 818700 -1971.239 -1971.239 -1113.895 -1654.5084 -2227.2883 540.11179 -1971.239 0 818800 -1971.2418 -1971.2418 -59.629626 24.56913 -248.57759 45.119579 -1971.2418 0 818900 -1971.2419 -1971.2419 3.3372922 -21.343141 23.223896 8.1311217 -1971.2419 0 819000 -1971.2419 -1971.2419 25.121548 12.115605 28.186616 35.062421 -1971.2419 0 819100 -1971.2419 -1971.2419 -3.3284145 -6.1459024 -1.9543327 -1.8850083 -1971.2419 0 819200 -1971.2419 -1971.2419 -0.046323479 -0.39904811 0.84262624 -0.58254857 -1971.2419 0 819300 -1971.2419 -1971.2419 -0.32680822 -0.51055563 -0.11868598 -0.35118306 -1971.2419 0 819400 -1971.2419 -1971.2419 -0.00042845866 0.001669162 -0.00043642633 -0.0025181117 -1971.2419 0 819443 -1971.2419 -1971.2419 0.0006982951 0.0013600498 0.0010819005 -0.00034706503 -1971.2419 0 Loop time of 3.10119 on 1 procs for 782 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 = -1971.19580148 -1971.24191403 -1971.24191403 Force two-norm initial, final = 13.0809 1.82684e-06 Force max component initial, final = 11.3241 1.17969e-06 Final line search alpha, max atom move = 1 1.17969e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3289 | 2.3289 | 2.3289 | 0.0 | 75.10 Neigh | 0.47872 | 0.47872 | 0.47872 | 0.0 | 15.44 Comm | 0.10255 | 0.10255 | 0.10255 | 0.0 | 3.31 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.03 Other | | 0.1899 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 Neighbor list builds = 213 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 : 819443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819443 -1970.3893 -1970.3893 4947.3894 -3453.8314 4367.0718 13928.928 -1970.3893 0 819500 -1970.4394 -1970.4394 239.28944 -145.72735 347.56163 516.03403 -1970.4394 0 819600 -1970.4412 -1970.4412 54.782685 81.770549 10.520245 72.057262 -1970.4412 0 819700 -1970.4412 -1970.4412 14.71945 32.286876 3.9444966 7.9269772 -1970.4412 0 819800 -1970.4412 -1970.4412 -0.76909401 -0.010280859 -2.7697199 0.47271874 -1970.4412 0 819900 -1970.4412 -1970.4412 -0.16953919 -0.42006606 -0.22169735 0.13314583 -1970.4412 0 820000 -1970.4412 -1970.4412 -0.06174838 0.10696646 -0.11806877 -0.17414284 -1970.4412 0 820100 -1970.4412 -1970.4412 0.091446975 -0.055307919 -0.17959935 0.50924819 -1970.4412 0 820200 -1970.4412 -1970.4412 -0.08907516 -0.10495652 -0.00035651691 -0.16191245 -1970.4412 0 820300 -1970.4412 -1970.4412 -0.0076281787 -0.0096512802 -0.012555476 -0.00067778035 -1970.4412 0 820400 -1970.4412 -1970.4412 -0.00029142853 -0.00034455038 0.00014357182 -0.00067330703 -1970.4412 0 820500 -1970.4412 -1970.4412 -6.5798083e-05 -6.3487827e-05 -6.9381132e-05 -6.452529e-05 -1970.4412 0 820600 -1970.4412 -1970.4412 -8.1784461e-08 1.4938837e-07 -1.7408819e-07 -2.2065357e-07 -1970.4412 0 820700 -1970.4412 -1970.4412 9.2610241e-08 1.7977384e-07 8.684525e-09 8.9372361e-08 -1970.4412 0 820705 -1970.4412 -1970.4412 -6.0014088e-08 -2.4436425e-07 7.63375e-08 -1.2015515e-08 -1970.4412 0 Loop time of 4.57201 on 1 procs for 1262 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 = -1970.38928439 -1970.44118745 -1970.44118745 Force two-norm initial, final = 13.5855 2.32639e-10 Force max component initial, final = 12.0795 2.12009e-10 Final line search alpha, max atom move = 1 2.12009e-10 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5936 | 3.5936 | 3.5936 | 0.0 | 78.60 Neigh | 0.41461 | 0.41461 | 0.41461 | 0.0 | 9.07 Comm | 0.15271 | 0.15271 | 0.15271 | 0.0 | 3.34 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.017174 | 0.017174 | 0.017174 | 0.0 | 0.38 Other | | 0.3936 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60162 ave 60162 max 60162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60162 Ave neighs/atom = 518.638 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 : 820705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820705 -1969.6489 -1969.6489 4615.9546 -2878.602 3695.0798 13031.386 -1969.6489 0 820800 -1969.6938 -1969.6938 -81.513532 -228.42996 204.73332 -220.84396 -1969.6938 0 820900 -1969.6941 -1969.6941 -9.2650103 -22.264941 7.3785774 -12.908667 -1969.6941 0 821000 -1969.6941 -1969.6941 1.4358237 -0.10948553 5.8843102 -1.4673535 -1969.6941 0 821100 -1969.6941 -1969.6941 0.62435658 1.5183251 0.083781027 0.27096361 -1969.6941 0 821200 -1969.6941 -1969.6941 -0.017447714 -0.045173547 -0.036223387 0.029053794 -1969.6941 0 821300 -1969.6941 -1969.6941 -0.0048710325 -0.0068834699 -0.0025199195 -0.005209708 -1969.6941 0 821400 -1969.6941 -1969.6941 -3.6031459e-06 -2.8246842e-06 -1.6082169e-05 8.0974158e-06 -1969.6941 0 821405 -1969.6941 -1969.6941 4.1154834e-05 -1.5362833e-05 -4.9116398e-05 0.00018794373 -1969.6941 0 Loop time of 2.74363 on 1 procs for 700 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 = -1969.6489195 -1969.69414715 -1969.69414715 Force two-norm initial, final = 12.5555 1.69608e-07 Force max component initial, final = 11.3044 1.63029e-07 Final line search alpha, max atom move = 1 1.63029e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9895 | 1.9895 | 1.9895 | 0.0 | 72.51 Neigh | 0.40348 | 0.40348 | 0.40348 | 0.0 | 14.71 Comm | 0.08691 | 0.08691 | 0.08691 | 0.0 | 3.17 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.2627 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 821405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821405 -1969.026 -1969.026 3914.5916 -2296.2746 2929.4417 11110.608 -1969.026 0 821500 -1969.0583 -1969.0583 48.177815 -8.518207 70.479647 82.572005 -1969.0583 0 821600 -1969.0588 -1969.0588 5.7517468 6.3502675 7.7317438 3.173229 -1969.0588 0 821700 -1969.0588 -1969.0588 -0.61328266 8.3946703 -3.0478504 -7.1866679 -1969.0588 0 821800 -1969.0588 -1969.0588 1.0988475 0.96537518 0.85923782 1.4719294 -1969.0588 0 821900 -1969.0588 -1969.0588 3.1307283 8.39846 1.8482738 -0.85454882 -1969.0588 0 822000 -1969.0588 -1969.0588 -0.0012901804 -0.0068829155 -0.00098526883 0.003997643 -1969.0588 0 822100 -1969.0588 -1969.0588 -0.00040757389 -0.00057578412 -0.00032342308 -0.00032351448 -1969.0588 0 822198 -1969.0588 -1969.0588 -1.2511263e-06 -3.4458646e-08 -2.038532e-06 -1.6803882e-06 -1969.0588 0 Loop time of 3.12766 on 1 procs for 793 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 = -1969.02598555 -1969.05879719 -1969.05879719 Force two-norm initial, final = 10.6266 2.30327e-09 Force max component initial, final = 9.64077 1.7692e-09 Final line search alpha, max atom move = 1 1.7692e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1605 | 2.1605 | 2.1605 | 0.0 | 69.08 Neigh | 0.4863 | 0.4863 | 0.4863 | 0.0 | 15.55 Comm | 0.14401 | 0.14401 | 0.14401 | 0.0 | 4.60 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.03 Other | | 0.3357 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 822198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822198 -1968.549 -1968.549 3144.6288 -1522.3973 2256.354 8699.9296 -1968.549 0 822200 -1968.5504 -1968.5504 218.36475 1587.8941 729.07601 -1661.8759 -1968.5504 0 822300 -1968.5688 -1968.5688 -20.68464 -15.997781 -14.694246 -31.361893 -1968.5688 0 822400 -1968.5688 -1968.5688 -3.7445171 -6.5544178 1.7155426 -6.3946761 -1968.5688 0 822500 -1968.5688 -1968.5688 -0.45493974 -0.46942977 -0.79141537 -0.10397409 -1968.5688 0 822600 -1968.5688 -1968.5688 -2.3533928 -0.26785011 -2.4070984 -4.3852298 -1968.5688 0 822700 -1968.5688 -1968.5688 -0.11019935 0.1072899 -0.065452637 -0.37243532 -1968.5688 0 822713 -1968.5688 -1968.5688 0.020222872 -0.10476812 -0.0083603177 0.17379705 -1968.5688 0 Loop time of 2.05686 on 1 procs for 515 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 = -1968.5489501 -1968.56884078 -1968.56884078 Force two-norm initial, final = 8.26096 0.000289393 Force max component initial, final = 7.55079 0.000150838 Final line search alpha, max atom move = 1 0.000150838 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4392 | 1.4392 | 1.4392 | 0.0 | 69.97 Neigh | 0.33433 | 0.33433 | 0.33433 | 0.0 | 16.25 Comm | 0.091296 | 0.091296 | 0.091296 | 0.0 | 4.44 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.03 Other | | 0.1913 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 822713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822713 -1968.2306 -1968.2306 1961.8188 -1214.5773 1382.5448 5717.489 -1968.2306 0 822800 -1968.2394 -1968.2394 -47.345041 -46.695305 -11.291483 -84.048334 -1968.2394 0 822900 -1968.2395 -1968.2395 -3.5456491 1.679175 -3.0703078 -9.2458145 -1968.2395 0 823000 -1968.2395 -1968.2395 0.063004909 -1.8292341 -0.30091592 2.3191648 -1968.2395 0 823100 -1968.2395 -1968.2395 -0.46248847 1.1219979 -0.98772394 -1.5217393 -1968.2395 0 823200 -1968.2395 -1968.2395 0.16589366 0.50304983 0.83906263 -0.8444315 -1968.2395 0 823300 -1968.2395 -1968.2395 0.26724758 0.53851021 -0.52043003 0.78366256 -1968.2395 0 823400 -1968.2395 -1968.2395 0.062506414 0.19013719 0.034962478 -0.03758043 -1968.2395 0 823500 -1968.2395 -1968.2395 0.0011200161 0.0012494305 0.001164134 0.00094648381 -1968.2395 0 823600 -1968.2395 -1968.2395 6.2004425e-05 0.00016555288 -3.4372977e-05 5.4833367e-05 -1968.2395 0 823682 -1968.2395 -1968.2395 2.2619814e-07 -1.4340965e-06 2.4095273e-06 -2.9683637e-07 -1968.2395 0 Loop time of 3.57237 on 1 procs for 969 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 = -1968.23064139 -1968.23950665 -1968.23950665 Force two-norm initial, final = 5.44765 2.71026e-09 Force max component initial, final = 4.96325 2.0919e-09 Final line search alpha, max atom move = 1 2.0919e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7746 | 2.7746 | 2.7746 | 0.0 | 77.67 Neigh | 0.32965 | 0.32965 | 0.32965 | 0.0 | 9.23 Comm | 0.13475 | 0.13475 | 0.13475 | 0.0 | 3.77 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.03 Other | | 0.332 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 823682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823682 -1968.0767 -1968.0767 1000.8867 -497.57651 676.73865 2823.4981 -1968.0767 0 823700 -1968.0786 -1968.0786 -16.991907 -66.238585 449.69625 -434.43339 -1968.0786 0 823800 -1968.0789 -1968.0789 1.094414 9.1931718 -1.6513289 -4.2586008 -1968.0789 0 823900 -1968.0789 -1968.0789 -0.55553365 -1.0613297 -0.32211602 -0.28315527 -1968.0789 0 824000 -1968.0789 -1968.0789 -0.14081248 -0.12857575 -0.25613895 -0.03772275 -1968.0789 0 824100 -1968.0789 -1968.0789 -0.00093748241 -0.0099638426 -0.012848377 0.019999772 -1968.0789 0 824200 -1968.0789 -1968.0789 -0.00028205047 -0.00026285131 -0.00036750749 -0.00021579261 -1968.0789 0 824205 -1968.0789 -1968.0789 4.2552457e-06 4.1578343e-05 -9.530134e-06 -1.9282472e-05 -1968.0789 0 Loop time of 2.06718 on 1 procs for 523 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 = -1968.07672962 -1968.07889918 -1968.07889918 Force two-norm initial, final = 2.67135 4.78993e-08 Force max component initial, final = 2.45133 3.61006e-08 Final line search alpha, max atom move = 1 3.61006e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4352 | 1.4352 | 1.4352 | 0.0 | 69.43 Neigh | 0.33247 | 0.33247 | 0.33247 | 0.0 | 16.08 Comm | 0.039798 | 0.039798 | 0.039798 | 0.0 | 1.93 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.03 Other | | 0.2589 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 824205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824205 -1968.0881 -1968.0881 -46.643521 24.647532 -28.644535 -135.93356 -1968.0881 0 824300 -1968.0881 -1968.0881 -0.78849843 -0.75186982 1.0387173 -2.6523428 -1968.0881 0 824400 -1968.0881 -1968.0881 -0.020992576 0.00028124633 0.0081360105 -0.071394984 -1968.0881 0 824500 -1968.0881 -1968.0881 0.0041559777 -0.0095422274 0.024687981 -0.0026778207 -1968.0881 0 824600 -1968.0881 -1968.0881 2.140706e-06 4.6138727e-05 -6.6998235e-05 2.7281627e-05 -1968.0881 0 824700 -1968.0881 -1968.0881 3.9369164e-08 5.2051543e-10 -7.4898779e-09 1.2507685e-07 -1968.0881 0 824721 -1968.0881 -1968.0881 -3.1015691e-08 -1.7846391e-08 -3.252718e-08 -4.2673501e-08 -1968.0881 0 Loop time of 1.7382 on 1 procs for 516 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 = -1968.08809474 -1968.08809931 -1968.08809931 Force two-norm initial, final = 0.127115 5.6889e-11 Force max component initial, final = 0.118024 3.70511e-11 Final line search alpha, max atom move = 1 3.70511e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3766 | 1.3766 | 1.3766 | 0.0 | 79.20 Neigh | 0.052487 | 0.052487 | 0.052487 | 0.0 | 3.02 Comm | 0.073977 | 0.073977 | 0.073977 | 0.0 | 4.26 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.03 Other | | 0.2344 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824721 -1968.2655 -1968.2655 -1051.8596 579.15945 -679.63159 -3055.1067 -1968.2655 0 824800 -1968.268 -1968.268 -142.11235 -31.172622 -139.8492 -255.31522 -1968.268 0 824900 -1968.268 -1968.268 1.9597596 9.7249694 -5.9768949 2.1312043 -1968.268 0 825000 -1968.268 -1968.268 -0.4647912 -0.28614044 -0.19244123 -0.91579191 -1968.268 0 825100 -1968.268 -1968.268 -0.14078346 -0.41159525 0.030971406 -0.04172655 -1968.268 0 825200 -1968.268 -1968.268 0.022707683 0.042620919 0.010665104 0.014837025 -1968.268 0 825300 -1968.268 -1968.268 2.8863734e-05 5.1216087e-05 1.7627738e-07 3.5198837e-05 -1968.268 0 825400 -1968.268 -1968.268 -1.0191169e-07 -5.1132682e-08 -2.4233432e-07 -1.226806e-08 -1968.268 0 825423 -1968.268 -1968.268 1.270982e-07 1.7772927e-07 1.757713e-07 2.7794046e-08 -1968.268 0 Loop time of 2.5999 on 1 procs for 702 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 = -1968.2655022 -1968.26804983 -1968.26804983 Force two-norm initial, final = 2.88178 3.26993e-10 Force max component initial, final = 2.65258 1.54299e-10 Final line search alpha, max atom move = 1 1.54299e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8876 | 1.8876 | 1.8876 | 0.0 | 72.60 Neigh | 0.33207 | 0.33207 | 0.33207 | 0.0 | 12.77 Comm | 0.10138 | 0.10138 | 0.10138 | 0.0 | 3.90 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.03 Other | | 0.2778 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 825423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825423 -1968.6074 -1968.6074 -1992.7061 1153.4502 -1405.1134 -5726.455 -1968.6074 0 825500 -1968.6166 -1968.6166 3.9080126 60.31872 -44.75278 -3.8419029 -1968.6166 0 825600 -1968.6168 -1968.6168 -0.31023761 -1.0803162 -4.5801092 4.7297126 -1968.6168 0 825700 -1968.6168 -1968.6168 -9.4947544 -2.9784883 -13.487738 -12.018037 -1968.6168 0 825800 -1968.6168 -1968.6168 -6.0829758 -14.179474 -1.7841443 -2.2853095 -1968.6168 0 825900 -1968.6168 -1968.6168 -0.22994869 0.46068198 -0.13775462 -1.0127734 -1968.6168 0 826000 -1968.6168 -1968.6168 0.21479122 0.32832855 0.41879199 -0.10274687 -1968.6168 0 826100 -1968.6168 -1968.6168 -0.29681763 -0.32060122 -0.68063461 0.11078293 -1968.6168 0 826200 -1968.6168 -1968.6168 -0.0086505857 -0.012502125 -0.0059215265 -0.0075281051 -1968.6168 0 826213 -1968.6168 -1968.6168 0.049963246 0.087067928 0.034884026 0.027937783 -1968.6168 0 Loop time of 2.89373 on 1 procs for 790 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.60738655 -1968.61676832 -1968.61676832 Force two-norm initial, final = 5.44535 8.5141e-05 Force max component initial, final = 4.97161 7.55785e-05 Final line search alpha, max atom move = 1 7.55785e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2343 | 2.2343 | 2.2343 | 0.0 | 77.21 Neigh | 0.35769 | 0.35769 | 0.35769 | 0.0 | 12.36 Comm | 0.094519 | 0.094519 | 0.094519 | 0.0 | 3.27 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.03 Other | | 0.2061 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 826213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826213 -1969.1055 -1969.1055 -2888.6477 1596.5241 -2044.2593 -8218.2078 -1969.1055 0 826300 -1969.125 -1969.125 -166.32015 -593.05757 590.7701 -496.67297 -1969.125 0 826400 -1969.1252 -1969.1252 -7.2421516 -17.159427 3.2348162 -7.8018435 -1969.1252 0 826500 -1969.1252 -1969.1252 7.8237654 1.5023547 -0.94796515 22.916907 -1969.1252 0 826600 -1969.1252 -1969.1252 -1.9279967 -0.9381884 -4.3228977 -0.5229039 -1969.1252 0 826700 -1969.1252 -1969.1252 0.0037263914 -0.44360028 -1.6178725 2.0726519 -1969.1252 0 826800 -1969.1252 -1969.1252 -0.01706062 -0.027933693 -0.0108722 -0.012375967 -1969.1252 0 826900 -1969.1252 -1969.1252 0.0010792617 0.00029620737 0.0023090462 0.00063253136 -1969.1252 0 827000 -1969.1252 -1969.1252 -2.4981459e-07 -2.6789918e-07 -1.6033322e-07 -3.2121137e-07 -1969.1252 0 827085 -1969.1252 -1969.1252 8.8129103e-08 1.4407057e-07 7.4402701e-08 4.5914034e-08 -1969.1252 0 Loop time of 3.18089 on 1 procs for 872 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 = -1969.10547592 -1969.12521629 -1969.12521629 Force two-norm initial, final = 7.81304 1.47723e-10 Force max component initial, final = 7.13396 1.25033e-10 Final line search alpha, max atom move = 1 1.25033e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4526 | 2.4526 | 2.4526 | 0.0 | 77.10 Neigh | 0.28915 | 0.28915 | 0.28915 | 0.0 | 9.09 Comm | 0.10557 | 0.10557 | 0.10557 | 0.0 | 3.32 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.03 Other | | 0.3323 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 827085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827085 -1969.7435 -1969.7435 -3636.2796 2117.0669 -2693.5691 -10332.337 -1969.7435 0 827100 -1969.7709 -1969.7709 333.40399 522.02736 543.83745 -65.652845 -1969.7709 0 827200 -1969.7754 -1969.7754 -289.54719 -371.83171 -106.99144 -389.81842 -1969.7754 0 827300 -1969.7754 -1969.7754 -3.3787348 -11.604741 4.0468986 -2.5783619 -1969.7754 0 827400 -1969.7754 -1969.7754 12.421387 12.356004 -0.11277696 25.020934 -1969.7754 0 827500 -1969.7754 -1969.7754 -0.85845343 0.69953045 -2.3012102 -0.97368057 -1969.7754 0 827600 -1969.7754 -1969.7754 -0.23087601 -1.3073541 -0.41506256 1.0297887 -1969.7754 0 827700 -1969.7754 -1969.7754 -0.024438951 -0.093864759 0.43108013 -0.41053222 -1969.7754 0 827800 -1969.7754 -1969.7754 -0.64811914 -0.78943947 -0.69946408 -0.45545386 -1969.7754 0 827900 -1969.7754 -1969.7754 -0.027242456 0.0283618 -0.056323654 -0.053765513 -1969.7754 0 828000 -1969.7754 -1969.7754 -0.0017433177 -0.0035766663 0.0016542937 -0.0033075805 -1969.7754 0 828100 -1969.7754 -1969.7754 -0.00026948979 -0.00031805479 -0.0001704642 -0.00031995036 -1969.7754 0 828200 -1969.7754 -1969.7754 1.8854454e-06 -5.2312471e-05 4.4071033e-05 1.3897774e-05 -1969.7754 0 828282 -1969.7754 -1969.7754 6.3115822e-08 4.4392167e-08 4.493904e-08 1.0001626e-07 -1969.7754 0 Loop time of 4.41578 on 1 procs for 1197 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 = -1969.74353363 -1969.77542751 -1969.77542751 Force two-norm initial, final = 9.86825 1.12152e-10 Force max component initial, final = 8.96745 8.68071e-11 Final line search alpha, max atom move = 1 8.68071e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3028 | 3.3028 | 3.3028 | 0.0 | 74.80 Neigh | 0.35536 | 0.35536 | 0.35536 | 0.0 | 8.05 Comm | 0.25468 | 0.25468 | 0.25468 | 0.0 | 5.77 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.03 Other | | 0.5011 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 227 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 : 828282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828282 -1970.4915 -1970.4915 -4248.7109 2540.5388 -3360.1532 -11926.518 -1970.4915 0 828300 -1970.5287 -1970.5287 -39.820882 -246.54736 -315.06523 442.14994 -1970.5287 0 828400 -1970.5344 -1970.5344 -23.122645 -221.57974 159.75117 -7.5393633 -1970.5344 0 828500 -1970.5346 -1970.5346 -28.472037 -30.225808 -44.238202 -10.9521 -1970.5346 0 828600 -1970.5346 -1970.5346 4.4894834 -0.59989682 6.1612316 7.9071153 -1970.5346 0 828700 -1970.5346 -1970.5346 0.031293361 0.20867354 -0.043349084 -0.071444376 -1970.5346 0 828800 -1970.5346 -1970.5346 -0.037867864 -0.04799357 -0.026061889 -0.039548134 -1970.5346 0 828900 -1970.5346 -1970.5346 -0.0040666925 -0.0088179983 -0.0033478861 -3.4193097e-05 -1970.5346 0 829000 -1970.5346 -1970.5346 6.7849166e-05 -0.0042953393 0.0043114671 0.00018741967 -1970.5346 0 829100 -1970.5346 -1970.5346 -6.5786408e-07 8.4408179e-06 -7.4597175e-06 -2.9546926e-06 -1970.5346 0 829115 -1970.5346 -1970.5346 -5.9162818e-07 7.4316587e-07 8.9996076e-08 -2.6080465e-06 -1970.5346 0 Loop time of 3.16115 on 1 procs for 833 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 = -1970.4915282 -1970.53460393 -1970.53460393 Force two-norm initial, final = 11.4589 2.37408e-09 Force max component initial, final = 10.3485 2.26308e-09 Final line search alpha, max atom move = 1 2.26308e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1556 | 2.1556 | 2.1556 | 0.0 | 68.19 Neigh | 0.46629 | 0.46629 | 0.46629 | 0.0 | 14.75 Comm | 0.11762 | 0.11762 | 0.11762 | 0.0 | 3.72 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.013676 | 0.013676 | 0.013676 | 0.0 | 0.43 Other | | 0.4077 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 Neighbor list builds = 199 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 : 829115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829115 -1971.2926 -1971.2926 -4372.2376 3175.8982 -3889.1723 -12403.439 -1971.2926 0 829200 -1971.34 -1971.34 126.37538 209.99716 69.648649 99.480337 -1971.34 0 829300 -1971.3404 -1971.3404 52.341748 87.351547 18.644144 51.029554 -1971.3404 0 829400 -1971.3404 -1971.3404 -0.78967495 17.457955 -22.36029 2.5333092 -1971.3404 0 829500 -1971.3404 -1971.3404 -0.86839464 -3.1690873 2.3045077 -1.7406043 -1971.3404 0 829600 -1971.3404 -1971.3404 2.1413516 2.5499306 3.4081898 0.46593436 -1971.3404 0 829700 -1971.3404 -1971.3404 0.88091947 0.42705246 1.2149728 1.0007332 -1971.3404 0 829800 -1971.3404 -1971.3404 0.016782509 0.014981326 0.016388686 0.018977516 -1971.3404 0 829832 -1971.3404 -1971.3404 0.0010181976 -0.02962099 -0.027212013 0.059887597 -1971.3404 0 Loop time of 2.77618 on 1 procs for 717 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 = -1971.29260553 -1971.3404414 -1971.3404414 Force two-norm initial, final = 12.116 7.10915e-05 Force max component initial, final = 10.7593 5.19524e-05 Final line search alpha, max atom move = 1 5.19524e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0552 | 2.0552 | 2.0552 | 0.0 | 74.03 Neigh | 0.3884 | 0.3884 | 0.3884 | 0.0 | 13.99 Comm | 0.090124 | 0.090124 | 0.090124 | 0.0 | 3.25 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.03 Other | | 0.2414 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60069 ave 60069 max 60069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60069 Ave neighs/atom = 517.836 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 : 829832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829832 -1972.0462 -1972.0462 -4096.3233 3668.1424 -4333.906 -11623.206 -1972.0462 0 829900 -1972.0873 -1972.0873 -74.099025 -322.9669 -62.039378 162.7092 -1972.0873 0 830000 -1972.0879 -1972.0879 -13.678626 -10.236402 -11.643938 -19.155539 -1972.0879 0 830100 -1972.088 -1972.088 -9.0208918 13.853246 -42.158554 1.2426326 -1972.088 0 830200 -1972.088 -1972.088 -6.2682155 -8.7317222 -10.246171 0.17324652 -1972.088 0 830300 -1972.088 -1972.088 0.23661051 -0.26407965 1.1702552 -0.19634403 -1972.088 0 830400 -1972.088 -1972.088 0.0086728803 0.097334576 0.24617522 -0.31749115 -1972.088 0 830500 -1972.088 -1972.088 0.099963739 -0.057332517 0.11098733 0.24623641 -1972.088 0 830600 -1972.088 -1972.088 0.00080510779 0.0026056433 -0.0072001672 0.0070098472 -1972.088 0 830700 -1972.088 -1972.088 0.00012577305 -6.6117936e-05 0.00017500352 0.00026843358 -1972.088 0 830796 -1972.088 -1972.088 -2.1468577e-06 -1.3307195e-06 -1.9003652e-06 -3.2094884e-06 -1972.088 0 Loop time of 3.3048 on 1 procs for 964 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 = -1972.04621459 -1972.08795725 -1972.08795725 Force two-norm initial, final = 11.6754 3.44523e-09 Force max component initial, final = 10.0797 2.78347e-09 Final line search alpha, max atom move = 1 2.78347e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.397 | 2.397 | 2.397 | 0.0 | 72.53 Neigh | 0.4143 | 0.4143 | 0.4143 | 0.0 | 12.54 Comm | 0.067037 | 0.067037 | 0.067037 | 0.0 | 2.03 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.03 Other | | 0.4251 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 830796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830796 -1972.6039 -1972.6039 -2893.8549 4176.7602 -4526.5243 -8331.8007 -1972.6039 0 830800 -1972.6155 -1972.6155 892.10234 7856.6094 1336.4863 -6516.7887 -1972.6155 0 830900 -1972.6261 -1972.6261 -186.70646 -316.0073 -147.07199 -97.040078 -1972.6261 0 831000 -1972.6262 -1972.6262 40.361882 -16.409137 54.506468 82.988315 -1972.6262 0 831100 -1972.6263 -1972.6263 -26.982596 -2.4777346 -51.001401 -27.468653 -1972.6263 0 831200 -1972.6263 -1972.6263 -0.82138194 -1.2761321 -0.40646456 -0.78154916 -1972.6263 0 831300 -1972.6263 -1972.6263 -0.33309014 -0.44470535 -0.42062866 -0.13393641 -1972.6263 0 831362 -1972.6263 -1972.6263 -0.56658761 -0.97201394 -0.47311182 -0.25463708 -1972.6263 0 Loop time of 1.78332 on 1 procs for 566 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 = -1972.60389747 -1972.6262549 -1972.6262549 Force two-norm initial, final = 9.29091 0.0010423 Force max component initial, final = 7.22353 0.000842386 Final line search alpha, max atom move = 1 0.000842386 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 67.92 Neigh | 0.33226 | 0.33226 | 0.33226 | 0.0 | 18.63 Comm | 0.050431 | 0.050431 | 0.050431 | 0.0 | 2.83 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.04 Other | | 0.1886 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 190 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 : 831362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831362 -1972.7785 -1972.7785 -734.12976 4534.8011 -4355.6559 -2381.5345 -1972.7785 0 831400 -1972.7811 -1972.7811 -435.16097 -611.51991 -310.8863 -383.07671 -1972.7811 0 831500 -1972.7812 -1972.7812 20.140031 3.092137 34.134663 23.193292 -1972.7812 0 831600 -1972.7812 -1972.7812 3.1086112 4.2713446 -0.76068575 5.8151749 -1972.7812 0 831700 -1972.7812 -1972.7812 -0.17843566 0.23452106 0.65801382 -1.4278418 -1972.7812 0 831800 -1972.7812 -1972.7812 -0.024302452 -0.08978857 0.038444375 -0.02156316 -1972.7812 0 831900 -1972.7812 -1972.7812 0.020093168 0.049124067 -0.005228154 0.016383592 -1972.7812 0 831993 -1972.7812 -1972.7812 8.1974132e-05 0.00027975488 -0.00010689537 7.3062891e-05 -1972.7812 0 Loop time of 1.93173 on 1 procs for 631 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 = -1972.77848777 -1972.78119481 -1972.78119481 Force two-norm initial, final = 5.87386 6.46185e-07 Force max component initial, final = 3.93091 2.42439e-07 Final line search alpha, max atom move = 1 2.42439e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5468 | 1.5468 | 1.5468 | 0.0 | 80.07 Neigh | 0.12432 | 0.12432 | 0.12432 | 0.0 | 6.44 Comm | 0.057971 | 0.057971 | 0.057971 | 0.0 | 3.00 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.2017 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831993 -1972.416 -1972.416 2113.4628 4516.6854 -3782.6978 5606.4008 -1972.416 0 832000 -1972.4228 -1972.4228 -392.34559 -449.84607 -381.91122 -345.27949 -1972.4228 0 832100 -1972.4256 -1972.4256 238.64105 108.95398 208.97908 397.99007 -1972.4256 0 832200 -1972.4256 -1972.4256 -8.5683571 33.339359 -32.574697 -26.469734 -1972.4256 0 832300 -1972.4256 -1972.4256 -0.61191656 5.3132703 0.2816195 -7.4306395 -1972.4256 0 832400 -1972.4256 -1972.4256 0.33189504 0.60852684 0.22326355 0.16389474 -1972.4256 0 832500 -1972.4256 -1972.4256 0.080178895 -0.13280094 0.19096244 0.18237518 -1972.4256 0 832596 -1972.4256 -1972.4256 0.00014347258 0.00020154485 0.00010108266 0.00012779023 -1972.4256 0 Loop time of 1.41883 on 1 procs for 603 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 = -1972.416044 -1972.42564916 -1972.42564916 Force two-norm initial, final = 7.23024 2.49011e-07 Force max component initial, final = 4.85959 1.74694e-07 Final line search alpha, max atom move = 1 1.74694e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0739 | 1.0739 | 1.0739 | 0.0 | 75.69 Neigh | 0.17123 | 0.17123 | 0.17123 | 0.0 | 12.07 Comm | 0.048743 | 0.048743 | 0.048743 | 0.0 | 3.44 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.05 Other | | 0.1241 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 832596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832596 -1971.4973 -1971.4973 5280.7821 4039.8684 -2853.8437 14656.322 -1971.4973 0 832600 -1971.5163 -1971.5163 -12921.922 -19476.415 -21040.506 1751.1556 -1971.5163 0 832700 -1971.5561 -1971.5561 -79.862425 -249.03878 244.27579 -234.82429 -1971.5561 0 832800 -1971.5562 -1971.5562 -3.8578285 -20.714618 -2.1552243 11.296357 -1971.5562 0 832900 -1971.5562 -1971.5562 -13.198695 1.0150076 -30.901839 -9.7092551 -1971.5562 0 833000 -1971.5562 -1971.5562 3.3460318 12.508913 2.6736305 -5.1444476 -1971.5562 0 833100 -1971.5562 -1971.5562 -0.039811367 -0.61987687 0.91459433 -0.41415156 -1971.5562 0 833148 -1971.5562 -1971.5562 0.0051505705 0.058143393 -0.0025894262 -0.040102255 -1971.5562 0 Loop time of 1.58962 on 1 procs for 552 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 = -1971.49728368 -1971.55622342 -1971.55622342 Force two-norm initial, final = 14.048 9.29426e-05 Force max component initial, final = 12.7055 5.04172e-05 Final line search alpha, max atom move = 1 5.04172e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1266 | 1.1266 | 1.1266 | 0.0 | 70.87 Neigh | 0.237 | 0.237 | 0.237 | 0.0 | 14.91 Comm | 0.050425 | 0.050425 | 0.050425 | 0.0 | 3.17 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.04 Other | | 0.1748 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 833148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833148 -1970.1719 -1970.1719 7946.8163 3207.5928 -1808.7928 22441.649 -1970.1719 0 833200 -1970.2965 -1970.2965 -677.92948 566.59401 -2489.581 -110.8015 -1970.2965 0 833300 -1970.3011 -1970.3011 -133.32556 -50.307368 -38.976471 -310.69283 -1970.3011 0 833400 -1970.3012 -1970.3012 -0.39089276 -6.1035814 3.3531173 1.5777858 -1970.3012 0 833500 -1970.3012 -1970.3012 0.12968485 7.1358758 0.85697092 -7.6037921 -1970.3012 0 833600 -1970.3012 -1970.3012 -0.71080411 -0.60593332 -0.76471639 -0.7617626 -1970.3012 0 833700 -1970.3012 -1970.3012 0.11561675 0.20094514 0.17593082 -0.030025715 -1970.3012 0 833717 -1970.3012 -1970.3012 0.26032477 -0.12588437 0.27206792 0.63479077 -1970.3012 0 Loop time of 2.54332 on 1 procs for 569 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 = -1970.171916 -1970.30124622 -1970.30124622 Force two-norm initial, final = 20.7128 0.000653557 Force max component initial, final = 19.4602 0.000550405 Final line search alpha, max atom move = 1 0.000550405 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7066 | 1.7066 | 1.7066 | 0.0 | 67.10 Neigh | 0.46002 | 0.46002 | 0.46002 | 0.0 | 18.09 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 4.12 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.03 Other | | 0.2709 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 202 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 : 833717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833717 -1968.6649 -1968.6649 9367.9221 1914.8526 -978.59733 27167.511 -1968.6649 0 833800 -1968.844 -1968.844 -881.98331 -876.05396 -1478.4445 -291.45143 -1968.844 0 833900 -1968.8463 -1968.8463 -17.695147 9.4133512 60.278593 -122.77739 -1968.8463 0 834000 -1968.8463 -1968.8463 3.362185 -38.245342 89.067081 -40.735184 -1968.8463 0 834100 -1968.8463 -1968.8463 -4.4236257 -5.6193472 -1.3207935 -6.3307364 -1968.8463 0 834200 -1968.8463 -1968.8463 -0.61693133 -0.33129667 -0.63762712 -0.88187021 -1968.8463 0 834300 -1968.8463 -1968.8463 -0.4163556 -0.22450443 -0.48796736 -0.53659501 -1968.8463 0 834400 -1968.8463 -1968.8463 -0.0089855162 -0.0054362081 0.0075207778 -0.029041118 -1968.8463 0 834500 -1968.8463 -1968.8463 -1.145595e-05 1.0537276e-05 7.6201789e-05 -0.00012110692 -1968.8463 0 834518 -1968.8463 -1968.8463 -9.3912682e-05 -3.9451324e-06 -0.0001985195 -7.9273418e-05 -1968.8463 0 Loop time of 3.44893 on 1 procs for 801 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 = -1968.66492146 -1968.84632348 -1968.84632348 Force two-norm initial, final = 24.8314 1.90921e-07 Force max component initial, final = 23.5687 1.72311e-07 Final line search alpha, max atom move = 1 1.72311e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3118 | 2.3118 | 2.3118 | 0.0 | 67.03 Neigh | 0.67627 | 0.67627 | 0.67627 | 0.0 | 19.61 Comm | 0.13655 | 0.13655 | 0.13655 | 0.0 | 3.96 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.01326 | 0.01326 | 0.01326 | 0.0 | 0.38 Other | | 0.3108 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 244 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 : 834518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834518 -1967.1531 -1967.1531 9733.6625 675.23603 -399.88316 28925.635 -1967.1531 0 834600 -1967.3496 -1967.3496 -1133.5472 -757.16411 -80.41995 -2563.0575 -1967.3496 0 834700 -1967.3523 -1967.3523 -1.7393932 -7.6299878 -6.6815604 9.0933687 -1967.3523 0 834800 -1967.3523 -1967.3523 -5.0524407 -10.443741 -3.6229278 -1.0906537 -1967.3523 0 834900 -1967.3523 -1967.3523 -0.38922346 -0.11828151 -0.46172727 -0.5876616 -1967.3523 0 835000 -1967.3523 -1967.3523 0.22117644 0.47813207 0.76790544 -0.58250819 -1967.3523 0 835100 -1967.3523 -1967.3523 -0.10563468 -0.33921746 0.094380959 -0.072067544 -1967.3523 0 835200 -1967.3523 -1967.3523 0.01044387 0.012785911 0.028069228 -0.0095235294 -1967.3523 0 835300 -1967.3523 -1967.3523 -0.0072711673 0.0035582025 -0.012100325 -0.013271379 -1967.3523 0 835400 -1967.3523 -1967.3523 -1.4424628e-05 -1.2210779e-05 -2.0957819e-05 -1.0105286e-05 -1967.3523 0 835500 -1967.3523 -1967.3523 -9.0026357e-06 -8.7029798e-06 -1.3128039e-05 -5.1768881e-06 -1967.3523 0 835537 -1967.3523 -1967.3523 9.2472233e-08 1.1987611e-07 -5.8106163e-09 1.6335121e-07 -1967.3523 0 Loop time of 4.19918 on 1 procs for 1019 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 = -1967.15310114 -1967.35233137 -1967.35233137 Force two-norm initial, final = 26.3491 2.82624e-10 Force max component initial, final = 25.1073 1.41778e-10 Final line search alpha, max atom move = 1 1.41778e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0881 | 3.0881 | 3.0881 | 0.0 | 73.54 Neigh | 0.5102 | 0.5102 | 0.5102 | 0.0 | 12.15 Comm | 0.23607 | 0.23607 | 0.23607 | 0.0 | 5.62 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.03 Other | | 0.3631 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 835537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835537 -1965.7431 -1965.7431 9311.6 -231.12999 -113.80164 28279.732 -1965.7431 0 835600 -1965.9276 -1965.9276 110.6115 3076.9904 643.22451 -3388.3804 -1965.9276 0 835700 -1965.9304 -1965.9304 332.58508 253.27424 192.96991 551.5111 -1965.9304 0 835800 -1965.9305 -1965.9305 -60.834872 -13.685653 -34.456805 -134.36216 -1965.9305 0 835900 -1965.9306 -1965.9306 -1.8034149 -3.290104 -0.74893672 -1.3712041 -1965.9306 0 836000 -1965.9306 -1965.9306 -0.61552492 -0.53551756 -0.63304675 -0.67801045 -1965.9306 0 836100 -1965.9306 -1965.9306 -0.16911063 -0.45565771 -0.059360823 0.0076866277 -1965.9306 0 836200 -1965.9306 -1965.9306 -0.53283018 -1.2104584 -0.60186095 0.21382881 -1965.9306 0 836300 -1965.9306 -1965.9306 0.0033598972 0.049593681 -0.027236379 -0.012277611 -1965.9306 0 836400 -1965.9306 -1965.9306 4.9139257e-05 0.00041816141 -7.4053751e-05 -0.00019668989 -1965.9306 0 836500 -1965.9306 -1965.9306 8.3841616e-06 1.1256552e-05 1.9389108e-06 1.1957022e-05 -1965.9306 0 836600 -1965.9306 -1965.9306 1.9812359e-07 1.6270093e-07 2.7216936e-07 1.5950047e-07 -1965.9306 0 836700 -1965.9306 -1965.9306 -7.9264057e-08 4.6559386e-08 -8.021846e-08 -2.041331e-07 -1965.9306 0 836715 -1965.9306 -1965.9306 5.6043252e-08 -4.4476304e-08 1.0315305e-07 1.0945301e-07 -1965.9306 0 Loop time of 4.83761 on 1 procs for 1178 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 = -1965.74310011 -1965.93055823 -1965.93055823 Force two-norm initial, final = 25.7359 1.39361e-10 Force max component initial, final = 24.5608 9.50542e-11 Final line search alpha, max atom move = 1 9.50542e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5324 | 3.5324 | 3.5324 | 0.0 | 73.02 Neigh | 0.53714 | 0.53714 | 0.53714 | 0.0 | 11.10 Comm | 0.22701 | 0.22701 | 0.22701 | 0.0 | 4.69 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.01 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.03 Other | | 0.5391 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 281 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836715 -1964.4798 -1964.4798 8567.4433 -730.76472 114.79924 26318.295 -1964.4798 0 836800 -1964.6389 -1964.6389 -332.15921 -1412.7274 625.01186 -208.7621 -1964.6389 0 836900 -1964.6401 -1964.6401 -125.72025 -69.64964 -192.88186 -114.62926 -1964.6401 0 837000 -1964.6402 -1964.6402 15.976007 13.819129 32.607859 1.5010321 -1964.6402 0 837100 -1964.6402 -1964.6402 1.2756091 1.5776186 0.44748864 1.8017202 -1964.6402 0 837200 -1964.6402 -1964.6402 -0.95003491 0.26871563 -0.97498803 -2.1438323 -1964.6402 0 837300 -1964.6402 -1964.6402 -0.21313519 -0.30041352 -0.55600405 0.21701201 -1964.6402 0 837400 -1964.6402 -1964.6402 -0.016721881 -0.040436084 -0.092576996 0.082847437 -1964.6402 0 837500 -1964.6402 -1964.6402 -5.8872382e-05 -5.657186e-05 -8.126205e-05 -3.8783235e-05 -1964.6402 0 837600 -1964.6402 -1964.6402 -1.0399297e-06 2.8203251e-06 -5.8538454e-06 -8.6268752e-08 -1964.6402 0 837654 -1964.6402 -1964.6402 7.7834553e-08 8.4131068e-08 3.8048407e-08 1.1132418e-07 -1964.6402 0 Loop time of 3.88248 on 1 procs for 939 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 = -1964.47976956 -1964.64015529 -1964.64015529 Force two-norm initial, final = 23.9343 1.61404e-10 Force max component initial, final = 22.8705 9.6737e-11 Final line search alpha, max atom move = 1 9.6737e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8777 | 2.8777 | 2.8777 | 0.0 | 74.12 Neigh | 0.49286 | 0.49286 | 0.49286 | 0.0 | 12.69 Comm | 0.10957 | 0.10957 | 0.10957 | 0.0 | 2.82 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.03 Other | | 0.4009 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 837654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837654 -1964.3868 -1964.3868 1561.8169 380.98308 -455.60434 4760.0718 -1964.3868 0 837700 -1964.3923 -1964.3923 -386.0348 -794.05431 65.785374 -429.83545 -1964.3923 0 837800 -1964.3927 -1964.3927 -3.9168459 -3.0158542 -3.5469214 -5.1877621 -1964.3927 0 837900 -1964.3927 -1964.3927 -0.4599498 0.79400442 -1.5618952 -0.61195861 -1964.3927 0 838000 -1964.3927 -1964.3927 0.083217286 -0.19169797 -0.017084085 0.45843391 -1964.3927 0 838100 -1964.3927 -1964.3927 -0.20982429 -0.074719802 -0.30177391 -0.25297918 -1964.3927 0 838200 -1964.3927 -1964.3927 -0.03658107 -0.0071988414 -0.071286433 -0.031257935 -1964.3927 0 838300 -1964.3927 -1964.3927 -0.20987898 -0.35480799 -0.072969025 -0.20185993 -1964.3927 0 838400 -1964.3927 -1964.3927 0.062029507 0.040025779 0.078674159 0.067388582 -1964.3927 0 838500 -1964.3927 -1964.3927 -0.0087098274 -0.024248214 0.0038878082 -0.0057690763 -1964.3927 0 838600 -1964.3927 -1964.3927 -0.0064206885 0.014521091 -0.037957871 0.0041747141 -1964.3927 0 838700 -1964.3927 -1964.3927 -0.00010021299 0.00058023398 -0.00035309526 -0.00052777769 -1964.3927 0 838800 -1964.3927 -1964.3927 -1.0807149e-06 4.0995681e-06 3.876718e-07 -7.7293845e-06 -1964.3927 0 838820 -1964.3927 -1964.3927 -1.6020271e-07 -1.916069e-07 -1.5036133e-07 -1.386399e-07 -1964.3927 0 Loop time of 4.43031 on 1 procs for 1166 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 = -1964.38684411 -1964.39266903 -1964.39266903 Force two-norm initial, final = 4.35394 3.96664e-10 Force max component initial, final = 4.13875 1.66615e-10 Final line search alpha, max atom move = 1 1.66615e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4483 | 3.4483 | 3.4483 | 0.0 | 77.83 Neigh | 0.29743 | 0.29743 | 0.29743 | 0.0 | 6.71 Comm | 0.18473 | 0.18473 | 0.18473 | 0.0 | 4.17 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.03 Other | | 0.498 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 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 : 838820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838820 -1963.1336 -1963.1336 7646.2442 -870.89083 106.80248 23702.821 -1963.1336 0 838900 -1963.2613 -1963.2613 268.03139 520.96583 814.93865 -531.81032 -1963.2613 0 839000 -1963.2626 -1963.2626 83.574696 26.999897 137.26541 86.458785 -1963.2626 0 839100 -1963.2627 -1963.2627 -17.878763 7.7806772 -12.885233 -48.531732 -1963.2627 0 839200 -1963.2627 -1963.2627 10.134391 13.668921 4.4723567 12.261895 -1963.2627 0 839300 -1963.2627 -1963.2627 -0.3157218 -0.10495313 -0.6817591 -0.16045318 -1963.2627 0 839400 -1963.2627 -1963.2627 0.13614092 0.3007731 0.028736204 0.078913439 -1963.2627 0 839500 -1963.2627 -1963.2627 -0.0029661269 -0.0015105345 -0.0044768925 -0.0029109539 -1963.2627 0 839600 -1963.2627 -1963.2627 3.4453786e-07 5.6020611e-07 1.8520987e-07 2.881976e-07 -1963.2627 0 839640 -1963.2627 -1963.2627 4.9948727e-09 -1.8703164e-07 1.0706443e-09 2.0094561e-07 -1963.2627 0 Loop time of 3.51307 on 1 procs for 820 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 = -1963.1335764 -1963.26267207 -1963.26267207 Force two-norm initial, final = 21.5378 2.42846e-10 Force max component initial, final = 20.6113 1.74735e-10 Final line search alpha, max atom move = 1 1.74735e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4478 | 2.4478 | 2.4478 | 0.0 | 69.68 Neigh | 0.61823 | 0.61823 | 0.61823 | 0.0 | 17.60 Comm | 0.1261 | 0.1261 | 0.1261 | 0.0 | 3.59 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.03 Other | | 0.3196 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 237 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 : 839640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839640 -1962.2076 -1962.2076 6408.5652 -1177.0195 126.43885 20276.276 -1962.2076 0 839700 -1962.3009 -1962.3009 478.54602 219.03395 441.30842 775.29568 -1962.3009 0 839800 -1962.303 -1962.303 382.7715 238.36668 529.54207 380.40575 -1962.303 0 839900 -1962.3031 -1962.3031 1.4628038 0.94651172 -1.0882041 4.5301037 -1962.3031 0 840000 -1962.3031 -1962.3031 -2.156854 -1.5496834 -2.8212153 -2.0996633 -1962.3031 0 840100 -1962.3031 -1962.3031 1.6334417 1.9494571 1.6112983 1.3395698 -1962.3031 0 840200 -1962.3031 -1962.3031 -0.0042781581 0.0034201221 -0.51924321 0.50298861 -1962.3031 0 840300 -1962.3031 -1962.3031 0.033664239 0.062929798 0.029984333 0.0080785864 -1962.3031 0 840400 -1962.3031 -1962.3031 0.0053904646 0.0039588566 -0.00032629173 0.012538829 -1962.3031 0 840500 -1962.3031 -1962.3031 6.5537531e-07 2.1492444e-05 -2.531382e-05 5.7875015e-06 -1962.3031 0 840571 -1962.3031 -1962.3031 -8.8676653e-08 -1.9353739e-07 -1.4678516e-07 7.4292584e-08 -1962.3031 0 Loop time of 3.81321 on 1 procs for 931 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 = -1962.20755313 -1962.30310741 -1962.30310741 Force two-norm initial, final = 18.4372 3.51358e-10 Force max component initial, final = 17.6407 1.68465e-10 Final line search alpha, max atom move = 1 1.68465e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9434 | 2.9434 | 2.9434 | 0.0 | 77.19 Neigh | 0.41974 | 0.41974 | 0.41974 | 0.0 | 11.01 Comm | 0.1484 | 0.1484 | 0.1484 | 0.0 | 3.89 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.03 Other | | 0.3002 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 840571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840571 -1961.4426 -1961.4426 5300.8246 -1213.1857 215.73475 16899.925 -1961.4426 0 840600 -1961.5044 -1961.5044 130.00557 576.96502 233.92418 -420.8725 -1961.5044 0 840700 -1961.5095 -1961.5095 251.28756 -3.8183542 253.33684 504.3442 -1961.5095 0 840800 -1961.5096 -1961.5096 19.825891 -8.0251451 56.201762 11.301058 -1961.5096 0 840900 -1961.5096 -1961.5096 -9.7302165 0.060494433 -9.2107564 -20.040387 -1961.5096 0 841000 -1961.5096 -1961.5096 15.335068 2.1708691 29.961192 13.873142 -1961.5096 0 841100 -1961.5096 -1961.5096 1.0954977 0.7995756 1.7682711 0.71864646 -1961.5096 0 841200 -1961.5096 -1961.5096 0.28911088 -0.7410464 -0.43529591 2.0436749 -1961.5096 0 841300 -1961.5096 -1961.5096 0.0088794638 0.045697098 -0.0045016533 -0.014557054 -1961.5096 0 841400 -1961.5096 -1961.5096 0.0008901226 0.004434452 -0.00096367125 -0.00080041297 -1961.5096 0 841500 -1961.5096 -1961.5096 9.5146951e-05 -0.00024810898 -0.00029004207 0.00082359191 -1961.5096 0 841600 -1961.5096 -1961.5096 2.8400729e-06 -3.3045852e-06 5.6818271e-06 6.1429767e-06 -1961.5096 0 841700 -1961.5096 -1961.5096 7.2780898e-08 5.096146e-08 5.1106258e-08 1.1627498e-07 -1961.5096 0 841767 -1961.5096 -1961.5096 -1.2349489e-07 -1.1289084e-08 -1.9201169e-07 -1.6718389e-07 -1961.5096 0 Loop time of 4.94405 on 1 procs for 1196 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 = -1961.44256739 -1961.50960798 -1961.50960798 Force two-norm initial, final = 15.3738 2.30477e-10 Force max component initial, final = 14.7098 1.67184e-10 Final line search alpha, max atom move = 1 1.67184e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5065 | 3.5065 | 3.5065 | 0.0 | 70.92 Neigh | 0.67779 | 0.67779 | 0.67779 | 0.0 | 13.71 Comm | 0.17888 | 0.17888 | 0.17888 | 0.0 | 3.62 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.03 Other | | 0.5789 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 264 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 : 841767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841767 -1960.8311 -1960.8311 4237.264 -1047.2646 173.34401 13585.713 -1960.8311 0 841800 -1960.8715 -1960.8715 87.2278 395.84276 431.92002 -566.07939 -1960.8715 0 841900 -1960.8748 -1960.8748 23.85325 -231.34851 -287.84216 590.75042 -1960.8748 0 842000 -1960.8749 -1960.8749 -86.588085 -99.310905 -149.20293 -11.250425 -1960.8749 0 842100 -1960.8749 -1960.8749 -6.7863785 -8.9409963 -7.0951281 -4.3230109 -1960.8749 0 842200 -1960.8749 -1960.8749 -2.7646708 -2.475061 -4.7317572 -1.0871943 -1960.8749 0 842300 -1960.8749 -1960.8749 -0.25854605 -0.24109805 -0.29709337 -0.23744672 -1960.8749 0 842400 -1960.8749 -1960.8749 0.048030486 0.10126628 -0.0036206218 0.0464458 -1960.8749 0 842500 -1960.8749 -1960.8749 0.00014758775 -0.0052108467 0.0049963505 0.00065725955 -1960.8749 0 842600 -1960.8749 -1960.8749 -5.4640295e-08 -4.0363617e-07 2.9725707e-07 -5.7541779e-08 -1960.8749 0 842700 -1960.8749 -1960.8749 -4.023328e-08 -2.1537023e-07 -8.7644831e-08 1.8231522e-07 -1960.8749 0 Loop time of 2.60372 on 1 procs for 933 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 = -1960.83109802 -1960.87490535 -1960.87490535 Force two-norm initial, final = 12.3578 2.63171e-10 Force max component initial, final = 11.8296 1.87595e-10 Final line search alpha, max atom move = 1 1.87595e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9816 | 1.9816 | 1.9816 | 0.0 | 76.11 Neigh | 0.25012 | 0.25012 | 0.25012 | 0.0 | 9.61 Comm | 0.086121 | 0.086121 | 0.086121 | 0.0 | 3.31 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.04 Other | | 0.2845 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 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 : 842700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842700 -1960.3661 -1960.3661 3151.4518 -1010.8641 176.32607 10288.893 -1960.3661 0 842800 -1960.3916 -1960.3916 -150.54437 -108.82042 -15.385092 -327.4276 -1960.3916 0 842900 -1960.3917 -1960.3917 -76.5177 -242.23964 125.56594 -112.8794 -1960.3917 0 843000 -1960.3918 -1960.3918 2.4826962 0.93109034 2.3500273 4.1669709 -1960.3918 0 843100 -1960.3918 -1960.3918 1.9993925 2.1553575 3.0594689 0.78335115 -1960.3918 0 843200 -1960.3918 -1960.3918 0.48266425 0.20801891 0.42987213 0.8101017 -1960.3918 0 843300 -1960.3918 -1960.3918 -0.017657002 -0.098646931 -0.12546702 0.17114295 -1960.3918 0 843400 -1960.3918 -1960.3918 0.0029006352 -0.0027583006 0.0047192471 0.006740959 -1960.3918 0 843500 -1960.3918 -1960.3918 -1.2076517e-07 -5.5862009e-08 -3.7455605e-07 6.812255e-08 -1960.3918 0 843503 -1960.3918 -1960.3918 4.2675687e-08 4.4335267e-08 1.7128694e-08 6.6563101e-08 -1960.3918 0 Loop time of 2.05403 on 1 procs for 803 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 = -1960.36614091 -1960.39176109 -1960.39176109 Force two-norm initial, final = 9.37614 1.65753e-10 Force max component initial, final = 8.96173 5.79772e-11 Final line search alpha, max atom move = 1 5.79772e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4509 | 1.4509 | 1.4509 | 0.0 | 70.63 Neigh | 0.3599 | 0.3599 | 0.3599 | 0.0 | 17.52 Comm | 0.073148 | 0.073148 | 0.073148 | 0.0 | 3.56 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.05 Other | | 0.1689 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 843503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843503 -1960.0412 -1960.0412 2172.4711 -681.24321 11.915172 7186.7412 -1960.0412 0 843600 -1960.0537 -1960.0537 -75.662135 -212.18793 21.317928 -36.116405 -1960.0537 0 843700 -1960.0538 -1960.0538 14.256485 12.759502 8.4387869 21.571166 -1960.0538 0 843800 -1960.0538 -1960.0538 -0.99419956 -0.614888 -0.086826428 -2.2808842 -1960.0538 0 843900 -1960.0538 -1960.0538 1.5296344 2.5025267 1.2715233 0.81485307 -1960.0538 0 844000 -1960.0538 -1960.0538 -0.062619828 0.020826174 -0.20268454 -0.0060011157 -1960.0538 0 844100 -1960.0538 -1960.0538 -0.025164669 0.034357097 -0.077106887 -0.032744217 -1960.0538 0 844200 -1960.0538 -1960.0538 0.0061490221 0.013503473 0.00093618554 0.0040074074 -1960.0538 0 844300 -1960.0538 -1960.0538 0.0006144514 0.0010090666 0.00022176731 0.00061252027 -1960.0538 0 844400 -1960.0538 -1960.0538 8.6391407e-08 4.9295046e-08 1.8647472e-08 1.912317e-07 -1960.0538 0 844436 -1960.0538 -1960.0538 3.2866718e-08 -3.0445339e-08 5.3635041e-08 7.5410452e-08 -1960.0538 0 Loop time of 3.14857 on 1 procs for 933 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 = -1960.04116349 -1960.05382487 -1960.05382487 Force two-norm initial, final = 6.54411 9.83773e-11 Force max component initial, final = 6.26123 6.56991e-11 Final line search alpha, max atom move = 1 6.56991e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4624 | 2.4624 | 2.4624 | 0.0 | 78.21 Neigh | 0.24728 | 0.24728 | 0.24728 | 0.0 | 7.85 Comm | 0.14591 | 0.14591 | 0.14591 | 0.0 | 4.63 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.03 Other | | 0.2917 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 Neighbor list builds = 124 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 : 844436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844436 -1959.8509 -1959.8509 1276.7236 -379.55483 56.040839 4153.6847 -1959.8509 0 844500 -1959.8552 -1959.8552 -91.083504 41.466598 -210.29077 -104.42634 -1959.8552 0 844600 -1959.8553 -1959.8553 11.844848 27.339537 -1.4723872 9.6673937 -1959.8553 0 844700 -1959.8553 -1959.8553 2.2664089 7.0192661 5.1451708 -5.3652101 -1959.8553 0 844800 -1959.8553 -1959.8553 -0.78236867 -0.64066513 -1.0642137 -0.64222713 -1959.8553 0 844900 -1959.8553 -1959.8553 -0.061454496 0.024207946 0.063565983 -0.27213742 -1959.8553 0 845000 -1959.8553 -1959.8553 0.34614599 0.2753968 0.2670699 0.49597127 -1959.8553 0 845100 -1959.8553 -1959.8553 0.098645544 0.12322255 0.047166354 0.12554772 -1959.8553 0 845200 -1959.8553 -1959.8553 -0.0020122779 -0.053873149 0.015898813 0.031937502 -1959.8553 0 845300 -1959.8553 -1959.8553 -4.3624217e-06 -2.937784e-06 -3.1915158e-05 2.1765677e-05 -1959.8553 0 845400 -1959.8553 -1959.8553 3.6646202e-09 7.4988824e-08 4.0210107e-08 -1.0420507e-07 -1959.8553 0 845500 -1959.8553 -1959.8553 -3.8407086e-08 -2.5378156e-07 -3.2753664e-09 1.4183567e-07 -1959.8553 0 845600 -1959.8553 -1959.8553 -1.9162364e-08 -2.5796187e-08 -8.4983965e-08 5.3293059e-08 -1959.8553 0 Loop time of 3.7213 on 1 procs for 1164 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 = -1959.85090469 -1959.85527196 -1959.85527196 Force two-norm initial, final = 3.78321 9.49535e-11 Force max component initial, final = 3.61939 7.40592e-11 Final line search alpha, max atom move = 1 7.40592e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9746 | 2.9746 | 2.9746 | 0.0 | 79.93 Neigh | 0.19261 | 0.19261 | 0.19261 | 0.0 | 5.18 Comm | 0.12824 | 0.12824 | 0.12824 | 0.0 | 3.45 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.03 Other | | 0.4243 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845600 -1959.7937 -1959.7937 451.36978 14.287582 73.962604 1265.8591 -1959.7937 0 845700 -1959.7941 -1959.7941 -0.38312913 10.230801 -5.0147345 -6.3654541 -1959.7941 0 845800 -1959.7941 -1959.7941 -0.37995944 3.8901221 -3.0412756 -1.9887247 -1959.7941 0 845900 -1959.7941 -1959.7941 -0.0069388922 0.27979944 -0.16915941 -0.13145671 -1959.7941 0 846000 -1959.7941 -1959.7941 0.0050740003 -0.0052158048 -0.0001766961 0.020614502 -1959.7941 0 846100 -1959.7941 -1959.7941 1.8169451e-06 4.0763244e-05 -1.6877438e-05 -1.843497e-05 -1959.7941 0 846200 -1959.7941 -1959.7941 2.6921523e-07 1.3601471e-06 1.2353783e-06 -1.7878797e-06 -1959.7941 0 846209 -1959.7941 -1959.7941 1.3817701e-07 1.057552e-07 2.9378979e-07 1.4986037e-08 -1959.7941 0 Loop time of 2.25815 on 1 procs for 609 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 = -1959.79365245 -1959.79407647 -1959.79407647 Force two-norm initial, final = 1.15182 3.62785e-10 Force max component initial, final = 1.10314 2.56033e-10 Final line search alpha, max atom move = 1 2.56033e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.695 | 1.695 | 1.695 | 0.0 | 75.06 Neigh | 0.22209 | 0.22209 | 0.22209 | 0.0 | 9.83 Comm | 0.076811 | 0.076811 | 0.076811 | 0.0 | 3.40 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.03 Other | | 0.2633 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846209 -1959.8688 -1959.8688 -457.23156 146.79483 -53.293934 -1465.1956 -1959.8688 0 846300 -1959.8694 -1959.8694 -5.1898016 18.707735 -47.223881 12.946741 -1959.8694 0 846400 -1959.8694 -1959.8694 4.8703786 9.9320437 8.1031548 -3.4240627 -1959.8694 0 846500 -1959.8694 -1959.8694 -0.043342277 0.11521569 -0.63139997 0.38615745 -1959.8694 0 846600 -1959.8694 -1959.8694 -0.0068471204 0.0088701255 -0.038407703 0.0089962159 -1959.8694 0 846700 -1959.8694 -1959.8694 -0.0010635776 -0.01277798 0.016371557 -0.0067843102 -1959.8694 0 846800 -1959.8694 -1959.8694 -4.5427781e-06 -1.9536949e-05 -2.6431108e-05 3.2339723e-05 -1959.8694 0 846900 -1959.8694 -1959.8694 -2.8075026e-05 -2.1664162e-05 -4.0714408e-05 -2.1846509e-05 -1959.8694 0 847000 -1959.8694 -1959.8694 8.5727375e-08 4.4591439e-08 1.4154145e-07 7.1049236e-08 -1959.8694 0 847053 -1959.8694 -1959.8694 -3.4955521e-08 4.6436816e-08 -1.1147698e-08 -1.4015568e-07 -1959.8694 0 Loop time of 2.70621 on 1 procs for 844 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 = -1959.86884824 -1959.86943909 -1959.86943909 Force two-norm initial, final = 1.33989 1.37753e-10 Force max component initial, final = 1.2769 1.22144e-10 Final line search alpha, max atom move = 1 1.22144e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1486 | 2.1486 | 2.1486 | 0.0 | 79.40 Neigh | 0.16787 | 0.16787 | 0.16787 | 0.0 | 6.20 Comm | 0.15092 | 0.15092 | 0.15092 | 0.0 | 5.58 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.04 Other | | 0.2376 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 847053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847053 -1960.0762 -1960.0762 -1325.7292 383.72168 -63.4279 -4297.4815 -1960.0762 0 847100 -1960.0808 -1960.0808 239.55487 722.67595 91.159279 -95.17062 -1960.0808 0 847200 -1960.081 -1960.081 9.2163034 24.626544 2.9173958 0.10496995 -1960.081 0 847300 -1960.081 -1960.081 5.037916 15.39375 -1.8667972 1.5867955 -1960.081 0 847400 -1960.081 -1960.081 -1.5004903 -0.77301652 -0.96349007 -2.7649644 -1960.081 0 847500 -1960.081 -1960.081 0.4097649 0.92860898 0.75704227 -0.45635656 -1960.081 0 847600 -1960.081 -1960.081 -0.076042599 0.39141592 -0.71989576 0.10035204 -1960.081 0 847700 -1960.081 -1960.081 -0.24884801 1.0760018 -1.3931992 -0.42934662 -1960.081 0 847800 -1960.081 -1960.081 0.096886861 0.14820386 -0.083002963 0.22545968 -1960.081 0 847900 -1960.081 -1960.081 0.0030289975 0.0048545052 0.0096537666 -0.0054212794 -1960.081 0 848000 -1960.081 -1960.081 0.0096967978 0.0099287908 0.0095441714 0.0096174312 -1960.081 0 848100 -1960.081 -1960.081 -0.010454365 -0.0073880262 -0.011513261 -0.012461808 -1960.081 0 848200 -1960.081 -1960.081 -6.0498454e-05 -7.8106661e-05 -8.9017392e-05 -1.437131e-05 -1960.081 0 848300 -1960.081 -1960.081 -3.317739e-08 -3.4207194e-07 1.2361045e-07 1.1892932e-07 -1960.081 0 848321 -1960.081 -1960.081 -8.7785927e-08 -9.3333191e-08 -5.393423e-08 -1.1609036e-07 -1960.081 0 Loop time of 3.87079 on 1 procs for 1268 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 = -1960.0761505 -1960.0809916 -1960.0809916 Force two-norm initial, final = 3.91003 1.50984e-10 Force max component initial, final = 3.74507 1.01167e-10 Final line search alpha, max atom move = 1 1.01167e-10 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0482 | 3.0482 | 3.0482 | 0.0 | 78.75 Neigh | 0.31384 | 0.31384 | 0.31384 | 0.0 | 8.11 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 2.95 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.04 Other | | 0.3926 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 848321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848321 -1960.419 -1960.419 -2148.4252 605.04411 -53.377786 -6996.9419 -1960.419 0 848400 -1960.4317 -1960.4317 -21.887711 51.777685 -71.376761 -46.064056 -1960.4317 0 848500 -1960.4321 -1960.4321 3.6467073 4.3176398 4.8320072 1.7904747 -1960.4321 0 848600 -1960.4321 -1960.4321 4.5917128 -0.12286366 -3.4534602 17.351462 -1960.4321 0 848700 -1960.4321 -1960.4321 -0.99831154 -1.5758768 1.4865214 -2.9055792 -1960.4321 0 848800 -1960.4321 -1960.4321 0.10606994 -0.56345273 0.55861379 0.32304876 -1960.4321 0 848900 -1960.4321 -1960.4321 0.1142808 0.030760489 0.43124583 -0.11916391 -1960.4321 0 849000 -1960.4321 -1960.4321 0.20678655 0.33415938 0.23734987 0.048850388 -1960.4321 0 849100 -1960.4321 -1960.4321 0.052672404 -0.036606177 0.17729581 0.017327582 -1960.4321 0 849200 -1960.4321 -1960.4321 0.0016836028 0.0029086911 0.0050391197 -0.0028970026 -1960.4321 0 849300 -1960.4321 -1960.4321 8.9986055e-05 0.00014001115 8.4643875e-05 4.5303142e-05 -1960.4321 0 849400 -1960.4321 -1960.4321 -1.5370894e-07 8.205009e-07 7.1060161e-07 -1.9922293e-06 -1960.4321 0 849500 -1960.4321 -1960.4321 1.9562527e-07 5.4867342e-08 3.7777865e-07 1.5422981e-07 -1960.4321 0 849515 -1960.4321 -1960.4321 2.4718912e-08 -7.2514619e-08 1.6664891e-07 -1.9977552e-08 -1960.4321 0 Loop time of 2.73029 on 1 procs for 1194 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 = -1960.41903397 -1960.43212837 -1960.43212837 Force two-norm initial, final = 6.36497 1.62129e-10 Force max component initial, final = 6.09685 1.45188e-10 Final line search alpha, max atom move = 1 1.45188e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1399 | 2.1399 | 2.1399 | 0.0 | 78.38 Neigh | 0.21636 | 0.21636 | 0.21636 | 0.0 | 7.92 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 3.69 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.05 Other | | 0.2716 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 849515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849515 -1960.9029 -1960.9029 -3005.5607 793.83386 -149.1686 -9661.3473 -1960.9029 0 849600 -1960.928 -1960.928 -70.091108 -134.22548 -72.068826 -3.9790173 -1960.928 0 849700 -1960.9284 -1960.9284 -0.64524447 -15.743241 15.783591 -1.9760839 -1960.9284 0 849800 -1960.9284 -1960.9284 1.3021342 0.73047908 1.3028362 1.8730874 -1960.9284 0 849900 -1960.9284 -1960.9284 -0.078408562 0.15388216 -0.10782558 -0.28128227 -1960.9284 0 850000 -1960.9284 -1960.9284 0.0085595046 -0.0024557298 0.0067637291 0.021370515 -1960.9284 0 850100 -1960.9284 -1960.9284 -0.00011937779 -0.00014500802 -9.40961e-05 -0.00011902927 -1960.9284 0 850200 -1960.9284 -1960.9284 0.00012680817 0.00010516915 0.00014163476 0.00013362059 -1960.9284 0 850300 -1960.9284 -1960.9284 5.3293636e-07 4.3143599e-07 7.2233989e-07 4.450332e-07 -1960.9284 0 850387 -1960.9284 -1960.9284 -1.533281e-08 -1.2432296e-08 -4.5983437e-08 1.2417302e-08 -1960.9284 0 Loop time of 1.60263 on 1 procs for 872 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 = -1960.90287849 -1960.92836443 -1960.92836443 Force two-norm initial, final = 8.78789 4.97847e-11 Force max component initial, final = 8.417 4.0052e-11 Final line search alpha, max atom move = 1 4.0052e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2104 | 1.2104 | 1.2104 | 0.0 | 75.53 Neigh | 0.16083 | 0.16083 | 0.16083 | 0.0 | 10.04 Comm | 0.084785 | 0.084785 | 0.084785 | 0.0 | 5.29 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.1455 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 850387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850387 -1961.5347 -1961.5347 -3791.8426 959.34123 -133.96842 -12200.901 -1961.5347 0 850400 -1961.5682 -1961.5682 -1671.9365 -1162.0648 -1883.8112 -1969.9336 -1961.5682 0 850500 -1961.5763 -1961.5763 63.982687 -185.56718 -393.53433 771.04957 -1961.5763 0 850600 -1961.5766 -1961.5766 25.467926 70.238669 7.3852398 -1.2201302 -1961.5766 0 850700 -1961.5766 -1961.5766 7.4277559 36.324548 -26.567398 12.526118 -1961.5766 0 850800 -1961.5766 -1961.5766 -2.995436 1.8356177 0.68158232 -11.503508 -1961.5766 0 850900 -1961.5766 -1961.5766 -0.30699089 -0.31478608 -0.36391615 -0.24227044 -1961.5766 0 851000 -1961.5766 -1961.5766 0.066205403 0.070893706 0.030595171 0.097127332 -1961.5766 0 851100 -1961.5766 -1961.5766 4.4887548e-05 -0.0010042592 -0.0009750736 0.0021139954 -1961.5766 0 851200 -1961.5766 -1961.5766 -2.3944374e-06 3.3684911e-06 -6.3239442e-06 -4.2278591e-06 -1961.5766 0 851254 -1961.5766 -1961.5766 -2.0956662e-08 5.848617e-08 3.2657821e-08 -1.5401398e-07 -1961.5766 0 Loop time of 3.03816 on 1 procs for 867 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.53471486 -1961.57657828 -1961.57657828 Force two-norm initial, final = 11.1017 2.31803e-10 Force max component initial, final = 10.6268 1.34144e-10 Final line search alpha, max atom move = 1 1.34144e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2174 | 2.2174 | 2.2174 | 0.0 | 72.99 Neigh | 0.45794 | 0.45794 | 0.45794 | 0.0 | 15.07 Comm | 0.10189 | 0.10189 | 0.10189 | 0.0 | 3.35 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.03 Other | | 0.2598 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 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 : 851254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851254 -1962.3215 -1962.3215 -4706.6937 932.37904 -202.34303 -14850.117 -1962.3215 0 851300 -1962.3812 -1962.3812 207.49637 1284.1627 -571.23835 -90.435259 -1962.3812 0 851400 -1962.3843 -1962.3843 -25.918757 -45.003534 -20.696664 -12.056071 -1962.3843 0 851500 -1962.3844 -1962.3844 -0.082590865 0.035996927 -6.108429 5.8246594 -1962.3844 0 851600 -1962.3844 -1962.3844 -58.053374 -59.368168 -99.405844 -15.38611 -1962.3844 0 851700 -1962.3844 -1962.3844 -2.661975 -10.131756 4.4089539 -2.2631231 -1962.3844 0 851800 -1962.3844 -1962.3844 -0.24725914 -1.3581931 1.1909828 -0.57456712 -1962.3844 0 851900 -1962.3844 -1962.3844 -1.0735441 -0.054987977 -1.9565921 -1.2090521 -1962.3844 0 852000 -1962.3844 -1962.3844 -0.011405617 -0.025184354 0.01850554 -0.027538036 -1962.3844 0 852100 -1962.3844 -1962.3844 -0.00046836006 -0.0042717242 0.01053114 -0.0076644956 -1962.3844 0 852155 -1962.3844 -1962.3844 0.00018681907 0.00065117945 0.001298736 -0.0013894583 -1962.3844 0 Loop time of 2.55573 on 1 procs for 901 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 = -1962.32151047 -1962.38438528 -1962.38438528 Force two-norm initial, final = 13.4964 2.63207e-06 Force max component initial, final = 12.9301 1.20981e-06 Final line search alpha, max atom move = 1 1.20981e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8343 | 1.8343 | 1.8343 | 0.0 | 71.77 Neigh | 0.37017 | 0.37017 | 0.37017 | 0.0 | 14.48 Comm | 0.080096 | 0.080096 | 0.080096 | 0.0 | 3.13 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.04 Other | | 0.27 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 852155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852155 -1963.2706 -1963.2706 -5524.9242 920.41853 -171.35423 -17323.837 -1963.2706 0 852200 -1963.354 -1963.354 122.44199 190.92675 52.28275 124.11645 -1963.354 0 852300 -1963.3582 -1963.3582 -28.393785 -122.70534 -93.593294 131.11728 -1963.3582 0 852400 -1963.3582 -1963.3582 -7.0508333 1.3259891 -21.917873 -0.56061571 -1963.3582 0 852500 -1963.3582 -1963.3582 -3.2612679 -0.97934652 10.444172 -19.248629 -1963.3582 0 852600 -1963.3582 -1963.3582 0.68816095 0.15794518 -0.27503003 2.1815677 -1963.3582 0 852700 -1963.3582 -1963.3582 0.015047437 -0.13850707 0.15997316 0.023676223 -1963.3582 0 852800 -1963.3582 -1963.3582 0.13036139 -0.11046879 0.080818748 0.4207342 -1963.3582 0 852900 -1963.3582 -1963.3582 0.00013225867 -0.0012380055 0.0021108629 -0.00047608139 -1963.3582 0 852949 -1963.3582 -1963.3582 -3.9718546e-06 -2.0959628e-05 -4.1768097e-06 1.3220874e-05 -1963.3582 0 Loop time of 3.32374 on 1 procs for 794 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 = -1963.27058643 -1963.35822342 -1963.35822342 Force two-norm initial, final = 15.7418 2.11953e-07 Force max component initial, final = 15.0782 5.72034e-08 Final line search alpha, max atom move = 1 5.72034e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2673 | 2.2673 | 2.2673 | 0.0 | 68.21 Neigh | 0.6232 | 0.6232 | 0.6232 | 0.0 | 18.75 Comm | 0.087714 | 0.087714 | 0.087714 | 0.0 | 2.64 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.03 Other | | 0.3443 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 256 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852949 -1964.3863 -1964.3863 -6337.7946 765.5136 -137.49087 -19641.406 -1964.3863 0 853000 -1964.4956 -1964.4956 232.23112 61.921597 355.01832 279.75345 -1964.4956 0 853100 -1964.5016 -1964.5016 34.114965 108.14855 -2.9051373 -2.8985148 -1964.5016 0 853200 -1964.5017 -1964.5017 -45.985839 -67.243609 -49.54361 -21.170299 -1964.5017 0 853300 -1964.5017 -1964.5017 3.4672065 1.6034571 -0.88343203 9.6815945 -1964.5017 0 853400 -1964.5017 -1964.5017 0.51170631 7.7020788 -3.0377083 -3.1292516 -1964.5017 0 853500 -1964.5017 -1964.5017 0.088142383 -0.29027341 0.55509986 -0.00039929791 -1964.5017 0 853600 -1964.5017 -1964.5017 0.018470026 0.15587621 -0.13476349 0.034297358 -1964.5017 0 853700 -1964.5017 -1964.5017 0.011177368 0.008669825 0.0094193745 0.015442905 -1964.5017 0 853800 -1964.5017 -1964.5017 -0.0016521463 -0.0016412023 -0.0019280058 -0.0013872306 -1964.5017 0 853900 -1964.5017 -1964.5017 0.0024711136 0.0035858115 0.0017321999 0.0020953293 -1964.5017 0 854000 -1964.5017 -1964.5017 -7.2862034e-06 3.0479276e-06 4.9664729e-07 -2.5403185e-05 -1964.5017 0 854100 -1964.5017 -1964.5017 -1.4679421e-08 2.1437743e-10 -1.0652983e-08 -3.3599657e-08 -1964.5017 0 854200 -1964.5017 -1964.5017 1.3000804e-07 8.2846141e-08 1.4347782e-07 1.6370015e-07 -1964.5017 0 854205 -1964.5017 -1964.5017 -1.0747969e-08 -3.9744967e-09 -8.2261127e-09 -2.0043298e-08 -1964.5017 0 Loop time of 4.47376 on 1 procs for 1256 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 = -1964.38631227 -1964.50168221 -1964.50168221 Force two-norm initial, final = 17.845 2.7463e-11 Force max component initial, final = 17.0875 1.74374e-11 Final line search alpha, max atom move = 1 1.74374e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4171 | 3.4171 | 3.4171 | 0.0 | 76.38 Neigh | 0.46806 | 0.46806 | 0.46806 | 0.0 | 10.46 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 2.76 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.03 Other | | 0.4634 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 230 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 : 854205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854205 -1965.6673 -1965.6673 -7071.8125 511.21756 12.021111 -21738.676 -1965.6673 0 854300 -1965.81 -1965.81 -123.9858 -108.41019 -115.04358 -148.50362 -1965.81 0 854400 -1965.811 -1965.811 -18.784028 -3.3116166 35.693256 -88.733725 -1965.811 0 854500 -1965.8111 -1965.8111 3.7794275 12.259595 -1.6915873 0.77027463 -1965.8111 0 854600 -1965.8111 -1965.8111 0.55270989 1.3578949 -1.395522 1.6957568 -1965.8111 0 854700 -1965.8111 -1965.8111 1.3869787 3.0050508 -0.38867251 1.5445578 -1965.8111 0 854800 -1965.8111 -1965.8111 -1.220062 -1.600571 -1.3201622 -0.7394527 -1965.8111 0 854900 -1965.8111 -1965.8111 -0.60996471 -0.83961836 -0.28031996 -0.70995582 -1965.8111 0 855000 -1965.8111 -1965.8111 0.0040570375 0.0051712249 0.0030894855 0.003910402 -1965.8111 0 855100 -1965.8111 -1965.8111 0.00028526176 0.00041368715 0.00010837944 0.00033371867 -1965.8111 0 855164 -1965.8111 -1965.8111 2.4994347e-05 1.8545733e-06 4.6085051e-06 6.8519964e-05 -1965.8111 0 Loop time of 3.60735 on 1 procs for 959 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 = -1965.66731443 -1965.81107609 -1965.81107609 Force two-norm initial, final = 19.7465 5.99305e-08 Force max component initial, final = 18.9023 5.95818e-08 Final line search alpha, max atom move = 1 5.95818e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6113 | 2.6113 | 2.6113 | 0.0 | 72.39 Neigh | 0.53227 | 0.53227 | 0.53227 | 0.0 | 14.76 Comm | 0.14071 | 0.14071 | 0.14071 | 0.0 | 3.90 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.03 Other | | 0.3217 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 215 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 : 855164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855164 -1967.0932 -1967.0932 -7750.8422 -57.358531 49.029702 -23244.198 -1967.0932 0 855200 -1967.2515 -1967.2515 -299.13448 -218.71521 -748.62068 69.932452 -1967.2515 0 855300 -1967.2618 -1967.2618 43.570409 -29.007954 133.35711 26.362076 -1967.2618 0 855400 -1967.262 -1967.262 -6.433068 -8.860395 49.920682 -60.359491 -1967.262 0 855500 -1967.262 -1967.262 -10.160437 -2.019294 -13.965761 -14.496255 -1967.262 0 855600 -1967.262 -1967.262 -2.2455051 2.0346427 -1.9460444 -6.8251136 -1967.262 0 855700 -1967.262 -1967.262 -1.2850873 -1.2749859 -2.9274664 0.34719052 -1967.262 0 855800 -1967.262 -1967.262 -0.35137101 -0.79874986 -0.42179156 0.16642838 -1967.262 0 855894 -1967.262 -1967.262 0.0074386728 0.011648486 0.027165928 -0.016498396 -1967.262 0 Loop time of 2.89116 on 1 procs for 730 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 = -1967.0931548 -1967.26201411 -1967.26201411 Force two-norm initial, final = 21.1242 3.82185e-05 Force max component initial, final = 20.2001 2.35956e-05 Final line search alpha, max atom move = 1 2.35956e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9632 | 1.9632 | 1.9632 | 0.0 | 67.90 Neigh | 0.48242 | 0.48242 | 0.48242 | 0.0 | 16.69 Comm | 0.11681 | 0.11681 | 0.11681 | 0.0 | 4.04 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.03 Other | | 0.3276 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 855894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855894 -1968.6185 -1968.6185 -8034.6036 -759.36717 430.40831 -23774.852 -1968.6185 0 855900 -1968.7397 -1968.7397 -4303.993 -5982.971 -5618.8922 -1310.1159 -1968.7397 0 856000 -1968.7979 -1968.7979 -2793.8942 -2923.8228 -4574.6149 -883.24479 -1968.7979 0 856100 -1968.7992 -1968.7992 0.70828226 -54.217798 -41.453086 97.795731 -1968.7992 0 856200 -1968.7993 -1968.7993 -5.0334971 5.6632844 -0.26467709 -20.499099 -1968.7993 0 856300 -1968.7993 -1968.7993 0.48981561 -1.1726647 -1.2720512 3.9141627 -1968.7993 0 856400 -1968.7993 -1968.7993 -1.830964 -3.8732513 6.3892948 -8.0089355 -1968.7993 0 856500 -1968.7993 -1968.7993 0.13059828 0.058728431 0.21689674 0.11616968 -1968.7993 0 856600 -1968.7993 -1968.7993 0.016189299 0.014952109 0.01739163 0.016224159 -1968.7993 0 856700 -1968.7993 -1968.7993 1.8742754e-06 -3.3285978e-06 3.7335033e-05 -2.8383609e-05 -1968.7993 0 856800 -1968.7993 -1968.7993 5.664831e-08 3.256807e-08 2.8026492e-08 1.0935037e-07 -1968.7993 0 856856 -1968.7993 -1968.7993 4.6450915e-08 2.4373616e-08 6.8363108e-08 4.661602e-08 -1968.7993 0 Loop time of 2.70048 on 1 procs for 962 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 = -1968.6185188 -1968.79927359 -1968.79927359 Force two-norm initial, final = 21.6429 1.56053e-10 Force max component initial, final = 20.6489 5.93421e-11 Final line search alpha, max atom move = 1 5.93421e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8775 | 1.8775 | 1.8775 | 0.0 | 69.52 Neigh | 0.50795 | 0.50795 | 0.50795 | 0.0 | 18.81 Comm | 0.092491 | 0.092491 | 0.092491 | 0.0 | 3.43 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.04 Other | | 0.2211 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 296 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856856 -1970.1499 -1970.1499 -7937.3837 -1752.2427 904.52085 -22964.429 -1970.1499 0 856900 -1970.3144 -1970.3144 715.13959 -448.77866 3021.5607 -427.36327 -1970.3144 0 857000 -1970.3213 -1970.3213 313.29087 148.7704 276.52189 514.58031 -1970.3213 0 857100 -1970.3214 -1970.3214 -6.1920188 -11.684327 -5.5638249 -1.3279045 -1970.3214 0 857200 -1970.3215 -1970.3215 -3.1805806 -6.8598561 -1.8864614 -0.79542423 -1970.3215 0 857300 -1970.3215 -1970.3215 2.9531808 -1.8768275 13.395285 -2.6589154 -1970.3215 0 857400 -1970.3215 -1970.3215 -0.12202178 1.3375497 -0.93657954 -0.76703552 -1970.3215 0 857500 -1970.3215 -1970.3215 -1.0116058 -1.5391734 -0.99495381 -0.50069029 -1970.3215 0 857600 -1970.3215 -1970.3215 0.041434431 0.030130317 0.054176688 0.039996289 -1970.3215 0 857700 -1970.3215 -1970.3215 0.0015128061 0.0037339207 -0.004497778 0.0053022756 -1970.3215 0 857800 -1970.3215 -1970.3215 4.8741538e-05 1.7345625e-05 1.1344568e-05 0.00011753442 -1970.3215 0 857900 -1970.3215 -1970.3215 7.831819e-06 9.7194229e-06 1.8537358e-05 -4.7613241e-06 -1970.3215 0 857978 -1970.3215 -1970.3215 1.0070742e-07 7.073422e-08 7.6129701e-09 2.2377508e-07 -1970.3215 0 Loop time of 3.69957 on 1 procs for 1122 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 = -1970.14986063 -1970.32145571 -1970.32145571 Force two-norm initial, final = 20.9805 2.7455e-10 Force max component initial, final = 19.9332 1.94255e-10 Final line search alpha, max atom move = 1 1.94255e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6877 | 2.6877 | 2.6877 | 0.0 | 72.65 Neigh | 0.55471 | 0.55471 | 0.55471 | 0.0 | 14.99 Comm | 0.11633 | 0.11633 | 0.11633 | 0.0 | 3.14 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.04 Other | | 0.3392 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 280 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 : 857978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857978 -1971.5411 -1971.5411 -7096.1003 -2862.9824 1766.6999 -20192.019 -1971.5411 0 858000 -1971.6563 -1971.6563 47.438605 -433.1377 -295.35099 870.8045 -1971.6563 0 858100 -1971.6731 -1971.6731 -116.23371 -110.81509 -67.716582 -170.16947 -1971.6731 0 858200 -1971.6734 -1971.6734 23.236856 11.799112 40.308593 17.602862 -1971.6734 0 858300 -1971.6734 -1971.6734 -1.0564658 29.608802 -20.163289 -12.614911 -1971.6734 0 858400 -1971.6734 -1971.6734 1.7040919 -0.24256865 1.010684 4.3441603 -1971.6734 0 858500 -1971.6734 -1971.6734 0.60485568 0.039623191 -1.3801603 3.1551041 -1971.6734 0 858600 -1971.6734 -1971.6734 -0.059050325 0.29306208 -0.3212693 -0.14894375 -1971.6734 0 858700 -1971.6734 -1971.6734 0.23929159 -1.1566927 0.11745418 1.7571133 -1971.6734 0 858800 -1971.6734 -1971.6734 0.00032119312 -0.010411391 0.0052090942 0.0061658758 -1971.6734 0 858829 -1971.6734 -1971.6734 1.7544047e-05 0.0037895288 -0.0021257835 -0.0016111131 -1971.6734 0 Loop time of 2.27715 on 1 procs for 851 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 = -1971.54114754 -1971.67343522 -1971.67343522 Force two-norm initial, final = 18.627 4.07749e-06 Force max component initial, final = 17.5168 3.28571e-06 Final line search alpha, max atom move = 1 3.28571e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6306 | 1.6306 | 1.6306 | 0.0 | 71.61 Neigh | 0.29856 | 0.29856 | 0.29856 | 0.0 | 13.11 Comm | 0.12 | 0.12 | 0.12 | 0.0 | 5.27 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.04 Other | | 0.2268 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 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 : 858829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858829 -1972.5964 -1972.5964 -5218.5568 -3888.1912 2911.2594 -14678.739 -1972.5964 0 858900 -1972.6654 -1972.6654 -131.02377 -206.93459 52.109902 -238.24662 -1972.6654 0 859000 -1972.6669 -1972.6669 -2.730521 -38.817367 -155.39031 186.01612 -1972.6669 0 859100 -1972.667 -1972.667 3.7769644 5.6274041 13.842272 -8.1387832 -1972.667 0 859200 -1972.667 -1972.667 -8.2491777 -2.9248772 -20.365157 -1.4574992 -1972.667 0 859300 -1972.667 -1972.667 -1.4773265 -1.3759468 5.4101709 -8.4662037 -1972.667 0 859400 -1972.667 -1972.667 0.98617823 0.033035012 0.63966191 2.2858378 -1972.667 0 859500 -1972.667 -1972.667 0.25906896 1.3661439 -0.21966911 -0.36926792 -1972.667 0 859600 -1972.667 -1972.667 -0.007471067 -0.18406362 0.25235899 -0.090708571 -1972.667 0 859700 -1972.667 -1972.667 -0.0033999675 -0.0018395088 -0.0062609741 -0.0020994196 -1972.667 0 859800 -1972.667 -1972.667 -1.406489e-06 -1.2288861e-05 6.6317426e-06 1.4376512e-06 -1972.667 0 859900 -1972.667 -1972.667 -8.7385187e-08 -2.337833e-07 1.0351272e-07 -1.3188497e-07 -1972.667 0 859915 -1972.667 -1972.667 1.2066802e-07 3.1461358e-08 1.1098345e-07 2.1955924e-07 -1972.667 0 Loop time of 3.46085 on 1 procs for 1086 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 = -1972.59644222 -1972.66698465 -1972.66698465 Force two-norm initial, final = 14.0467 2.3272e-10 Force max component initial, final = 12.7279 1.90397e-10 Final line search alpha, max atom move = 1 1.90397e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5897 | 2.5897 | 2.5897 | 0.0 | 74.83 Neigh | 0.35631 | 0.35631 | 0.35631 | 0.0 | 10.30 Comm | 0.12449 | 0.12449 | 0.12449 | 0.0 | 3.60 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.04 Other | | 0.3888 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60258 ave 60258 max 60258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60258 Ave neighs/atom = 519.466 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 : 859915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859915 -1973.1416 -1973.1416 -2944.138 -5020.8183 4002.9674 -7814.5631 -1973.1416 0 860000 -1973.1596 -1973.1596 -194.50043 -19.196416 -247.70858 -316.5963 -1973.1596 0 860100 -1973.1599 -1973.1599 -14.615816 -20.965031 -18.672313 -4.2101026 -1973.1599 0 860200 -1973.1599 -1973.1599 15.482251 19.538693 14.777594 12.130466 -1973.1599 0 860300 -1973.1599 -1973.1599 -1.5166861 -5.716717 -3.9875924 5.1542509 -1973.1599 0 860400 -1973.1599 -1973.1599 -0.79700216 -0.44590917 -0.96326311 -0.9818342 -1973.1599 0 860434 -1973.1599 -1973.1599 0.0048782704 0.0020618095 3.6657511e-05 0.012536344 -1973.1599 0 Loop time of 2.18432 on 1 procs for 519 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 = -1973.14158767 -1973.15990308 -1973.15990308 Force two-norm initial, final = 9.022 3.45247e-05 Force max component initial, final = 6.77377 1.08671e-05 Final line search alpha, max atom move = 1 1.08671e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3727 | 1.3727 | 1.3727 | 0.0 | 62.84 Neigh | 0.5173 | 0.5173 | 0.5173 | 0.0 | 23.68 Comm | 0.06477 | 0.06477 | 0.06477 | 0.0 | 2.97 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.03 Other | | 0.2288 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 218 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860434 -1973.1294 -1973.1294 124.95454 -5189.4258 4955.4952 608.7942 -1973.1294 0 860500 -1973.1305 -1973.1305 52.555366 55.033892 44.817718 57.814487 -1973.1305 0 860600 -1973.1305 -1973.1305 -1.2119813 -1.1503244 1.4500889 -3.9357084 -1973.1305 0 860700 -1973.1305 -1973.1305 -0.21809873 0.22423906 -0.17005358 -0.70848166 -1973.1305 0 860800 -1973.1305 -1973.1305 -0.00011717491 -0.00018597348 -7.3867107e-05 -9.1684151e-05 -1973.1305 0 860900 -1973.1305 -1973.1305 -3.3046523e-05 8.3291539e-05 -9.0192785e-05 -9.2238324e-05 -1973.1305 0 860946 -1973.1305 -1973.1305 -8.4175206e-08 1.6283806e-07 -4.2669794e-07 1.1334261e-08 -1973.1305 0 Loop time of 1.85543 on 1 procs for 512 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 = -1973.12944096 -1973.13050305 -1973.13050305 Force two-norm initial, final = 6.2435 6.98443e-10 Force max component initial, final = 4.49749 3.69729e-10 Final line search alpha, max atom move = 1 3.69729e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5122 | 1.5122 | 1.5122 | 0.0 | 81.50 Neigh | 0.17463 | 0.17463 | 0.17463 | 0.0 | 9.41 Comm | 0.050244 | 0.050244 | 0.050244 | 0.0 | 2.71 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.03 Other | | 0.1176 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60346 ave 60346 max 60346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60346 Ave neighs/atom = 520.224 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 : 860946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860946 -1972.6725 -1972.6725 2557.0848 -5012.8235 5412.1475 7271.9304 -1972.6725 0 861000 -1972.688 -1972.688 -82.797094 186.32489 -60.379603 -374.33657 -1972.688 0 861100 -1972.6887 -1972.6887 26.455204 121.11583 39.11165 -80.861863 -1972.6887 0 861200 -1972.6887 -1972.6887 -26.701997 -1.759953 -46.546479 -31.79956 -1972.6887 0 861300 -1972.6887 -1972.6887 9.7451395 12.416175 7.9924139 8.8268302 -1972.6887 0 861400 -1972.6887 -1972.6887 0.015276916 -0.42293769 2.5372402 -2.0684718 -1972.6887 0 861500 -1972.6887 -1972.6887 -0.014213741 -0.050838229 0.040905223 -0.032708216 -1972.6887 0 861600 -1972.6887 -1972.6887 -0.029909461 -0.059861056 -0.0030891889 -0.026778137 -1972.6887 0 861700 -1972.6887 -1972.6887 0.0051206459 0.0016542227 0.0030075576 0.010700157 -1972.6887 0 861795 -1972.6887 -1972.6887 -3.8314672e-06 -3.7929517e-06 -3.6477626e-06 -4.0536873e-06 -1972.6887 0 Loop time of 2.97657 on 1 procs for 849 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 = -1972.67249833 -1972.68868927 -1972.68868927 Force two-norm initial, final = 9.21867 6.37953e-09 Force max component initial, final = 6.30237 3.51304e-09 Final line search alpha, max atom move = 1 3.51304e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0884 | 2.0884 | 2.0884 | 0.0 | 70.16 Neigh | 0.48847 | 0.48847 | 0.48847 | 0.0 | 16.41 Comm | 0.077172 | 0.077172 | 0.077172 | 0.0 | 2.59 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.03 Other | | 0.3215 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60290 ave 60290 max 60290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60290 Ave neighs/atom = 519.741 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 : 861795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861795 -1971.9694 -1971.9694 4127.5069 -4468.1158 5386.861 11463.776 -1971.9694 0 861800 -1971.9923 -1971.9923 -7156.5106 -11928.056 533.33827 -10074.814 -1971.9923 0 861900 -1972.0062 -1972.0062 -108.5875 -236.87674 -6.2997518 -82.586026 -1972.0062 0 862000 -1972.0064 -1972.0064 3.2719399 4.3833612 4.4753782 0.9570802 -1972.0064 0 862100 -1972.0064 -1972.0064 -0.79962597 2.0884844 -6.382924 1.8955616 -1972.0064 0 862200 -1972.0064 -1972.0064 1.4597514 1.4062225 1.3828348 1.590197 -1972.0064 0 862300 -1972.0064 -1972.0064 0.053505613 -0.11241639 0.13591979 0.13701344 -1972.0064 0 862327 -1972.0064 -1972.0064 -0.012561121 -0.074423849 0.051885534 -0.015145047 -1972.0064 0 Loop time of 1.88351 on 1 procs for 532 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 = -1971.96941381 -1972.00642754 -1972.00642754 Force two-norm initial, final = 12.0922 0.00011874 Force max component initial, final = 9.93672 6.45383e-05 Final line search alpha, max atom move = 1 6.45383e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2253 | 1.2253 | 1.2253 | 0.0 | 65.05 Neigh | 0.44398 | 0.44398 | 0.44398 | 0.0 | 23.57 Comm | 0.065501 | 0.065501 | 0.065501 | 0.0 | 3.48 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.03 Other | | 0.148 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 862327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862327 -1971.1975 -1971.1975 4652.412 -3824.7094 4849.9055 12932.04 -1971.1975 0 862400 -1971.2428 -1971.2428 76.693417 58.059482 204.28731 -32.266545 -1971.2428 0 862500 -1971.2437 -1971.2437 -0.71488151 12.39661 -57.963943 43.422688 -1971.2437 0 862600 -1971.2437 -1971.2437 19.918054 21.87428 21.244761 16.635121 -1971.2437 0 862700 -1971.2437 -1971.2437 0.013252229 -0.16963677 0.093902212 0.11549125 -1971.2437 0 862800 -1971.2437 -1971.2437 0.024940947 0.025519189 0.25374227 -0.20443862 -1971.2437 0 862900 -1971.2437 -1971.2437 5.5357144e-05 0.0004063643 -1.2205254e-05 -0.00022808761 -1971.2437 0 863000 -1971.2437 -1971.2437 1.1918965e-05 1.8228221e-05 3.4535829e-06 1.407509e-05 -1971.2437 0 863100 -1971.2437 -1971.2437 4.0686993e-08 -1.9333979e-07 3.913056e-08 2.7627021e-07 -1971.2437 0 863149 -1971.2437 -1971.2437 2.3567783e-08 7.0352122e-08 -4.2166777e-08 4.2518003e-08 -1971.2437 0 Loop time of 2.67202 on 1 procs for 822 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 = -1971.19751963 -1971.24366439 -1971.24366439 Force two-norm initial, final = 12.9578 8.75732e-11 Force max component initial, final = 11.212 6.1021e-11 Final line search alpha, max atom move = 1 6.1021e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.948 | 1.948 | 1.948 | 0.0 | 72.90 Neigh | 0.29229 | 0.29229 | 0.29229 | 0.0 | 10.94 Comm | 0.1114 | 0.1114 | 0.1114 | 0.0 | 4.17 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.03 Other | | 0.3192 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 Neighbor list builds = 169 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 : 863149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863149 -1970.4706 -1970.4706 4477.4478 -3126.557 4073.3274 12485.573 -1970.4706 0 863200 -1970.5118 -1970.5118 -45.802434 -116.30837 -30.410497 9.3115658 -1970.5118 0 863300 -1970.5131 -1970.5131 18.518336 21.60944 5.1265452 28.819024 -1970.5131 0 863400 -1970.5131 -1970.5131 -20.898362 -17.171093 -22.182409 -23.341585 -1970.5131 0 863500 -1970.5131 -1970.5131 1.3874533 1.1868471 1.098238 1.8772747 -1970.5131 0 863600 -1970.5131 -1970.5131 0.48074708 0.20266 0.51026341 0.72931784 -1970.5131 0 863700 -1970.5131 -1970.5131 0.041479283 0.062098127 0.20206798 -0.13972826 -1970.5131 0 863800 -1970.5131 -1970.5131 -0.040532006 -0.032304483 -0.02686596 -0.062425577 -1970.5131 0 863837 -1970.5131 -1970.5131 -0.019032009 0.028709565 -0.018713405 -0.067092186 -1970.5131 0 Loop time of 2.53373 on 1 procs for 688 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.47062727 -1970.51309442 -1970.51309442 Force two-norm initial, final = 12.2264 9.58583e-05 Force max component initial, final = 10.8278 5.81813e-05 Final line search alpha, max atom move = 1 5.81813e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8523 | 1.8523 | 1.8523 | 0.0 | 73.11 Neigh | 0.39749 | 0.39749 | 0.39749 | 0.0 | 15.69 Comm | 0.077895 | 0.077895 | 0.077895 | 0.0 | 3.07 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.016338 | 0.016338 | 0.016338 | 0.0 | 0.64 Other | | 0.1895 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60170 ave 60170 max 60170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60170 Ave neighs/atom = 518.707 Neighbor list builds = 198 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863837 -1969.8515 -1969.8515 3868.996 -2459.2674 3281.0126 10785.243 -1969.8515 0 863900 -1969.8821 -1969.8821 -771.94019 -1135.3634 42.909993 -1223.3671 -1969.8821 0 864000 -1969.8829 -1969.8829 -37.843118 -1.7999027 -76.361083 -35.368369 -1969.8829 0 864100 -1969.8829 -1969.8829 3.7057558 6.1206414 -13.411673 18.408299 -1969.8829 0 864200 -1969.8829 -1969.8829 1.4962066 1.9660337 1.0680153 1.4545707 -1969.8829 0 864295 -1969.8829 -1969.8829 -0.28509872 -0.21753873 -0.31902755 -0.31872987 -1969.8829 0 Loop time of 1.34444 on 1 procs for 458 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 = -1969.85145327 -1969.88292679 -1969.88292679 Force two-norm initial, final = 10.4566 0.000505546 Force max component initial, final = 9.3557 0.000276793 Final line search alpha, max atom move = 1 0.000276793 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87969 | 0.87969 | 0.87969 | 0.0 | 65.43 Neigh | 0.3253 | 0.3253 | 0.3253 | 0.0 | 24.20 Comm | 0.047747 | 0.047747 | 0.047747 | 0.0 | 3.55 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.04 Other | | 0.0911 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 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 : 864295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864295 -1969.374 -1969.374 3059.9377 -1704.1474 2473.338 8410.6225 -1969.374 0 864300 -1969.3858 -1969.3858 -6060.5435 -7638.9747 -2737.8642 -7804.7916 -1969.3858 0 864400 -1969.3931 -1969.3931 82.015926 234.05373 -196.34729 208.34134 -1969.3931 0 864500 -1969.3932 -1969.3932 -1.5086921 -3.9929133 -23.730271 23.197109 -1969.3932 0 864600 -1969.3932 -1969.3932 1.027469 2.1019775 2.245285 -1.2648555 -1969.3932 0 864700 -1969.3932 -1969.3932 0.41339276 3.2118282 -1.406839 -0.56481091 -1969.3932 0 864800 -1969.3932 -1969.3932 -0.1191251 -0.27921808 -0.16746463 0.089307425 -1969.3932 0 864900 -1969.3932 -1969.3932 -0.0036252956 -0.031819907 0.03025625 -0.0093122302 -1969.3932 0 864983 -1969.3932 -1969.3932 0.0038815224 0.0026154157 0.0068903294 0.0021388223 -1969.3932 0 Loop time of 2.1555 on 1 procs for 688 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 = -1969.37400104 -1969.39319398 -1969.39319398 Force two-norm initial, final = 8.09562 9.07736e-06 Force max component initial, final = 7.2975 5.97936e-06 Final line search alpha, max atom move = 1 5.97936e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5917 | 1.5917 | 1.5917 | 0.0 | 73.85 Neigh | 0.26556 | 0.26556 | 0.26556 | 0.0 | 12.32 Comm | 0.11853 | 0.11853 | 0.11853 | 0.0 | 5.50 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.03 Other | | 0.1787 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 864983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864983 -1969.0542 -1969.0542 1962.2865 -1295.7386 1569.5807 5613.0172 -1969.0542 0 865000 -1969.0617 -1969.0617 -602.59568 -825.87719 282.24139 -1264.1512 -1969.0617 0 865100 -1969.0629 -1969.0629 7.6727224 14.146257 -87.855498 96.727408 -1969.0629 0 865200 -1969.063 -1969.063 -1.8243414 -2.498649 -2.0276229 -0.94675231 -1969.063 0 865300 -1969.063 -1969.063 0.72524928 1.5291431 -2.0264225 2.6730273 -1969.063 0 865400 -1969.063 -1969.063 -3.699384 -9.1252811 2.1091287 -4.0819997 -1969.063 0 865500 -1969.063 -1969.063 0.03647841 -0.13030683 0.10019696 0.1395451 -1969.063 0 865600 -1969.063 -1969.063 0.22344863 0.58737632 -0.45121076 0.53418032 -1969.063 0 865700 -1969.063 -1969.063 0.0037623837 0.010122592 0.0095468692 -0.0083823107 -1969.063 0 865800 -1969.063 -1969.063 0.00052234157 0.0010233609 0.00097448948 -0.00043082565 -1969.063 0 865820 -1969.063 -1969.063 -3.4734656e-05 0.00034476631 0.00034948683 -0.00079845711 -1969.063 0 Loop time of 2.54667 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 = -1969.05424973 -1969.06295805 -1969.06295805 Force two-norm initial, final = 5.41225 9.59562e-07 Force max component initial, final = 4.87105 6.92901e-07 Final line search alpha, max atom move = 1 6.92901e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9066 | 1.9066 | 1.9066 | 0.0 | 74.87 Neigh | 0.29909 | 0.29909 | 0.29909 | 0.0 | 11.74 Comm | 0.081052 | 0.081052 | 0.081052 | 0.0 | 3.18 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.04 Other | | 0.2586 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 865820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865820 -1968.9006 -1968.9006 960.67901 -603.45316 746.65563 2738.8346 -1968.9006 0 865900 -1968.9027 -1968.9027 -28.411453 -68.66939 13.32528 -29.89025 -1968.9027 0 866000 -1968.9027 -1968.9027 0.56853749 1.4578119 -4.2888709 4.5366714 -1968.9027 0 866100 -1968.9027 -1968.9027 3.9935911 0.60363583 3.8578673 7.5192702 -1968.9027 0 866200 -1968.9027 -1968.9027 0.24907673 0.195291 0.39627138 0.15566779 -1968.9027 0 866300 -1968.9027 -1968.9027 -0.23258104 -0.30087719 -0.20916698 -0.18769894 -1968.9027 0 866400 -1968.9027 -1968.9027 -0.056174556 -0.052504692 -0.07355586 -0.042463114 -1968.9027 0 866500 -1968.9027 -1968.9027 -0.0010380057 -0.0013393581 -0.00058237347 -0.0011922857 -1968.9027 0 866600 -1968.9027 -1968.9027 3.2427258e-07 4.7156822e-07 -8.0916113e-08 5.8216564e-07 -1968.9027 0 866646 -1968.9027 -1968.9027 1.20853e-07 1.1094434e-06 -2.0342637e-07 -5.4345806e-07 -1968.9027 0 Loop time of 2.85912 on 1 procs for 826 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 = -1968.9006078 -1968.90269843 -1968.90269843 Force two-norm initial, final = 2.63115 1.09962e-09 Force max component initial, final = 2.37709 9.62981e-10 Final line search alpha, max atom move = 1 9.62981e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2949 | 2.2949 | 2.2949 | 0.0 | 80.27 Neigh | 0.16333 | 0.16333 | 0.16333 | 0.0 | 5.71 Comm | 0.12925 | 0.12925 | 0.12925 | 0.0 | 4.52 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.03 Other | | 0.2704 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 866646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866646 -1968.9143 -1968.9143 32.88866 68.024122 98.700437 -68.058577 -1968.9143 0 866700 -1968.9143 -1968.9143 0.14616276 -0.60902866 1.6376995 -0.59018253 -1968.9143 0 866800 -1968.9143 -1968.9143 -0.39851292 -0.26012746 -0.60148391 -0.33392738 -1968.9143 0 866900 -1968.9143 -1968.9143 0.016131345 0.040233181 -0.032203185 0.04036404 -1968.9143 0 866968 -1968.9143 -1968.9143 1.9139582e-05 -2.5775861e-05 -0.00028318911 0.00036638372 -1968.9143 0 Loop time of 1.02137 on 1 procs for 322 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 = -1968.91428122 -1968.91428567 -1968.91428567 Force two-norm initial, final = 0.125746 5.74886e-07 Force max component initial, final = 0.0856693 3.18012e-07 Final line search alpha, max atom move = 1 3.18012e-07 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79823 | 0.79823 | 0.79823 | 0.0 | 78.15 Neigh | 0.030424 | 0.030424 | 0.030424 | 0.0 | 2.98 Comm | 0.021147 | 0.021147 | 0.021147 | 0.0 | 2.07 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.03 Other | | 0.1711 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866968 -1969.0962 -1969.0962 -1146.7736 533.1154 -867.77214 -3105.664 -1969.0962 0 867000 -1969.0986 -1969.0986 -124.50842 238.59727 -530.87859 -81.243929 -1969.0986 0 867100 -1969.0988 -1969.0988 30.559538 96.15146 3.0187364 -7.4915838 -1969.0988 0 867200 -1969.0988 -1969.0988 0.47003106 -0.30590254 0.47746856 1.2385272 -1969.0988 0 867300 -1969.0988 -1969.0988 3.4745082 2.4809401 6.5230245 1.4195601 -1969.0988 0 867400 -1969.0988 -1969.0988 0.18146934 -0.11551196 0.56266338 0.097256612 -1969.0988 0 867448 -1969.0988 -1969.0988 0.31930291 0.24611107 0.47103955 0.24075811 -1969.0988 0 Loop time of 1.65008 on 1 procs for 480 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 = -1969.09616141 -1969.09879075 -1969.09879075 Force two-norm initial, final = 2.95525 0.000685847 Force max component initial, final = 2.69564 0.000408823 Final line search alpha, max atom move = 1 0.000408823 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.199 | 1.199 | 1.199 | 0.0 | 72.67 Neigh | 0.25031 | 0.25031 | 0.25031 | 0.0 | 15.17 Comm | 0.050022 | 0.050022 | 0.050022 | 0.0 | 3.03 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.04 Other | | 0.15 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 134 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 : 867448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867448 -1969.443 -1969.443 -1978.4356 1316.177 -1587.186 -5664.2978 -1969.443 0 867500 -1969.452 -1969.452 -62.985111 -85.032682 -60.488886 -43.433764 -1969.452 0 867600 -1969.4523 -1969.4523 4.3388408 2.7093159 7.5751865 2.7320201 -1969.4523 0 867700 -1969.4523 -1969.4523 1.6394956 1.6402991 0.33026762 2.9479201 -1969.4523 0 867800 -1969.4523 -1969.4523 -1.1919303 -2.4797479 4.9470861 -6.0431293 -1969.4523 0 867900 -1969.4523 -1969.4523 -0.24140382 -0.093406783 -0.26139393 -0.36941074 -1969.4523 0 868000 -1969.4523 -1969.4523 -0.1714191 0.025638427 -0.36290331 -0.1769924 -1969.4523 0 868100 -1969.4523 -1969.4523 -0.099238001 -0.069925762 -0.24640804 0.018619802 -1969.4523 0 868200 -1969.4523 -1969.4523 0.33272286 -0.015777666 0.90476069 0.10918555 -1969.4523 0 868300 -1969.4523 -1969.4523 0.10941141 0.075653838 0.074631702 0.1779487 -1969.4523 0 868400 -1969.4523 -1969.4523 0.013395436 0.023909242 0.024250407 -0.0079733396 -1969.4523 0 868498 -1969.4523 -1969.4523 0.011029199 0.012256272 -0.0077904637 0.028621789 -1969.4523 0 Loop time of 3.91896 on 1 procs for 1050 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 = -1969.44297325 -1969.4523115 -1969.4523115 Force two-norm initial, final = 5.46062 4.56733e-05 Force max component initial, final = 4.9161 2.48416e-05 Final line search alpha, max atom move = 1 2.48416e-05 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1031 | 3.1031 | 3.1031 | 0.0 | 79.18 Neigh | 0.30903 | 0.30903 | 0.30903 | 0.0 | 7.89 Comm | 0.16918 | 0.16918 | 0.16918 | 0.0 | 4.32 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.03 Other | | 0.3361 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868498 -1969.9445 -1969.9445 -2900.7037 1744.6878 -2340.304 -8106.4949 -1969.9445 0 868500 -1969.9458 -1969.9458 -1368.0858 -2454.6447 -1665.5832 15.970396 -1969.9458 0 868600 -1969.9639 -1969.9639 -41.780777 39.027924 -98.293538 -66.076719 -1969.9639 0 868700 -1969.9639 -1969.9639 -3.5870993 -4.8502145 -3.1222121 -2.7888712 -1969.9639 0 868800 -1969.9639 -1969.9639 5.6060465 4.6517551 4.3875509 7.7788337 -1969.9639 0 868900 -1969.9639 -1969.9639 0.04894104 0.30504988 -0.05330172 -0.10492504 -1969.9639 0 869000 -1969.9639 -1969.9639 0.55166591 0.25540603 0.41137204 0.98821964 -1969.9639 0 869053 -1969.9639 -1969.9639 0.021774545 -0.015938971 0.1123818 -0.031119197 -1969.9639 0 Loop time of 1.7011 on 1 procs for 555 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 = -1969.94445577 -1969.96392699 -1969.96392699 Force two-norm initial, final = 7.80617 0.000104872 Force max component initial, final = 7.03481 9.75092e-05 Final line search alpha, max atom move = 1 9.75092e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1564 | 1.1564 | 1.1564 | 0.0 | 67.98 Neigh | 0.2552 | 0.2552 | 0.2552 | 0.0 | 15.00 Comm | 0.078721 | 0.078721 | 0.078721 | 0.0 | 4.63 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.04 Other | | 0.2099 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 177 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 : 869053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869053 -1970.5808 -1970.5808 -3671.1847 2268.995 -3110.0853 -10172.464 -1970.5808 0 869100 -1970.6103 -1970.6103 -374.32625 -541.6747 -390.40104 -190.90301 -1970.6103 0 869200 -1970.6118 -1970.6118 -44.133876 -350.65169 -1.8254227 220.07548 -1970.6118 0 869300 -1970.6118 -1970.6118 7.8838509 20.675122 -14.128648 17.105078 -1970.6118 0 869400 -1970.6118 -1970.6118 3.864918 1.6848424 5.6537436 4.2561678 -1970.6118 0 869500 -1970.6118 -1970.6118 2.5452097 -1.4463074 -0.77539667 9.8573332 -1970.6118 0 869600 -1970.6118 -1970.6118 -0.14820738 -0.25155508 -0.13042834 -0.062638725 -1970.6118 0 869700 -1970.6118 -1970.6118 -0.029102461 -0.066556478 -0.10687965 0.086128745 -1970.6118 0 869746 -1970.6118 -1970.6118 -0.02290463 -0.04277883 -0.095567101 0.069632039 -1970.6118 0 Loop time of 1.83884 on 1 procs for 693 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 = -1970.58082285 -1970.61184346 -1970.61184346 Force two-norm initial, final = 9.84698 0.000115968 Force max component initial, final = 8.82599 8.29017e-05 Final line search alpha, max atom move = 1 8.29017e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2917 | 1.2917 | 1.2917 | 0.0 | 70.24 Neigh | 0.31454 | 0.31454 | 0.31454 | 0.0 | 17.11 Comm | 0.059137 | 0.059137 | 0.059137 | 0.0 | 3.22 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.05 Other | | 0.1724 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 869746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869746 -1971.3145 -1971.3145 -4103.1406 2883.9086 -3794.1622 -11399.168 -1971.3145 0 869800 -1971.3535 -1971.3535 112.45533 -59.258544 165.23398 231.39055 -1971.3535 0 869900 -1971.3549 -1971.3549 8.6201183 9.1286876 0.59679245 16.134875 -1971.3549 0 870000 -1971.355 -1971.355 8.3884844 15.613032 2.6698549 6.8825664 -1971.355 0 870100 -1971.355 -1971.355 -3.4468097 -0.42921182 -5.9630067 -3.9482105 -1971.355 0 870200 -1971.355 -1971.355 -0.24380304 -0.29203054 -0.65754043 0.21816185 -1971.355 0 870300 -1971.355 -1971.355 0.015230265 -0.10210852 0.17609146 -0.028292143 -1971.355 0 870400 -1971.355 -1971.355 -0.082376479 -0.0017134638 -0.20838325 -0.037032721 -1971.355 0 870500 -1971.355 -1971.355 0.0081788846 0.0028898961 0.0052839697 0.016362788 -1971.355 0 870600 -1971.355 -1971.355 -3.7499498e-07 -1.8027569e-06 -1.0671402e-06 1.7449122e-06 -1971.355 0 870603 -1971.355 -1971.355 1.4616813e-06 1.6669941e-06 1.2222807e-06 1.4957691e-06 -1971.355 0 Loop time of 2.60702 on 1 procs for 857 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 = -1971.31448295 -1971.35496106 -1971.35496106 Force two-norm initial, final = 11.1834 2.76173e-09 Force max component initial, final = 9.88799 1.44545e-09 Final line search alpha, max atom move = 1 1.44545e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8867 | 1.8867 | 1.8867 | 0.0 | 72.37 Neigh | 0.34272 | 0.34272 | 0.34272 | 0.0 | 13.15 Comm | 0.1134 | 0.1134 | 0.1134 | 0.0 | 4.35 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.04 Other | | 0.2629 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 870603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870603 -1972.0774 -1972.0774 -4154.8421 3551.9139 -4416.2724 -11600.168 -1972.0774 0 870700 -1972.1189 -1972.1189 -516.04342 -39.860281 -817.3169 -690.95309 -1972.1189 0 870800 -1972.12 -1972.12 11.249931 20.291408 4.9160028 8.5423833 -1972.12 0 870900 -1972.12 -1972.12 4.1398297 -6.3030236 7.3197448 11.402768 -1972.12 0 871000 -1972.12 -1972.12 -0.19352489 0.091630672 -1.4769641 0.80475875 -1972.12 0 871100 -1972.12 -1972.12 2.5696745 3.9276044 1.8935959 1.8878233 -1972.12 0 871200 -1972.12 -1972.12 0.46422631 0.34163843 0.92576836 0.12527214 -1972.12 0 871300 -1972.12 -1972.12 1.4233071 0.92003307 1.242311 2.1075773 -1972.12 0 871400 -1972.12 -1972.12 0.55805884 0.49477379 0.36582569 0.81357704 -1972.12 0 871500 -1972.12 -1972.12 0.077763394 0.05938786 0.00895061 0.16495171 -1972.12 0 871600 -1972.12 -1972.12 0.014953072 0.0028536945 -0.038104556 0.080110076 -1972.12 0 871700 -1972.12 -1972.12 -0.0008196234 -0.0062126537 -0.0086557782 0.012409562 -1972.12 0 871800 -1972.12 -1972.12 4.2404189e-06 1.3203195e-05 7.7113955e-06 -8.193334e-06 -1972.12 0 871819 -1972.12 -1972.12 -4.6987377e-06 -4.4820719e-05 -1.0550825e-05 4.1275331e-05 -1972.12 0 Loop time of 2.7394 on 1 procs for 1216 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 = -1972.07737424 -1972.12004321 -1972.12004321 Force two-norm initial, final = 11.6656 5.3929e-08 Force max component initial, final = 10.0597 3.88517e-08 Final line search alpha, max atom move = 1 3.88517e-08 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.087 | 2.087 | 2.087 | 0.0 | 76.18 Neigh | 0.32127 | 0.32127 | 0.32127 | 0.0 | 11.73 Comm | 0.091277 | 0.091277 | 0.091277 | 0.0 | 3.33 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.05 Other | | 0.2383 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60069 ave 60069 max 60069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60069 Ave neighs/atom = 517.836 Neighbor list builds = 199 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 : 871819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871819 -1972.7552 -1972.7552 -3608.3915 4184.9096 -4887.3589 -10122.725 -1972.7552 0 871900 -1972.7874 -1972.7874 -2.4369589 147.7983 -191.14298 36.033803 -1972.7874 0 872000 -1972.788 -1972.788 12.576482 -1.2905528 -2.3855133 41.405511 -1972.788 0 872100 -1972.7881 -1972.7881 -2.5729792 -1.599889 -4.7781945 -1.3408542 -1972.7881 0 872200 -1972.7881 -1972.7881 -1.2628355 -1.2349509 -1.1943061 -1.3592494 -1972.7881 0 872300 -1972.7881 -1972.7881 -0.019461601 0.50776851 0.025723535 -0.59187685 -1972.7881 0 872400 -1972.7881 -1972.7881 -0.043136027 -0.1644914 0.01422871 0.020854605 -1972.7881 0 872500 -1972.7881 -1972.7881 -0.019244053 -0.0097113448 0.0079129311 -0.055933744 -1972.7881 0 872600 -1972.7881 -1972.7881 0.0022063042 0.0028368237 0.0016096848 0.002172404 -1972.7881 0 872700 -1972.7881 -1972.7881 4.0825561e-06 3.7178626e-06 3.7558955e-06 4.7739103e-06 -1972.7881 0 872773 -1972.7881 -1972.7881 -1.9045757e-07 -1.6148251e-07 -3.7468737e-08 -3.7242146e-07 -1972.7881 0 Loop time of 3.03453 on 1 procs for 954 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 = -1972.75524081 -1972.78809109 -1972.78809109 Force two-norm initial, final = 10.7909 6.79616e-10 Force max component initial, final = 8.77609 3.22898e-10 Final line search alpha, max atom move = 1 3.22898e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1824 | 2.1824 | 2.1824 | 0.0 | 71.92 Neigh | 0.487 | 0.487 | 0.487 | 0.0 | 16.05 Comm | 0.13997 | 0.13997 | 0.13997 | 0.0 | 4.61 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.03 Other | | 0.2239 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60045 ave 60045 max 60045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60045 Ave neighs/atom = 517.629 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 : 872773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872773 -1973.1825 -1973.1825 -2201.2426 4748.6057 -5059.8367 -6292.4968 -1973.1825 0 872800 -1973.1945 -1973.1945 -6.0847193 -332.13017 -55.419281 369.29529 -1973.1945 0 872900 -1973.1957 -1973.1957 9.3234784 -20.625387 -19.701259 68.297082 -1973.1957 0 873000 -1973.1957 -1973.1957 1.9381695 2.6921835 1.1625596 1.9597654 -1973.1957 0 873100 -1973.1958 -1973.1958 0.054372487 -0.04492358 0.26783848 -0.059797436 -1973.1958 0 873200 -1973.1958 -1973.1958 0.15117211 0.071855838 -0.16741717 0.54907765 -1973.1958 0 873300 -1973.1958 -1973.1958 -0.0017941721 -0.00031840983 -0.0028262308 -0.0022378758 -1973.1958 0 873400 -1973.1958 -1973.1958 -5.6488019e-07 -2.8183172e-05 2.0091839e-05 6.396692e-06 -1973.1958 0 873500 -1973.1958 -1973.1958 -7.6697285e-08 -2.3026932e-08 -6.6750766e-08 -1.4031416e-07 -1973.1958 0 873502 -1973.1958 -1973.1958 -1.2627089e-08 -3.8309093e-08 -2.4155447e-08 2.4583273e-08 -1973.1958 0 Loop time of 2.52539 on 1 procs for 729 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 = -1973.18247554 -1973.19575009 -1973.19575009 Force two-norm initial, final = 8.31762 6.638e-11 Force max component initial, final = 5.45421 3.31934e-11 Final line search alpha, max atom move = 1 3.31934e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8061 | 1.8061 | 1.8061 | 0.0 | 71.52 Neigh | 0.3502 | 0.3502 | 0.3502 | 0.0 | 13.87 Comm | 0.080148 | 0.080148 | 0.080148 | 0.0 | 3.17 Output | 0.01242 | 0.01242 | 0.01242 | 0.0 | 0.49 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.03 Other | | 0.2757 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 873502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873502 -1973.1716 -1973.1716 181.74703 5131.2238 -4824.6699 238.68726 -1973.1716 0 873600 -1973.1725 -1973.1725 0.10165772 -5.3128907 2.0818612 3.5360026 -1973.1725 0 873700 -1973.1725 -1973.1725 0.068609617 0.036198266 -0.055067189 0.22469777 -1973.1725 0 873800 -1973.1725 -1973.1725 0.12527024 0.12963911 0.10299072 0.14318089 -1973.1725 0 873900 -1973.1725 -1973.1725 0.0034767117 0.012484195 0.0039650187 -0.0060190785 -1973.1725 0 874000 -1973.1725 -1973.1725 1.6148202e-05 -0.00024820151 0.00016092953 0.00013571659 -1973.1725 0 874053 -1973.1725 -1973.1725 -7.0037789e-06 -6.6375373e-06 -1.1294071e-05 -3.0797287e-06 -1973.1725 0 Loop time of 1.27157 on 1 procs for 551 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 = -1973.17159887 -1973.17252231 -1973.17252231 Force two-norm initial, final = 6.108 1.17354e-08 Force max component initial, final = 4.44707 9.79033e-09 Final line search alpha, max atom move = 1 9.79033e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 79.33 Neigh | 0.04274 | 0.04274 | 0.04274 | 0.0 | 3.36 Comm | 0.030475 | 0.030475 | 0.030475 | 0.0 | 2.40 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.04 Other | | 0.1889 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 874053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874053 -1972.5957 -1972.5957 3366.6934 5121.948 -4094.1409 9072.2733 -1972.5957 0 874100 -1972.6183 -1972.6183 -150.28322 151.75265 302.53195 -905.13426 -1972.6183 0 874200 -1972.6193 -1972.6193 -31.714484 5.6224375 -44.735934 -56.029955 -1972.6193 0 874300 -1972.6193 -1972.6193 -14.776999 3.3600456 -20.574171 -27.116873 -1972.6193 0 874400 -1972.6193 -1972.6193 1.7940792 16.037451 -0.69710701 -9.9581066 -1972.6193 0 874500 -1972.6193 -1972.6193 -1.7343786 -0.85491555 0.15571243 -4.5039326 -1972.6193 0 874552 -1972.6193 -1972.6193 0.20495027 0.24167678 -0.0070894006 0.38026343 -1972.6193 0 Loop time of 1.79342 on 1 procs for 499 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 = -1972.59568782 -1972.61929793 -1972.61929793 Force two-norm initial, final = 10.0344 0.00045164 Force max component initial, final = 7.86272 0.000329548 Final line search alpha, max atom move = 1 0.000329548 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1728 | 1.1728 | 1.1728 | 0.0 | 65.40 Neigh | 0.33794 | 0.33794 | 0.33794 | 0.0 | 18.84 Comm | 0.088611 | 0.088611 | 0.088611 | 0.0 | 4.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.03 Other | | 0.1934 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 874552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874552 -1971.4872 -1971.4872 6421.3873 4491.5007 -3078.3749 17851.036 -1971.4872 0 874600 -1971.5703 -1971.5703 259.86431 300.58203 350.33298 128.67791 -1971.5703 0 874700 -1971.5732 -1971.5732 -218.04425 -272.10529 -78.010197 -304.01727 -1971.5732 0 874800 -1971.5732 -1971.5732 -6.3290607 -13.718787 -50.694249 45.425854 -1971.5732 0 874900 -1971.5733 -1971.5733 -1.2133315 -8.5841035 4.3429055 0.60120335 -1971.5733 0 875000 -1971.5733 -1971.5733 -0.39949665 -0.32499117 -0.97008194 0.096583151 -1971.5733 0 875100 -1971.5733 -1971.5733 -0.20647309 0.20461905 -0.49795927 -0.32607906 -1971.5733 0 875200 -1971.5733 -1971.5733 -0.084055345 0.20286771 -0.04796542 -0.40706832 -1971.5733 0 875300 -1971.5733 -1971.5733 -0.017806972 -0.043552945 0.081921644 -0.091789615 -1971.5733 0 875400 -1971.5733 -1971.5733 -2.2307467e-05 0.00011857684 -0.00021994576 3.4446519e-05 -1971.5733 0 875500 -1971.5733 -1971.5733 -5.3765736e-07 -9.304401e-08 1.2695061e-06 -2.7894341e-06 -1971.5733 0 875544 -1971.5733 -1971.5733 -1.9311232e-06 9.7771078e-07 6.2783984e-06 -1.3049479e-05 -1971.5733 0 Loop time of 3.44271 on 1 procs for 992 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 = -1971.48720127 -1971.57325363 -1971.57325363 Force two-norm initial, final = 16.9657 1.27904e-08 Force max component initial, final = 15.474 1.13108e-08 Final line search alpha, max atom move = 1 1.13108e-08 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5283 | 2.5283 | 2.5283 | 0.0 | 73.44 Neigh | 0.43177 | 0.43177 | 0.43177 | 0.0 | 12.54 Comm | 0.11097 | 0.11097 | 0.11097 | 0.0 | 3.22 Output | 0.023632 | 0.023632 | 0.023632 | 0.0 | 0.69 Modify | 0.01331 | 0.01331 | 0.01331 | 0.0 | 0.39 Other | | 0.3347 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 184 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 : 875544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875544 -1970.03 -1970.03 8794.5479 3432.5646 -1993.4277 24944.507 -1970.03 0 875600 -1970.1835 -1970.1835 -430.75844 -1649.9253 859.82519 -502.17524 -1970.1835 0 875700 -1970.1886 -1970.1886 -25.447155 -37.25831 -15.2554 -23.827756 -1970.1886 0 875800 -1970.1886 -1970.1886 35.23209 66.831762 19.759587 19.104922 -1970.1886 0 875900 -1970.1886 -1970.1886 0.18006293 0.22310547 -0.7151324 1.0322157 -1970.1886 0 876000 -1970.1886 -1970.1886 0.001497408 0.3000406 -0.26056976 -0.034978611 -1970.1886 0 876100 -1970.1886 -1970.1886 0.093979485 0.015889508 0.33164106 -0.065592114 -1970.1886 0 876200 -1970.1886 -1970.1886 -0.093485399 -0.0057436014 -0.19748183 -0.077230762 -1970.1886 0 876208 -1970.1886 -1970.1886 -0.18946034 -0.35324174 -0.099610482 -0.1155288 -1970.1886 0 Loop time of 1.70684 on 1 procs for 664 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 = -1970.02996877 -1970.18864161 -1970.18864161 Force two-norm initial, final = 23.0131 0.000355627 Force max component initial, final = 21.6304 0.00030648 Final line search alpha, max atom move = 1 0.00030648 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2665 | 1.2665 | 1.2665 | 0.0 | 74.20 Neigh | 0.27332 | 0.27332 | 0.27332 | 0.0 | 16.01 Comm | 0.047515 | 0.047515 | 0.047515 | 0.0 | 2.78 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.04 Other | | 0.1186 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 876208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876208 -1968.4495 -1968.4495 9968.7257 2097.8957 -1130.438 28938.719 -1968.4495 0 876300 -1968.652 -1968.652 -288.75432 -927.49796 -455.69276 516.92777 -1968.652 0 876400 -1968.6528 -1968.6528 -2.8323233 32.98388 -31.720698 -9.7601514 -1968.6528 0 876500 -1968.6529 -1968.6529 2.5488057 43.018997 0.69534212 -36.067922 -1968.6529 0 876600 -1968.6529 -1968.6529 -1.3167295 -1.5589021 -1.9105194 -0.48076689 -1968.6529 0 876700 -1968.6529 -1968.6529 -0.055063343 -0.075791239 -0.31748515 0.22808636 -1968.6529 0 876800 -1968.6529 -1968.6529 -0.01590084 0.30971604 0.045807577 -0.40322613 -1968.6529 0 876900 -1968.6529 -1968.6529 -0.080968068 -0.14227007 -0.10799625 0.0073621228 -1968.6529 0 877000 -1968.6529 -1968.6529 -0.0051905253 0.00070584806 -0.017497195 0.001219771 -1968.6529 0 877100 -1968.6529 -1968.6529 -0.0002909874 0.00016525315 -0.00081122923 -0.00022698611 -1968.6529 0 877200 -1968.6529 -1968.6529 -4.9890054e-07 1.1350973e-05 -1.5954779e-05 3.1071048e-06 -1968.6529 0 877227 -1968.6529 -1968.6529 -1.551598e-07 5.7952222e-07 -2.8245461e-07 -7.6254701e-07 -1968.6529 0 Loop time of 2.75446 on 1 procs for 1019 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 = -1968.44951933 -1968.6528814 -1968.6528814 Force two-norm initial, final = 26.4543 2.04315e-09 Force max component initial, final = 25.1062 6.61498e-10 Final line search alpha, max atom move = 1 6.61498e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0994 | 2.0994 | 2.0994 | 0.0 | 76.22 Neigh | 0.36011 | 0.36011 | 0.36011 | 0.0 | 13.07 Comm | 0.096373 | 0.096373 | 0.096373 | 0.0 | 3.50 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.04 Other | | 0.1973 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 210 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877227 -1966.9035 -1966.9035 10099.709 806.40864 -510.84051 30003.559 -1966.9035 0 877300 -1967.1109 -1967.1109 466.25912 2280.5559 -303.8448 -577.93378 -1967.1109 0 877400 -1967.1156 -1967.1156 264.37078 122.46367 88.102667 582.546 -1967.1156 0 877500 -1967.1157 -1967.1157 -14.504583 -1.0987954 -10.248304 -32.166651 -1967.1157 0 877600 -1967.1157 -1967.1157 -16.380628 2.3407031 -21.10507 -30.377516 -1967.1157 0 877700 -1967.1157 -1967.1157 0.66208485 0.0064675188 1.9031665 0.076620512 -1967.1157 0 877800 -1967.1157 -1967.1157 0.24133247 -1.8486499 -0.17673148 2.7493788 -1967.1157 0 877900 -1967.1157 -1967.1157 -0.16076667 -0.15052268 0.063894316 -0.39567166 -1967.1157 0 878000 -1967.1157 -1967.1157 -0.15577568 0.091012393 -0.35177413 -0.20656528 -1967.1157 0 878100 -1967.1157 -1967.1157 -0.0038218123 0.006015399 -4.4419526e-05 -0.017436416 -1967.1157 0 878200 -1967.1157 -1967.1157 -0.00098033062 -0.0032903523 -0.0028659605 0.003215321 -1967.1157 0 878300 -1967.1157 -1967.1157 2.7714451e-06 3.6012365e-05 -2.9088973e-05 1.3909434e-06 -1967.1157 0 878400 -1967.1157 -1967.1157 -2.5478514e-07 -2.4521217e-07 -6.6113134e-07 1.4198809e-07 -1967.1157 0 878500 -1967.1157 -1967.1157 -6.4356614e-08 -1.6558889e-07 1.1655579e-08 -3.9136533e-08 -1967.1157 0 878540 -1967.1157 -1967.1157 1.644894e-07 2.0844715e-07 1.1824244e-07 1.6677861e-07 -1967.1157 0 Loop time of 4.20696 on 1 procs for 1313 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 = -1966.90346628 -1967.11573786 -1967.11573786 Force two-norm initial, final = 27.3311 2.57375e-10 Force max component initial, final = 26.0447 1.81073e-10 Final line search alpha, max atom move = 1 1.81073e-10 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1993 | 3.1993 | 3.1993 | 0.0 | 76.05 Neigh | 0.42598 | 0.42598 | 0.42598 | 0.0 | 10.13 Comm | 0.14332 | 0.14332 | 0.14332 | 0.0 | 3.41 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.01 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.03 Other | | 0.4366 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 234 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 : 878540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878540 -1965.4802 -1965.4802 9563.4966 -67.701022 -160.49201 28918.683 -1965.4802 0 878600 -1965.6701 -1965.6701 -1.9851408 136.18766 63.042545 -205.18563 -1965.6701 0 878700 -1965.675 -1965.675 -57.755581 4.2259538 -48.368388 -129.12431 -1965.675 0 878800 -1965.6751 -1965.6751 -50.558048 -42.433065 -74.077478 -35.163601 -1965.6751 0 878900 -1965.6751 -1965.6751 -24.070952 -45.276919 -9.4558341 -17.480103 -1965.6751 0 879000 -1965.6751 -1965.6751 0.90395891 -0.1257222 2.0841879 0.75341108 -1965.6751 0 879100 -1965.6751 -1965.6751 0.16099392 0.41242773 -0.090986433 0.16154047 -1965.6751 0 879200 -1965.6751 -1965.6751 0.015425819 0.012882602 0.014724174 0.018670681 -1965.6751 0 879300 -1965.6751 -1965.6751 0.0010415191 0.012709141 -0.0079331016 -0.0016514824 -1965.6751 0 879400 -1965.6751 -1965.6751 1.289582e-05 7.1387426e-05 3.9557688e-05 -7.2257653e-05 -1965.6751 0 879405 -1965.6751 -1965.6751 -7.936458e-06 -2.2250914e-05 -1.0180023e-05 8.6215625e-06 -1965.6751 0 Loop time of 2.96237 on 1 procs for 865 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 = -1965.48016481 -1965.67509966 -1965.67509966 Force two-norm initial, final = 26.31 2.40864e-08 Force max component initial, final = 25.118 1.93401e-08 Final line search alpha, max atom move = 1 1.93401e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.034 | 2.034 | 2.034 | 0.0 | 68.66 Neigh | 0.56609 | 0.56609 | 0.56609 | 0.0 | 19.11 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 3.77 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.015802 | 0.015802 | 0.015802 | 0.0 | 0.53 Other | | 0.2347 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 245 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 : 879405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879405 -1964.2161 -1964.2161 8659.579 -670.13296 25.71817 26623.152 -1964.2161 0 879500 -1964.3785 -1964.3785 -214.21542 367.05816 167.15142 -1176.8559 -1964.3785 0 879600 -1964.3793 -1964.3793 -21.573992 -6.9561183 -16.180457 -41.585401 -1964.3793 0 879700 -1964.3793 -1964.3793 -9.1625967 0.31079757 -14.999438 -12.79915 -1964.3793 0 879800 -1964.3794 -1964.3794 -1.1360072 -1.6491615 -3.6139701 1.85511 -1964.3794 0 879900 -1964.3794 -1964.3794 0.048388245 0.20329141 -0.014399219 -0.04372746 -1964.3794 0 880000 -1964.3794 -1964.3794 0.75210296 0.41321255 1.4115163 0.43158 -1964.3794 0 880100 -1964.3794 -1964.3794 0.086626648 0.075820447 0.097617244 0.086442253 -1964.3794 0 880200 -1964.3794 -1964.3794 0.0008570209 0.0022254866 0.0016471706 -0.0013015945 -1964.3794 0 880300 -1964.3794 -1964.3794 3.504804e-05 -2.8529371e-06 -0.0010909747 0.0011989718 -1964.3794 0 880394 -1964.3794 -1964.3794 -5.4832165e-08 -7.6545193e-07 1.5271847e-07 4.4823696e-07 -1964.3794 0 Loop time of 3.20344 on 1 procs for 989 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 = -1964.2160602 -1964.37935183 -1964.37935183 Force two-norm initial, final = 24.2049 1.45612e-09 Force max component initial, final = 23.1379 6.65678e-10 Final line search alpha, max atom move = 1 6.65678e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3632 | 2.3632 | 2.3632 | 0.0 | 73.77 Neigh | 0.39131 | 0.39131 | 0.39131 | 0.0 | 12.22 Comm | 0.14428 | 0.14428 | 0.14428 | 0.0 | 4.50 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.010855 | 0.010855 | 0.010855 | 0.0 | 0.34 Other | | 0.2935 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 225 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 : 880394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880394 -1964.1783 -1964.1783 1231.5901 306.99945 -396.09429 3783.8653 -1964.1783 0 880400 -1964.1807 -1964.1807 -129.05406 252.43803 -159.24002 -480.3602 -1964.1807 0 880500 -1964.182 -1964.182 161.81277 -14.4023 383.03732 116.80328 -1964.182 0 880600 -1964.182 -1964.182 0.60469662 -2.8584242 -0.39133113 5.0638452 -1964.182 0 880700 -1964.182 -1964.182 -0.8615407 -1.497509 0.7749022 -1.8620153 -1964.182 0 880800 -1964.182 -1964.182 -0.0017136508 0.02476873 -0.0068214568 -0.023088226 -1964.182 0 880821 -1964.182 -1964.182 0.0029186383 0.031519204 -0.026500604 0.0037373156 -1964.182 0 Loop time of 1.84084 on 1 procs for 427 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 = -1964.1783353 -1964.1820319 -1964.1820319 Force two-norm initial, final = 3.46475 3.60441e-05 Force max component initial, final = 3.29036 2.74106e-05 Final line search alpha, max atom move = 1 2.74106e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 67.47 Neigh | 0.32935 | 0.32935 | 0.32935 | 0.0 | 17.89 Comm | 0.067512 | 0.067512 | 0.067512 | 0.0 | 3.67 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.03 Other | | 0.2013 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880821 -1962.9252 -1962.9252 7671.3528 -835.69553 56.647163 23793.107 -1962.9252 0 880900 -1963.0534 -1963.0534 -1089.5047 -981.00992 -741.15174 -1546.3525 -1963.0534 0 881000 -1963.0548 -1963.0548 -4.4289441 -15.668351 7.6812329 -5.2997147 -1963.0548 0 881100 -1963.0548 -1963.0548 0.51492169 3.8438977 -4.3623603 2.0632277 -1963.0548 0 881200 -1963.0548 -1963.0548 0.34812341 -0.097820424 -0.086910166 1.2291008 -1963.0548 0 881300 -1963.0548 -1963.0548 -0.65381179 -0.88485526 -0.42708535 -0.64949475 -1963.0548 0 881400 -1963.0548 -1963.0548 -0.22317031 -0.18378929 -0.28472199 -0.20099965 -1963.0548 0 881500 -1963.0548 -1963.0548 -0.085282961 -0.018269852 -0.11399586 -0.12358317 -1963.0548 0 881600 -1963.0548 -1963.0548 8.6268289e-06 0.0025542533 0.0031432864 -0.0056716593 -1963.0548 0 881700 -1963.0548 -1963.0548 -0.0001139347 0.00021118086 -0.00019736649 -0.00035561846 -1963.0548 0 881800 -1963.0548 -1963.0548 -9.5666571e-05 -5.3677359e-05 -0.00013559098 -9.773137e-05 -1963.0548 0 881900 -1963.0548 -1963.0548 9.7650423e-08 2.050052e-07 9.0933643e-08 -2.9875784e-09 -1963.0548 0 882000 -1963.0548 -1963.0548 -6.749168e-08 -3.169083e-07 -1.0406985e-07 2.1850311e-07 -1963.0548 0 882033 -1963.0548 -1963.0548 2.5663082e-08 5.1770752e-08 1.2160144e-08 1.3058351e-08 -1963.0548 0 Loop time of 4.00947 on 1 procs for 1212 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 = -1962.92524249 -1963.05478261 -1963.05478261 Force two-norm initial, final = 21.6149 6.42226e-11 Force max component initial, final = 20.6917 4.50486e-11 Final line search alpha, max atom move = 1 4.50486e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0791 | 3.0791 | 3.0791 | 0.0 | 76.80 Neigh | 0.38293 | 0.38293 | 0.38293 | 0.0 | 9.55 Comm | 0.13012 | 0.13012 | 0.13012 | 0.0 | 3.25 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.03 Other | | 0.4156 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 207 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 : 882033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882033 -1962.0045 -1962.0045 6431.9333 -1130.0453 125.48252 20300.363 -1962.0045 0 882100 -1962.098 -1962.098 -100.37418 -37.298939 -325.268 61.444397 -1962.098 0 882200 -1962.1 -1962.1 7.8431748 11.756471 3.788543 7.9845099 -1962.1 0 882300 -1962.1 -1962.1 -11.675576 -17.021921 -9.1433413 -8.8614655 -1962.1 0 882400 -1962.1 -1962.1 -3.2391137 5.6551759 3.404171 -18.776688 -1962.1 0 882500 -1962.1 -1962.1 2.2238384 9.2230351 -3.0717903 0.52027047 -1962.1 0 882600 -1962.1 -1962.1 -0.59267924 -0.2053455 -1.3372899 -0.23540232 -1962.1 0 882700 -1962.1 -1962.1 0.15415877 0.05015949 -0.44556246 0.85787928 -1962.1 0 882800 -1962.1 -1962.1 0.044720585 0.017437709 0.054798685 0.061925362 -1962.1 0 882900 -1962.1 -1962.1 1.9283608e-05 3.228204e-05 5.9737115e-05 -3.4168331e-05 -1962.1 0 882906 -1962.1 -1962.1 0.0007106915 0.00071742732 0.00068335219 0.000731295 -1962.1 0 Loop time of 2.66762 on 1 procs for 873 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 = -1962.00452269 -1962.10000218 -1962.10000218 Force two-norm initial, final = 18.4536 1.0741e-06 Force max component initial, final = 17.6633 6.36298e-07 Final line search alpha, max atom move = 1 6.36298e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9708 | 1.9708 | 1.9708 | 0.0 | 73.88 Neigh | 0.35812 | 0.35812 | 0.35812 | 0.0 | 13.42 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 4.09 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.04 Other | | 0.2283 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 189 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 : 882906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882906 -1961.2451 -1961.2451 5223.3982 -1224.3349 61.017928 16833.512 -1961.2451 0 883000 -1961.311 -1961.311 -325.36036 -480.58336 -451.25185 -44.245873 -1961.311 0 883100 -1961.3117 -1961.3117 -23.272487 11.784069 -129.37541 47.773883 -1961.3117 0 883200 -1961.3117 -1961.3117 -8.3124989 -15.819421 -5.7519442 -3.3661319 -1961.3117 0 883300 -1961.3117 -1961.3117 -1.4130226 -2.7130022 7.0015111 -8.5275767 -1961.3117 0 883400 -1961.3117 -1961.3117 -0.1726139 -0.14092743 0.32312973 -0.70004399 -1961.3117 0 883500 -1961.3117 -1961.3117 -0.93045715 -2.720272 -0.81162152 0.74052205 -1961.3117 0 883600 -1961.3117 -1961.3117 0.013111801 0.11230729 -0.050134308 -0.022837574 -1961.3117 0 883635 -1961.3117 -1961.3117 0.059282644 0.24413965 0.12451934 -0.19081106 -1961.3117 0 Loop time of 3.04195 on 1 procs for 729 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 = -1961.2451131 -1961.31169568 -1961.31169568 Force two-norm initial, final = 15.3131 0.000295293 Force max component initial, final = 14.6534 0.000212611 Final line search alpha, max atom move = 1 0.000212611 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0646 | 2.0646 | 2.0646 | 0.0 | 67.87 Neigh | 0.56556 | 0.56556 | 0.56556 | 0.0 | 18.59 Comm | 0.13216 | 0.13216 | 0.13216 | 0.0 | 4.34 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.03 Other | | 0.2785 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 222 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 : 883635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883635 -1960.639 -1960.639 4157.1962 -1090.4241 75.399641 13486.613 -1960.639 0 883700 -1960.6811 -1960.6811 85.750003 133.93766 39.370888 83.941459 -1960.6811 0 883800 -1960.6822 -1960.6822 42.172745 22.931758 45.45042 58.136057 -1960.6822 0 883900 -1960.6823 -1960.6823 6.0538986 11.181727 -0.63321686 7.6131853 -1960.6823 0 884000 -1960.6823 -1960.6823 0.58763061 0.6869193 0.16329713 0.9126754 -1960.6823 0 884100 -1960.6823 -1960.6823 0.41150661 0.84311055 1.50754 -1.1161307 -1960.6823 0 884200 -1960.6823 -1960.6823 -0.25759803 -0.30404349 0.35330648 -0.82205707 -1960.6823 0 884300 -1960.6823 -1960.6823 0.42310672 0.35989668 0.76750805 0.14191544 -1960.6823 0 884400 -1960.6823 -1960.6823 -0.36949646 -1.0250879 -0.14780382 0.064402322 -1960.6823 0 884500 -1960.6823 -1960.6823 0.0090282064 0.015064439 0.0018671718 0.010153009 -1960.6823 0 884600 -1960.6823 -1960.6823 1.9591941e-05 3.1287099e-05 -2.0131095e-05 4.761982e-05 -1960.6823 0 884700 -1960.6823 -1960.6823 7.4878569e-08 -1.314713e-07 1.4172963e-08 3.4193405e-07 -1960.6823 0 884800 -1960.6823 -1960.6823 -1.9778572e-08 -2.4869079e-08 -1.9991963e-08 -1.4474674e-08 -1960.6823 0 884853 -1960.6823 -1960.6823 -1.1201305e-08 -1.6375394e-08 -1.2651547e-08 -4.576973e-09 -1960.6823 0 Loop time of 3.9309 on 1 procs for 1218 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 = -1960.63896466 -1960.68225162 -1960.68225162 Force two-norm initial, final = 12.2718 2.58077e-11 Force max component initial, final = 11.7444 1.42649e-11 Final line search alpha, max atom move = 1 1.42649e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9977 | 2.9977 | 2.9977 | 0.0 | 76.26 Neigh | 0.46169 | 0.46169 | 0.46169 | 0.0 | 11.75 Comm | 0.1554 | 0.1554 | 0.1554 | 0.0 | 3.95 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.01 Modify | 0.0014954 | 0.0014954 | 0.0014954 | 0.0 | 0.04 Other | | 0.3142 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 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 : 884853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884853 -1960.1784 -1960.1784 3091.9772 -993.96064 86.655138 10183.237 -1960.1784 0 884900 -1960.2023 -1960.2023 -553.66763 154.82412 -371.35031 -1444.4767 -1960.2023 0 885000 -1960.2036 -1960.2036 14.564942 -0.5697654 16.178171 28.08642 -1960.2036 0 885100 -1960.2036 -1960.2036 2.0500901 4.5054655 -5.888419 7.533224 -1960.2036 0 885200 -1960.2036 -1960.2036 -1.4394863 -1.0266493 -0.19575446 -3.0960551 -1960.2036 0 885300 -1960.2036 -1960.2036 0.23107773 0.30072759 -0.25052865 0.64303424 -1960.2036 0 885303 -1960.2036 -1960.2036 0.020019733 -0.087345516 0.023876061 0.12352865 -1960.2036 0 Loop time of 1.84417 on 1 procs for 450 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 = -1960.17836158 -1960.2035911 -1960.2035911 Force two-norm initial, final = 9.28072 0.000221526 Force max component initial, final = 8.87055 0.000107605 Final line search alpha, max atom move = 1 0.000107605 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 63.08 Neigh | 0.39848 | 0.39848 | 0.39848 | 0.0 | 21.61 Comm | 0.097031 | 0.097031 | 0.097031 | 0.0 | 5.26 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.03 Other | | 0.1847 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 885303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885303 -1959.8564 -1959.8564 2172.6323 -663.67381 36.690538 7144.8801 -1959.8564 0 885400 -1959.8689 -1959.8689 65.3033 -160.40112 60.67632 295.6347 -1959.8689 0 885500 -1959.8689 -1959.8689 0.55199268 -2.7913399 0.34355885 4.1037591 -1959.8689 0 885600 -1959.8689 -1959.8689 4.9125533 6.4185671 9.1784451 -0.8593524 -1959.8689 0 885700 -1959.8689 -1959.8689 0.0025334329 -0.073000902 -0.018769653 0.099370854 -1959.8689 0 885800 -1959.8689 -1959.8689 -0.0024395511 -0.0033192562 0.0013950371 -0.0053944342 -1959.8689 0 885900 -1959.8689 -1959.8689 5.0577799e-05 7.2795234e-05 -0.00018035662 0.00025929478 -1959.8689 0 886000 -1959.8689 -1959.8689 1.2142082e-07 1.1752779e-08 6.7401186e-07 -3.2150218e-07 -1959.8689 0 886088 -1959.8689 -1959.8689 -8.5515759e-08 -1.1955003e-07 -1.2629694e-08 -1.2436755e-07 -1959.8689 0 Loop time of 3.24133 on 1 procs for 785 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 = -1959.85640864 -1959.86891825 -1959.86891825 Force two-norm initial, final = 6.5044 1.55303e-10 Force max component initial, final = 6.22534 1.08362e-10 Final line search alpha, max atom move = 1 1.08362e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4532 | 2.4532 | 2.4532 | 0.0 | 75.68 Neigh | 0.38658 | 0.38658 | 0.38658 | 0.0 | 11.93 Comm | 0.1028 | 0.1028 | 0.1028 | 0.0 | 3.17 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.03 Other | | 0.2976 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 142 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 : 886088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886088 -1959.669 -1959.669 1224.2163 -430.49256 17.703938 4085.4375 -1959.669 0 886100 -1959.6724 -1959.6724 53.291344 -0.079442319 136.52826 23.425213 -1959.6724 0 886200 -1959.6733 -1959.6733 -28.642637 -67.77181 31.971954 -50.128053 -1959.6733 0 886300 -1959.6733 -1959.6733 -0.19007936 -4.5338786 2.4256238 1.5380167 -1959.6733 0 886400 -1959.6733 -1959.6733 -1.4834079 -1.3699288 -2.4169689 -0.66332611 -1959.6733 0 886500 -1959.6733 -1959.6733 0.0047977045 -0.039832391 0.036223092 0.018002412 -1959.6733 0 886600 -1959.6733 -1959.6733 0.0026671261 0.0024564851 0.0034755128 0.0020693804 -1959.6733 0 886700 -1959.6733 -1959.6733 2.0257104e-05 9.8905932e-05 1.7348102e-05 -5.5482722e-05 -1959.6733 0 886800 -1959.6733 -1959.6733 -4.1951902e-07 1.2221579e-05 -1.4656137e-05 1.1760009e-06 -1959.6733 0 886834 -1959.6733 -1959.6733 1.3741865e-07 -2.1800733e-07 -1.4112687e-09 6.3167456e-07 -1959.6733 0 Loop time of 2.12399 on 1 procs for 746 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 = -1959.66903076 -1959.67329978 -1959.67329978 Force two-norm initial, final = 3.72655 1.21566e-09 Force max component initial, final = 3.56026 5.50475e-10 Final line search alpha, max atom move = 1 5.50475e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5981 | 1.5981 | 1.5981 | 0.0 | 75.24 Neigh | 0.23389 | 0.23389 | 0.23389 | 0.0 | 11.01 Comm | 0.057275 | 0.057275 | 0.057275 | 0.0 | 2.70 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.04 Other | | 0.2335 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 886834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886834 -1959.6138 -1959.6138 457.88131 60.082314 6.479268 1307.0824 -1959.6138 0 886900 -1959.6142 -1959.6142 -53.643352 15.48673 -173.37688 -3.0399083 -1959.6142 0 887000 -1959.6142 -1959.6142 0.45529536 1.2363258 0.21226451 -0.082704192 -1959.6142 0 887100 -1959.6142 -1959.6142 -1.0692492 -2.554137 0.30484176 -0.95845221 -1959.6142 0 887200 -1959.6142 -1959.6142 0.013748568 0.024290527 -0.045030801 0.061985979 -1959.6142 0 887300 -1959.6142 -1959.6142 -0.0035927061 -0.0029484081 -0.0057995989 -0.0020301113 -1959.6142 0 887400 -1959.6142 -1959.6142 0.00015687143 0.0003110999 0.00022582475 -6.6310365e-05 -1959.6142 0 887500 -1959.6142 -1959.6142 5.9630091e-09 5.7104493e-07 -9.1011408e-07 3.5695818e-07 -1959.6142 0 887600 -1959.6142 -1959.6142 1.7832234e-07 1.37965e-07 1.8987781e-07 2.0712422e-07 -1959.6142 0 887627 -1959.6142 -1959.6142 -3.6579548e-08 -1.7749358e-08 1.7189019e-08 -1.091783e-07 -1959.6142 0 Loop time of 1.9923 on 1 procs for 793 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 = -1959.61379768 -1959.61421443 -1959.61421443 Force two-norm initial, final = 1.18342 1.66208e-10 Force max component initial, final = 1.13917 9.51536e-11 Final line search alpha, max atom move = 1 9.51536e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6079 | 1.6079 | 1.6079 | 0.0 | 80.71 Neigh | 0.11693 | 0.11693 | 0.11693 | 0.0 | 5.87 Comm | 0.066307 | 0.066307 | 0.066307 | 0.0 | 3.33 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.05 Other | | 0.2 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887627 -1959.6895 -1959.6895 -426.71189 173.83728 28.326033 -1482.299 -1959.6895 0 887700 -1959.6901 -1959.6901 -61.066848 40.237953 -219.58733 -3.8511712 -1959.6901 0 887800 -1959.6901 -1959.6901 0.9344558 7.7302954 6.2688152 -11.195743 -1959.6901 0 887900 -1959.6901 -1959.6901 -2.9907442 -3.0352543 -1.4148668 -4.5221113 -1959.6901 0 888000 -1959.6901 -1959.6901 0.77865535 0.2442959 2.2322203 -0.14055015 -1959.6901 0 888100 -1959.6901 -1959.6901 0.015887338 0.24408866 -0.012857606 -0.18356904 -1959.6901 0 888200 -1959.6901 -1959.6901 -5.7627568e-05 -0.011571026 -0.016767534 0.028165677 -1959.6901 0 888300 -1959.6901 -1959.6901 0.001228787 -0.0051677004 -0.0088959923 0.017750054 -1959.6901 0 888400 -1959.6901 -1959.6901 -0.0015213587 -0.00050734723 -0.00055034681 -0.0035063822 -1959.6901 0 888485 -1959.6901 -1959.6901 -1.4944729e-08 1.5172445e-06 4.8941152e-06 -6.4561939e-06 -1959.6901 0 Loop time of 2.69174 on 1 procs for 858 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 = -1959.68946416 -1959.69006845 -1959.69006845 Force two-norm initial, final = 1.35715 8.19254e-09 Force max component initial, final = 1.29193 5.62702e-09 Final line search alpha, max atom move = 1 5.62702e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1005 | 2.1005 | 2.1005 | 0.0 | 78.03 Neigh | 0.23564 | 0.23564 | 0.23564 | 0.0 | 8.75 Comm | 0.063419 | 0.063419 | 0.063419 | 0.0 | 2.36 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.04 Other | | 0.2908 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 888485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888485 -1959.8967 -1959.8967 -1328.6967 380.9187 -50.91801 -4316.0907 -1959.8967 0 888500 -1959.9008 -1959.9008 557.11983 1387.1214 448.38449 -164.1464 -1959.9008 0 888600 -1959.9015 -1959.9015 5.8875178 311.07713 -29.905963 -263.50862 -1959.9015 0 888700 -1959.9016 -1959.9016 7.2195187 3.2313314 14.122224 4.3050009 -1959.9016 0 888800 -1959.9016 -1959.9016 -1.7788185 2.0242523 -2.6151506 -4.7455571 -1959.9016 0 888900 -1959.9016 -1959.9016 -0.44342316 -0.89849571 0.32685558 -0.75862934 -1959.9016 0 889000 -1959.9016 -1959.9016 0.038185939 0.024976599 0.03294646 0.056634758 -1959.9016 0 889027 -1959.9016 -1959.9016 -0.060208496 -0.053267553 -0.09221238 -0.035145554 -1959.9016 0 Loop time of 2.15564 on 1 procs for 542 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 = -1959.89668289 -1959.90156222 -1959.90156222 Force two-norm initial, final = 3.92622 0.00011042 Force max component initial, final = 3.76164 8.03586e-05 Final line search alpha, max atom move = 1 8.03586e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4207 | 1.4207 | 1.4207 | 0.0 | 65.90 Neigh | 0.48194 | 0.48194 | 0.48194 | 0.0 | 22.36 Comm | 0.08691 | 0.08691 | 0.08691 | 0.0 | 4.03 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.03 Other | | 0.1653 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 889027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889027 -1960.2387 -1960.2387 -2184.7125 541.7708 -78.733104 -7017.1752 -1960.2387 0 889100 -1960.2515 -1960.2515 -264.03916 199.16882 -656.6614 -334.62489 -1960.2515 0 889200 -1960.2518 -1960.2518 5.0972363 -6.0358926 11.683721 9.6438808 -1960.2518 0 889300 -1960.2518 -1960.2518 -0.85692195 -3.2354825 0.20683126 0.45788538 -1960.2518 0 889400 -1960.2518 -1960.2518 0.036482983 -0.091311874 0.22920697 -0.028446144 -1960.2518 0 889500 -1960.2518 -1960.2518 0.0007463539 -0.00018150935 -0.0020560192 0.0044765902 -1960.2518 0 889600 -1960.2518 -1960.2518 2.7565664e-05 -3.4479769e-05 -1.896853e-06 0.00011907361 -1960.2518 0 889700 -1960.2518 -1960.2518 3.9898706e-07 9.4882779e-07 -2.3981297e-07 4.8794637e-07 -1960.2518 0 889800 -1960.2518 -1960.2518 1.5621067e-07 2.0827615e-08 2.4105083e-07 2.0675356e-07 -1960.2518 0 889862 -1960.2518 -1960.2518 3.6292206e-08 5.0381391e-09 9.0723205e-09 9.4766157e-08 -1960.2518 0 Loop time of 2.16886 on 1 procs for 835 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 = -1960.23865016 -1960.25183373 -1960.25183373 Force two-norm initial, final = 6.37869 1.08413e-10 Force max component initial, final = 6.11506 8.25826e-11 Final line search alpha, max atom move = 1 8.25826e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5973 | 1.5973 | 1.5973 | 0.0 | 73.65 Neigh | 0.25822 | 0.25822 | 0.25822 | 0.0 | 11.91 Comm | 0.088233 | 0.088233 | 0.088233 | 0.0 | 4.07 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.04 Other | | 0.2239 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 148 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 : 889862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889862 -1960.7211 -1960.7211 -2912.023 868.80407 -39.460024 -9565.4129 -1960.7211 0 889900 -1960.7448 -1960.7448 38.228571 1079.4841 -193.04224 -771.75614 -1960.7448 0 890000 -1960.7464 -1960.7464 11.16136 -24.423947 33.590233 24.317794 -1960.7464 0 890100 -1960.7464 -1960.7464 -23.546636 -53.726794 -31.010332 14.097218 -1960.7464 0 890200 -1960.7464 -1960.7464 -6.247002 -19.437226 -4.6010448 5.2972647 -1960.7464 0 890300 -1960.7464 -1960.7464 -0.67953938 1.1769979 -0.99094994 -2.2246661 -1960.7464 0 890400 -1960.7464 -1960.7464 -0.083733281 -0.55092072 -0.3117303 0.61145118 -1960.7464 0 890500 -1960.7464 -1960.7464 0.098374194 0.36913958 0.1501331 -0.22415009 -1960.7464 0 890600 -1960.7464 -1960.7464 0.048869729 0.007933341 0.14312579 -0.0044499463 -1960.7464 0 890700 -1960.7464 -1960.7464 0.17431891 0.26648427 0.025650897 0.23082157 -1960.7464 0 890800 -1960.7464 -1960.7464 0.049102443 0.058246036 0.053090823 0.035970472 -1960.7464 0 890877 -1960.7464 -1960.7464 -0.035969829 -0.067056419 -0.016397716 -0.024455352 -1960.7464 0 Loop time of 3.28782 on 1 procs for 1015 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 = -1960.72110706 -1960.74642349 -1960.74642349 Force two-norm initial, final = 8.71137 7.00405e-05 Force max component initial, final = 8.33417 5.84093e-05 Final line search alpha, max atom move = 1 5.84093e-05 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3512 | 2.3512 | 2.3512 | 0.0 | 71.51 Neigh | 0.42759 | 0.42759 | 0.42759 | 0.0 | 13.01 Comm | 0.17166 | 0.17166 | 0.17166 | 0.0 | 5.22 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.04 Other | | 0.3359 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 Neighbor list builds = 201 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 : 890877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890877 -1961.351 -1961.351 -3825.9513 896.89045 -129.36394 -12245.38 -1961.351 0 890900 -1961.3871 -1961.3871 -1759.2134 -1471.8649 -3510.7301 -295.04518 -1961.3871 0 891000 -1961.3928 -1961.3928 111.8625 393.79929 20.978154 -79.189928 -1961.3928 0 891100 -1961.393 -1961.393 4.1268024 10.784229 -2.8582775 4.4544557 -1961.393 0 891200 -1961.393 -1961.393 1.0261758 -3.3346489 -1.1021962 7.5153726 -1961.393 0 891300 -1961.393 -1961.393 0.092350901 0.024211995 0.33965713 -0.086816427 -1961.393 0 891400 -1961.393 -1961.393 0.0048374436 -0.0011991654 0.028681329 -0.012969833 -1961.393 0 891500 -1961.393 -1961.393 0.018400811 -0.0068592309 0.03521907 0.026842593 -1961.393 0 891600 -1961.393 -1961.393 -0.0010427949 -0.0014868741 -0.0011878217 -0.00045368882 -1961.393 0 891633 -1961.393 -1961.393 5.4719764e-06 1.5456365e-05 2.167425e-05 -2.0714685e-05 -1961.393 0 Loop time of 2.463 on 1 procs for 756 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 = -1961.3509711 -1961.39297931 -1961.39297931 Force two-norm initial, final = 11.135 5.75583e-08 Force max component initial, final = 10.6665 1.88743e-08 Final line search alpha, max atom move = 1 1.88743e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7815 | 1.7815 | 1.7815 | 0.0 | 72.33 Neigh | 0.38005 | 0.38005 | 0.38005 | 0.0 | 15.43 Comm | 0.075024 | 0.075024 | 0.075024 | 0.0 | 3.05 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.04 Other | | 0.2252 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 891633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891633 -1962.1358 -1962.1358 -4724.3453 925.79984 -202.81266 -14896.023 -1962.1358 0 891700 -1962.1978 -1962.1978 -248.35245 -540.19361 -138.3221 -66.541633 -1962.1978 0 891800 -1962.1988 -1962.1988 -44.558215 171.81917 -131.44947 -174.04434 -1962.1988 0 891900 -1962.1989 -1962.1989 -6.2752649 -7.1664096 -9.6464416 -2.0129436 -1962.1989 0 892000 -1962.1989 -1962.1989 12.442947 9.9501255 13.642183 13.736531 -1962.1989 0 892100 -1962.1989 -1962.1989 -0.4395695 -0.19391985 -2.0842942 0.95950551 -1962.1989 0 892200 -1962.1989 -1962.1989 -0.05041004 -0.12722148 -0.21186549 0.18785685 -1962.1989 0 892300 -1962.1989 -1962.1989 -0.020425316 -0.068064963 -0.016988806 0.02377782 -1962.1989 0 892400 -1962.1989 -1962.1989 -3.9770034e-05 -0.00013330149 5.1016014e-05 -3.7024626e-05 -1962.1989 0 892500 -1962.1989 -1962.1989 -9.6738108e-07 -7.2942152e-06 -1.1132719e-06 5.5053438e-06 -1962.1989 0 892564 -1962.1989 -1962.1989 -5.2651916e-08 -9.4352764e-08 -4.3586539e-08 -2.0016446e-08 -1962.1989 0 Loop time of 3.2859 on 1 procs for 931 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 = -1962.13576066 -1962.19886766 -1962.19886766 Force two-norm initial, final = 13.5353 2.07737e-10 Force max component initial, final = 12.9713 8.21256e-11 Final line search alpha, max atom move = 1 8.21256e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.447 | 2.447 | 2.447 | 0.0 | 74.47 Neigh | 0.40761 | 0.40761 | 0.40761 | 0.0 | 12.40 Comm | 0.14382 | 0.14382 | 0.14382 | 0.0 | 4.38 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.010485 | 0.010485 | 0.010485 | 0.0 | 0.32 Other | | 0.2767 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 212 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 : 892564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892564 -1963.0839 -1963.0839 -5532.2575 891.27579 -113.807 -17374.241 -1963.0839 0 892600 -1963.1653 -1963.1653 -3773.2615 -4421.0325 -5491.6111 -1407.141 -1963.1653 0 892700 -1963.1718 -1963.1718 -28.11637 -28.045729 -23.392541 -32.910841 -1963.1718 0 892800 -1963.1719 -1963.1719 -71.337487 -181.24704 -75.204558 42.439134 -1963.1719 0 892900 -1963.1719 -1963.1719 -2.5467497 -6.4480343 -18.504831 17.312616 -1963.1719 0 893000 -1963.1719 -1963.1719 -0.082489014 0.1111957 -0.057615045 -0.3010477 -1963.1719 0 893100 -1963.1719 -1963.1719 -0.0080753462 -0.021868924 -0.0091705693 0.0068134543 -1963.1719 0 893129 -1963.1719 -1963.1719 -0.013067037 -0.0075848134 -0.022030909 -0.0095853884 -1963.1719 0 Loop time of 2.46402 on 1 procs for 565 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.08392702 -1963.1718994 -1963.1718994 Force two-norm initial, final = 15.7845 2.28752e-05 Force max component initial, final = 15.1233 1.91689e-05 Final line search alpha, max atom move = 1 1.91689e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6317 | 1.6317 | 1.6317 | 0.0 | 66.22 Neigh | 0.48634 | 0.48634 | 0.48634 | 0.0 | 19.74 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 4.68 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.03 Other | | 0.2297 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 893129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893129 -1964.2009 -1964.2009 -6304.6065 798.57988 -4.5739324 -19707.826 -1964.2009 0 893200 -1964.3147 -1964.3147 -283.33336 -940.58343 -867.07917 957.66252 -1964.3147 0 893300 -1964.3169 -1964.3169 -57.60045 -30.620129 -137.37706 -4.8041641 -1964.3169 0 893400 -1964.317 -1964.317 -40.69491 -67.641495 -24.429657 -30.013578 -1964.317 0 893500 -1964.317 -1964.317 3.7410034 6.6225556 4.5482067 0.052247947 -1964.317 0 893600 -1964.317 -1964.317 -0.020658939 0.66123927 1.7137826 -2.4369987 -1964.317 0 893700 -1964.317 -1964.317 -1.642163 -1.6583906 -1.3468688 -1.9212295 -1964.317 0 893800 -1964.317 -1964.317 -0.054086069 0.017721282 -0.61896691 0.43898742 -1964.317 0 893900 -1964.317 -1964.317 -0.15901314 -0.40043964 0.39986561 -0.47646539 -1964.317 0 894000 -1964.317 -1964.317 -0.0033403071 -0.0030025609 0.0002071238 -0.0072254842 -1964.317 0 894100 -1964.317 -1964.317 7.6426495e-05 0.0092056542 -0.0040463955 -0.0049299792 -1964.317 0 894200 -1964.317 -1964.317 -0.0012742148 0.0012586116 -0.0037129055 -0.0013683506 -1964.317 0 894300 -1964.317 -1964.317 -3.7268728e-07 -1.6568573e-06 1.2014679e-06 -6.6267244e-07 -1964.317 0 894367 -1964.317 -1964.317 -4.0421902e-09 -7.2570207e-09 2.3326366e-09 -7.2021863e-09 -1964.317 0 Loop time of 3.83616 on 1 procs for 1238 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 = -1964.2008933 -1964.31696236 -1964.31696236 Force two-norm initial, final = 17.9057 2.45618e-11 Force max component initial, final = 17.1468 6.63442e-12 Final line search alpha, max atom move = 1 6.63442e-12 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9866 | 2.9866 | 2.9866 | 0.0 | 77.85 Neigh | 0.38167 | 0.38167 | 0.38167 | 0.0 | 9.95 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 2.79 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.01 Modify | 0.0015748 | 0.0015748 | 0.0015748 | 0.0 | 0.04 Other | | 0.359 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 894367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894367 -1965.4873 -1965.4873 -7211.2522 335.76136 -6.3488241 -21963.169 -1965.4873 0 894400 -1965.6199 -1965.6199 -605.24808 -1033.9877 -1557.3181 775.56151 -1965.6199 0 894500 -1965.6335 -1965.6335 -511.30654 -590.37501 259.84783 -1203.3924 -1965.6335 0 894600 -1965.6338 -1965.6338 -2.0464425 -3.2759406 22.042876 -24.906263 -1965.6338 0 894700 -1965.6339 -1965.6339 -2.2580075 -1.1297184 -4.1044185 -1.5398856 -1965.6339 0 894800 -1965.6339 -1965.6339 1.3028922 3.7042103 -4.1469532 4.3514194 -1965.6339 0 894900 -1965.6339 -1965.6339 0.94982665 2.9921036 0.9714941 -1.1141178 -1965.6339 0 895000 -1965.6339 -1965.6339 0.13777897 -0.63008366 0.131822 0.91159856 -1965.6339 0 895021 -1965.6339 -1965.6339 -0.34577583 -0.029834174 -0.540563 -0.46693033 -1965.6339 0 Loop time of 2.56166 on 1 procs for 654 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 = -1965.48734624 -1965.63386604 -1965.63386604 Force two-norm initial, final = 19.943 0.000819624 Force max component initial, final = 19.0992 0.000469834 Final line search alpha, max atom move = 1 0.000469834 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7642 | 1.7642 | 1.7642 | 0.0 | 68.87 Neigh | 0.46328 | 0.46328 | 0.46328 | 0.0 | 18.09 Comm | 0.066396 | 0.066396 | 0.066396 | 0.0 | 2.59 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.03 Other | | 0.2667 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 895021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895021 -1966.9291 -1966.9291 -7740.7814 -98.921773 287.88776 -23411.31 -1966.9291 0 895100 -1967.0973 -1967.0973 276.2545 601.42966 -146.84688 374.18071 -1967.0973 0 895200 -1967.1018 -1967.1018 32.647797 77.382616 -118.1337 138.69447 -1967.1018 0 895300 -1967.1018 -1967.1018 0.074087548 -19.052264 9.7245817 9.5499448 -1967.1018 0 895400 -1967.1018 -1967.1018 -8.5272742 12.826996 -10.081159 -28.327659 -1967.1018 0 895500 -1967.1018 -1967.1018 1.6352518 2.4504934 1.4597269 0.99553519 -1967.1018 0 895600 -1967.1018 -1967.1018 0.33412275 0.85361704 0.37411491 -0.22536369 -1967.1018 0 895700 -1967.1018 -1967.1018 0.18932339 0.28300276 0.43852976 -0.15356235 -1967.1018 0 895730 -1967.1018 -1967.1018 -0.023092208 0.1494126 0.058190553 -0.27687978 -1967.1018 0 Loop time of 1.85423 on 1 procs for 709 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.92914918 -1967.10181346 -1967.10181346 Force two-norm initial, final = 21.2865 0.000313554 Force max component initial, final = 20.3468 0.000240647 Final line search alpha, max atom move = 1 0.000240647 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2893 | 1.2893 | 1.2893 | 0.0 | 69.53 Neigh | 0.29968 | 0.29968 | 0.29968 | 0.0 | 16.16 Comm | 0.10278 | 0.10278 | 0.10278 | 0.0 | 5.54 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.021309 | 0.021309 | 0.021309 | 0.0 | 1.15 Other | | 0.1409 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 248 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 : 895730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895730 -1968.4851 -1968.4851 -8341.3393 -901.47092 429.72477 -24552.272 -1968.4851 0 895800 -1968.6714 -1968.6714 -1959.8575 605.79522 -1959.6994 -4525.6684 -1968.6714 0 895900 -1968.6755 -1968.6755 24.562963 -69.82986 170.07187 -26.553125 -1968.6755 0 896000 -1968.6756 -1968.6756 34.607311 62.099163 -25.535996 67.258766 -1968.6756 0 896100 -1968.6756 -1968.6756 6.8651526 11.371557 3.7328085 5.4910919 -1968.6756 0 896200 -1968.6756 -1968.6756 0.96660124 0.095031883 1.862029 0.94274285 -1968.6756 0 896300 -1968.6756 -1968.6756 3.0208636 3.3061445 4.5159167 1.2405295 -1968.6756 0 896400 -1968.6756 -1968.6756 -0.40584045 0.27556879 -0.55353734 -0.93955281 -1968.6756 0 896500 -1968.6756 -1968.6756 -0.070412199 -0.018568103 -0.43838676 0.24571827 -1968.6756 0 896600 -1968.6756 -1968.6756 -0.0019093547 0.0064324509 0.012753302 -0.024913817 -1968.6756 0 896700 -1968.6756 -1968.6756 -0.00061970575 -0.015875696 -0.0025293411 0.01654592 -1968.6756 0 896800 -1968.6756 -1968.6756 -0.001090846 -0.00045049055 -0.00014864898 -0.0026733986 -1968.6756 0 896900 -1968.6756 -1968.6756 8.8237535e-05 8.9762556e-05 6.9473279e-05 0.00010547677 -1968.6756 0 896927 -1968.6756 -1968.6756 -7.8248335e-06 -5.9898021e-06 -2.2123551e-06 -1.5272343e-05 -1968.6756 0 Loop time of 4.20646 on 1 procs for 1197 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 = -1968.48509453 -1968.6755885 -1968.6755885 Force two-norm initial, final = 22.3345 1.45612e-08 Force max component initial, final = 21.3255 1.32661e-08 Final line search alpha, max atom move = 1 1.32661e-08 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.299 | 3.299 | 3.299 | 0.0 | 78.43 Neigh | 0.48228 | 0.48228 | 0.48228 | 0.0 | 11.47 Comm | 0.11593 | 0.11593 | 0.11593 | 0.0 | 2.76 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.03 Other | | 0.3076 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 896927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896927 -1970.0771 -1970.0771 -8212.3636 -1818.3273 1036.9215 -23855.685 -1970.0771 0 897000 -1970.2588 -1970.2588 96.675903 -150.25756 65.755545 374.52972 -1970.2588 0 897100 -1970.2623 -1970.2623 44.707009 139.60369 -71.342873 65.860211 -1970.2623 0 897200 -1970.2626 -1970.2626 -1.5077042 4.1775848 13.101713 -21.80241 -1970.2626 0 897300 -1970.2627 -1970.2627 -5.3855693 -0.30608417 0.8999279 -16.750552 -1970.2627 0 897400 -1970.2627 -1970.2627 -8.5877722 -12.871508 -4.9706846 -7.921124 -1970.2627 0 897500 -1970.2627 -1970.2627 -0.16877342 -0.43989412 -0.19291077 0.12648462 -1970.2627 0 897600 -1970.2627 -1970.2627 0.0040843003 0.00598856 0.0048335739 0.0014307668 -1970.2627 0 897700 -1970.2627 -1970.2627 2.1648777e-06 4.9314655e-06 7.6398119e-06 -6.0766442e-06 -1970.2627 0 897800 -1970.2627 -1970.2627 -2.5766403e-07 -4.4257603e-07 -1.0260692e-07 -2.2780915e-07 -1970.2627 0 897899 -1970.2627 -1970.2627 -6.1459348e-09 -2.1740276e-09 2.0319004e-08 -3.658278e-08 -1970.2627 0 Loop time of 2.90318 on 1 procs for 972 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 = -1970.07706766 -1970.26265115 -1970.26265115 Force two-norm initial, final = 21.7977 4.37491e-11 Force max component initial, final = 20.7076 3.17583e-11 Final line search alpha, max atom move = 1 3.17583e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9546 | 1.9546 | 1.9546 | 0.0 | 67.33 Neigh | 0.52055 | 0.52055 | 0.52055 | 0.0 | 17.93 Comm | 0.13403 | 0.13403 | 0.13403 | 0.0 | 4.62 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.04 Other | | 0.2926 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 260 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897899 -1971.5647 -1971.5647 -7672.831 -3047.6309 1755.8295 -21726.692 -1971.5647 0 897900 -1971.5712 -1971.5712 3594.4856 4262.707 5875.0951 645.65481 -1971.5712 0 898000 -1971.7168 -1971.7168 -34.560332 -111.64786 -172.05525 180.02212 -1971.7168 0 898100 -1971.7175 -1971.7175 68.311273 33.616572 94.775039 76.542208 -1971.7175 0 898200 -1971.7176 -1971.7176 6.0125894 -6.4836524 21.129739 3.3916821 -1971.7176 0 898300 -1971.7176 -1971.7176 1.4061944 0.65795656 3.2397304 0.32089628 -1971.7176 0 898400 -1971.7176 -1971.7176 0.25802511 0.29606039 0.30018817 0.17782677 -1971.7176 0 898500 -1971.7176 -1971.7176 -0.072210786 0.12382594 -0.3894826 0.049024303 -1971.7176 0 898600 -1971.7176 -1971.7176 -9.4869879e-05 0.073437994 -0.0003587918 -0.073363812 -1971.7176 0 898700 -1971.7176 -1971.7176 -1.2805265e-05 2.4032755e-05 -5.9912472e-05 -2.5360784e-06 -1971.7176 0 898800 -1971.7176 -1971.7176 6.9951814e-07 -8.8845274e-08 -2.5287201e-06 4.7161198e-06 -1971.7176 0 898845 -1971.7176 -1971.7176 1.608954e-08 3.6122763e-09 -3.0109392e-08 7.4765735e-08 -1971.7176 0 Loop time of 2.4488 on 1 procs for 946 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 = -1971.56474105 -1971.71757468 -1971.71757468 Force two-norm initial, final = 20.0175 2.22145e-10 Force max component initial, final = 18.8486 6.48688e-11 Final line search alpha, max atom move = 1 6.48688e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7818 | 1.7818 | 1.7818 | 0.0 | 72.76 Neigh | 0.34813 | 0.34813 | 0.34813 | 0.0 | 14.22 Comm | 0.086629 | 0.086629 | 0.086629 | 0.0 | 3.54 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.04 Other | | 0.2309 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 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 : 898845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898845 -1972.7616 -1972.7616 -6018.1484 -4202.683 2863.2393 -16715.002 -1972.7616 0 898900 -1972.8507 -1972.8507 -71.147775 -891.63236 -707.50728 1385.6963 -1972.8507 0 899000 -1972.8536 -1972.8536 -150.64377 -232.3361 -156.04547 -63.549733 -1972.8536 0 899100 -1972.8536 -1972.8536 -4.7463365 -6.3783669 -10.092358 2.2317154 -1972.8536 0 899200 -1972.8537 -1972.8537 -0.79688626 -1.4478189 -1.6788129 0.73597296 -1972.8537 0 899300 -1972.8537 -1972.8537 0.028242402 0.23538589 0.50533473 -0.65599341 -1972.8537 0 899400 -1972.8537 -1972.8537 -0.0041804733 -0.0017067764 0.0051855251 -0.016020169 -1972.8537 0 899500 -1972.8537 -1972.8537 0.0015925889 0.00078561782 0.0015122226 0.0024799264 -1972.8537 0 899600 -1972.8537 -1972.8537 1.1167281e-07 2.6967404e-07 -5.2973036e-07 5.9507474e-07 -1972.8537 0 899612 -1972.8537 -1972.8537 -3.9079082e-07 -6.0901648e-07 -2.9790164e-07 -2.6545434e-07 -1972.8537 0 Loop time of 2.56718 on 1 procs for 767 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 = -1972.7615772 -1972.85365368 -1972.85365368 Force two-norm initial, final = 15.8758 7.38676e-10 Force max component initial, final = 14.4933 5.27881e-10 Final line search alpha, max atom move = 1 5.27881e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7197 | 1.7197 | 1.7197 | 0.0 | 66.99 Neigh | 0.49563 | 0.49563 | 0.49563 | 0.0 | 19.31 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 4.46 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.04 Other | | 0.236 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 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 : 899612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899612 -1973.478 -1973.478 -3836.9666 -5492.5189 4078.6164 -10096.997 -1973.478 0 899700 -1973.5094 -1973.5094 -161.27103 -203.72976 -188.36865 -91.71467 -1973.5094 0 899800 -1973.5096 -1973.5096 22.197181 3.5442434 40.893361 22.153939 -1973.5096 0 899900 -1973.5096 -1973.5096 -6.0910457 -5.3588787 -4.2452598 -8.6689984 -1973.5096 0 900000 -1973.5096 -1973.5096 -0.0367876 0.22018693 -0.30305325 -0.027496486 -1973.5096 0 900100 -1973.5096 -1973.5096 -0.10931789 -0.22483085 -0.75421078 0.65108795 -1973.5096 0 900200 -1973.5096 -1973.5096 -0.00017765988 0.081591138 0.020140254 -0.10226437 -1973.5096 0 900300 -1973.5096 -1973.5096 -0.18772905 0.035279064 -0.11893352 -0.4795327 -1973.5096 0 900400 -1973.5096 -1973.5096 0.0054952015 0.048701421 0.0019909596 -0.034206776 -1973.5096 0 900500 -1973.5096 -1973.5096 0.00011308449 -0.00040571645 0.00037145689 0.00037351304 -1973.5096 0 900600 -1973.5096 -1973.5096 1.3372375e-05 2.0016804e-05 2.9979817e-06 1.7102341e-05 -1973.5096 0 900700 -1973.5096 -1973.5096 -1.5249995e-07 -3.4431064e-07 -1.2386699e-07 1.0677782e-08 -1973.5096 0 900784 -1973.5096 -1973.5096 -5.4927947e-08 -1.0393551e-07 3.7196901e-08 -9.8045233e-08 -1973.5096 0 Loop time of 4.2791 on 1 procs for 1172 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 = -1973.47795902 -1973.50960726 -1973.50960726 Force two-norm initial, final = 10.9375 1.70376e-10 Force max component initial, final = 8.75163 9.00796e-11 Final line search alpha, max atom move = 1 9.00796e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3085 | 3.3085 | 3.3085 | 0.0 | 77.32 Neigh | 0.31091 | 0.31091 | 0.31091 | 0.0 | 7.27 Comm | 0.12539 | 0.12539 | 0.12539 | 0.0 | 2.93 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.01 Modify | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.04 Other | | 0.5324 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 117 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 : 900784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900784 -1973.6291 -1973.6291 -802.48699 -5665.6317 5139.7026 -1881.5319 -1973.6291 0 900800 -1973.631 -1973.631 37.563647 172.50911 235.36248 -295.18065 -1973.631 0 900900 -1973.6311 -1973.6311 -13.17508 -0.22034158 -34.969532 -4.3353654 -1973.6311 0 901000 -1973.6311 -1973.6311 -0.47919752 8.4889872 11.7875 -21.71408 -1973.6311 0 901100 -1973.6311 -1973.6311 -0.75301015 -0.34035587 -1.4260746 -0.49259998 -1973.6311 0 901200 -1973.6311 -1973.6311 -1.4776049 -1.1750068 -1.3274704 -1.9303377 -1973.6311 0 901300 -1973.6311 -1973.6311 0.041896533 0.18902429 0.45116481 -0.5144995 -1973.6311 0 901400 -1973.6311 -1973.6311 0.20326235 0.08404184 -0.026659273 0.55240448 -1973.6311 0 901500 -1973.6311 -1973.6311 -0.31536996 -0.2033304 -0.39471782 -0.34806166 -1973.6311 0 901600 -1973.6311 -1973.6311 -0.0065102016 -0.01462289 -0.0007641522 -0.0041435627 -1973.6311 0 901700 -1973.6311 -1973.6311 -4.1937134e-05 8.1326064e-06 -8.7727195e-05 -4.6216813e-05 -1973.6311 0 901800 -1973.6311 -1973.6311 -3.2481489e-06 -2.7192887e-06 -3.5678181e-06 -3.4573399e-06 -1973.6311 0 901880 -1973.6311 -1973.6311 -5.6072426e-08 1.3852366e-07 3.6390333e-08 -3.4313127e-07 -1973.6311 0 Loop time of 3.84713 on 1 procs for 1096 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 = -1973.62906927 -1973.6311237 -1973.6311237 Force two-norm initial, final = 6.84551 3.4975e-10 Force max component initial, final = 4.90961 2.97345e-10 Final line search alpha, max atom move = 1 2.97345e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1074 | 3.1074 | 3.1074 | 0.0 | 80.77 Neigh | 0.1469 | 0.1469 | 0.1469 | 0.0 | 3.82 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 4.01 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.03 Other | | 0.4371 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 901880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901880 -1973.294 -1973.294 1972.3442 -5457.0963 5990.5426 5383.5863 -1973.294 0 901900 -1973.3025 -1973.3025 -166.38735 -102.26782 -97.372744 -299.52148 -1973.3025 0 902000 -1973.3035 -1973.3035 -47.305777 -107.73638 -2.1374027 -32.04355 -1973.3035 0 902100 -1973.3036 -1973.3036 2.7038894 3.1459003 3.1322132 1.8335549 -1973.3036 0 902200 -1973.3036 -1973.3036 -9.9361384 -11.104483 -11.774727 -6.9292051 -1973.3036 0 902300 -1973.3036 -1973.3036 -0.12068923 -0.06080538 -0.080805281 -0.22045704 -1973.3036 0 902400 -1973.3036 -1973.3036 -0.00098976681 -0.00098757263 -0.00072662294 -0.0012551049 -1973.3036 0 902500 -1973.3036 -1973.3036 -1.0820622e-05 -5.9798145e-05 2.0606355e-05 6.7299256e-06 -1973.3036 0 902600 -1973.3036 -1973.3036 1.9884005e-06 2.368322e-06 -4.5944489e-07 4.0563244e-06 -1973.3036 0 902630 -1973.3036 -1973.3036 1.093004e-07 4.0338433e-07 5.4902107e-08 -1.3038524e-07 -1973.3036 0 Loop time of 1.68008 on 1 procs for 750 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 = -1973.29402686 -1973.30355334 -1973.30355334 Force two-norm initial, final = 8.56882 5.56718e-10 Force max component initial, final = 5.19093 3.49668e-10 Final line search alpha, max atom move = 1 3.49668e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2781 | 1.2781 | 1.2781 | 0.0 | 76.07 Neigh | 0.1813 | 0.1813 | 0.1813 | 0.0 | 10.79 Comm | 0.056704 | 0.056704 | 0.056704 | 0.0 | 3.38 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.05 Other | | 0.1628 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 902630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902630 -1972.6654 -1972.6654 3688.2039 -4859.8402 5900.3498 10024.102 -1972.6654 0 902700 -1972.6937 -1972.6937 -76.439005 -325.07573 388.48635 -292.72764 -1972.6937 0 902800 -1972.6945 -1972.6945 2.2136524 12.897279 1.1923238 -7.4486453 -1972.6945 0 902900 -1972.6945 -1972.6945 -3.5437531 -6.3970484 -6.4815985 2.2473876 -1972.6945 0 903000 -1972.6945 -1972.6945 1.9983878 6.0676539 -4.8678833 4.7953928 -1972.6945 0 903100 -1972.6945 -1972.6945 -2.6540224 -4.5385541 -1.1407207 -2.2827924 -1972.6945 0 903200 -1972.6945 -1972.6945 -0.11894985 -0.15126127 -0.038165843 -0.16742244 -1972.6945 0 903300 -1972.6945 -1972.6945 -0.01282878 0.0027003425 -0.034939404 -0.0062472767 -1972.6945 0 903400 -1972.6945 -1972.6945 -1.8175518e-05 -2.004109e-05 -1.3740369e-05 -2.0745095e-05 -1972.6945 0 903500 -1972.6945 -1972.6945 -5.6255259e-08 2.5169232e-08 -1.1951906e-07 -7.4415949e-08 -1972.6945 0 903536 -1972.6945 -1972.6945 -5.0339522e-08 7.7294308e-08 -1.1728331e-07 -1.1102956e-07 -1972.6945 0 Loop time of 2.29504 on 1 procs for 906 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 = -1972.6653687 -1972.69453725 -1972.69453725 Force two-norm initial, final = 11.2965 1.58188e-10 Force max component initial, final = 8.68706 1.01643e-10 Final line search alpha, max atom move = 1 1.01643e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7618 | 1.7618 | 1.7618 | 0.0 | 76.77 Neigh | 0.23754 | 0.23754 | 0.23754 | 0.0 | 10.35 Comm | 0.10182 | 0.10182 | 0.10182 | 0.0 | 4.44 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.05 Other | | 0.1925 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60306 ave 60306 max 60306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60306 Ave neighs/atom = 519.879 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 : 903536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903536 -1971.9306 -1971.9306 4521.5293 -4098.0912 5432.024 12230.655 -1971.9306 0 903600 -1971.9704 -1971.9704 -350.09696 -481.63288 -253.90327 -314.75475 -1971.9704 0 903700 -1971.9715 -1971.9715 -28.31569 29.749611 -62.589881 -52.106799 -1971.9715 0 903800 -1971.9715 -1971.9715 -1.225227 -1.3039728 0.72599656 -3.0977048 -1971.9715 0 903900 -1971.9715 -1971.9715 2.6850906 0.70575757 2.4321824 4.9173319 -1971.9715 0 904000 -1971.9715 -1971.9715 -0.64329717 -0.74002239 -0.63594602 -0.55392309 -1971.9715 0 904100 -1971.9715 -1971.9715 -0.093351238 -0.10090397 -0.12815728 -0.050992462 -1971.9715 0 904185 -1971.9715 -1971.9715 0.0021313324 0.0017758689 0.0026058778 0.0020122505 -1971.9715 0 Loop time of 1.66411 on 1 procs for 649 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.93063612 -1971.97154978 -1971.97154978 Force two-norm initial, final = 12.6107 4.43309e-06 Force max component initial, final = 10.6014 2.25905e-06 Final line search alpha, max atom move = 1 2.25905e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2128 | 1.2128 | 1.2128 | 0.0 | 72.88 Neigh | 0.2525 | 0.2525 | 0.2525 | 0.0 | 15.17 Comm | 0.049435 | 0.049435 | 0.049435 | 0.0 | 2.97 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.012939 | 0.012939 | 0.012939 | 0.0 | 0.78 Other | | 0.1363 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 904185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904185 -1971.2199 -1971.2199 4424.2723 -3440.0095 4632.8241 12080.002 -1971.2199 0 904200 -1971.2521 -1971.2521 -1629.1377 -2834.5726 867.00073 -2919.8412 -1971.2521 0 904300 -1971.2591 -1971.2591 20.216702 -60.714767 -209.96978 331.33465 -1971.2591 0 904400 -1971.2594 -1971.2594 -30.748418 -50.089888 -3.9327954 -38.222572 -1971.2594 0 904500 -1971.2595 -1971.2595 -6.0876178 -8.1778304 -6.0089826 -4.0760403 -1971.2595 0 904600 -1971.2595 -1971.2595 1.0942787 -3.4002425 1.8065197 4.8765589 -1971.2595 0 904700 -1971.2595 -1971.2595 -0.45327725 -0.46696429 -0.31375783 -0.57910964 -1971.2595 0 904800 -1971.2595 -1971.2595 -0.035562808 -0.062200777 0.0066060607 -0.051093707 -1971.2595 0 904900 -1971.2595 -1971.2595 9.439144e-08 6.7653916e-05 -0.00027470999 0.00020733925 -1971.2595 0 904976 -1971.2595 -1971.2595 -1.6632428e-06 -1.6463933e-06 -1.9259576e-06 -1.4173773e-06 -1971.2595 0 Loop time of 1.78721 on 1 procs for 791 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 = -1971.21992387 -1971.25947105 -1971.25947105 Force two-norm initial, final = 12.0932 2.52684e-09 Force max component initial, final = 10.4734 1.6701e-09 Final line search alpha, max atom move = 1 1.6701e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3034 | 1.3034 | 1.3034 | 0.0 | 72.93 Neigh | 0.30607 | 0.30607 | 0.30607 | 0.0 | 17.13 Comm | 0.054964 | 0.054964 | 0.054964 | 0.0 | 3.08 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.05 Other | | 0.1217 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 904976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904976 -1970.6061 -1970.6061 3910.0474 -2614.6692 3794.7816 10550.03 -1970.6061 0 905000 -1970.6335 -1970.6335 165.95243 68.874484 71.464418 357.51838 -1970.6335 0 905100 -1970.6364 -1970.6364 58.782438 52.646937 34.547071 89.153307 -1970.6364 0 905200 -1970.6364 -1970.6364 3.8154605 -13.971487 -6.4284183 31.846286 -1970.6364 0 905300 -1970.6364 -1970.6364 7.1875391 10.095802 2.8967096 8.5701061 -1970.6364 0 905400 -1970.6365 -1970.6365 2.5204495 2.940232 1.2168579 3.4042586 -1970.6365 0 905500 -1970.6365 -1970.6365 0.064301481 -0.047831208 0.061914443 0.17882121 -1970.6365 0 905600 -1970.6365 -1970.6365 -0.14215906 -0.24695976 -0.16422738 -0.015290039 -1970.6365 0 905700 -1970.6365 -1970.6365 -0.086761966 0.073686436 0.0028119062 -0.33678424 -1970.6365 0 905800 -1970.6365 -1970.6365 0.0018498852 0.012440412 -0.072967328 0.066076572 -1970.6365 0 905900 -1970.6365 -1970.6365 -4.3021009e-07 4.6679617e-05 -6.2813352e-06 -4.1688912e-05 -1970.6365 0 905960 -1970.6365 -1970.6365 1.4781476e-06 -1.8841034e-05 2.805578e-05 -4.7803035e-06 -1970.6365 0 Loop time of 2.88094 on 1 procs for 984 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 = -1970.60614151 -1970.63645027 -1970.63645027 Force two-norm initial, final = 10.4139 4.11766e-08 Force max component initial, final = 9.14922 2.43348e-08 Final line search alpha, max atom move = 1 2.43348e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.064 | 2.064 | 2.064 | 0.0 | 71.64 Neigh | 0.41455 | 0.41455 | 0.41455 | 0.0 | 14.39 Comm | 0.13507 | 0.13507 | 0.13507 | 0.0 | 4.69 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.04 Other | | 0.2659 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 905960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905960 -1970.1293 -1970.1293 3027.3974 -1875.1573 2737.9792 8219.3703 -1970.1293 0 906000 -1970.1467 -1970.1467 -496.46617 -493.24889 -418.018 -578.13161 -1970.1467 0 906100 -1970.1479 -1970.1479 -118.54719 -110.6211 -19.217725 -225.80276 -1970.1479 0 906200 -1970.1479 -1970.1479 2.7383273 3.9921278 2.0605121 2.162342 -1970.1479 0 906300 -1970.1479 -1970.1479 -0.039648955 -0.15586802 0.4413127 -0.40439154 -1970.1479 0 906400 -1970.1479 -1970.1479 0.051919072 0.3046796 -0.11297526 -0.035947121 -1970.1479 0 906500 -1970.1479 -1970.1479 -0.00019779407 -0.0039884588 7.7259506e-05 0.0033178171 -1970.1479 0 906600 -1970.1479 -1970.1479 -5.2268322e-05 -2.0006083e-05 -4.5056596e-05 -9.1742287e-05 -1970.1479 0 906700 -1970.1479 -1970.1479 -1.5425407e-07 -2.3040901e-07 6.2159676e-07 -8.5394996e-07 -1970.1479 0 906738 -1970.1479 -1970.1479 -3.1505462e-07 -1.3857221e-06 6.9610195e-08 3.7094802e-07 -1970.1479 0 Loop time of 2.86241 on 1 procs for 778 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 = -1970.12931539 -1970.14792115 -1970.14792115 Force two-norm initial, final = 8.02746 1.25686e-09 Force max component initial, final = 7.12963 1.20228e-09 Final line search alpha, max atom move = 1 1.20228e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0641 | 2.0641 | 2.0641 | 0.0 | 72.11 Neigh | 0.41242 | 0.41242 | 0.41242 | 0.0 | 14.41 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 3.67 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.03 Other | | 0.2797 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 906738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906738 -1969.8091 -1969.8091 1977.5727 -1356.8957 1768.7934 5520.8204 -1969.8091 0 906800 -1969.8173 -1969.8173 -133.07753 63.294509 -471.6457 9.1185915 -1969.8173 0 906900 -1969.8176 -1969.8176 -40.251675 -45.384429 -27.621465 -47.749131 -1969.8176 0 907000 -1969.8176 -1969.8176 -3.1353919 -1.3654955 -1.3432015 -6.6974787 -1969.8176 0 907100 -1969.8176 -1969.8176 1.0133807 -2.3574672 2.3759252 3.0216842 -1969.8176 0 907200 -1969.8176 -1969.8176 0.80707162 1.0107421 -0.24111609 1.6515889 -1969.8176 0 907300 -1969.8176 -1969.8176 0.036962362 -0.08526319 0.044353724 0.15179655 -1969.8176 0 907368 -1969.8176 -1969.8176 0.016682983 -0.055941851 -0.012951363 0.11894216 -1969.8176 0 Loop time of 1.5551 on 1 procs for 630 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 = -1969.80912159 -1969.81764228 -1969.81764228 Force two-norm initial, final = 5.39196 0.000116524 Force max component initial, final = 4.78971 0.000103189 Final line search alpha, max atom move = 1 0.000103189 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 71.38 Neigh | 0.22391 | 0.22391 | 0.22391 | 0.0 | 14.40 Comm | 0.077407 | 0.077407 | 0.077407 | 0.0 | 4.98 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.05 Other | | 0.1428 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 907368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907368 -1969.6559 -1969.6559 974.1047 -569.29848 881.73991 2609.8727 -1969.6559 0 907400 -1969.6578 -1969.6578 -20.751557 -162.1759 -235.72194 335.64317 -1969.6578 0 907500 -1969.658 -1969.658 1.0335733 -5.9828376 -1.1742856 10.257843 -1969.658 0 907600 -1969.658 -1969.658 -2.9971214 -3.925886 -3.9475169 -1.1179613 -1969.658 0 907700 -1969.658 -1969.658 1.40502 1.0068126 1.7925645 1.415683 -1969.658 0 907800 -1969.658 -1969.658 -0.4240414 -0.37086977 -0.62061172 -0.2806427 -1969.658 0 907900 -1969.658 -1969.658 0.017474483 0.088363184 0.048390482 -0.084330218 -1969.658 0 908000 -1969.658 -1969.658 0.0099684002 0.0080644022 0.014302106 0.0075386922 -1969.658 0 908100 -1969.658 -1969.658 -0.00020250308 -0.00022675947 -0.00030230491 -7.8444872e-05 -1969.658 0 908200 -1969.658 -1969.658 2.8504021e-07 -3.6314724e-07 -4.1291644e-07 1.6311843e-06 -1969.658 0 908300 -1969.658 -1969.658 5.1048298e-08 7.2398176e-08 -9.1136201e-09 8.9860337e-08 -1969.658 0 908314 -1969.658 -1969.658 -5.3456152e-08 1.5625203e-07 -1.0036971e-07 -2.1625077e-07 -1969.658 0 Loop time of 2.74043 on 1 procs for 946 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 = -1969.6559304 -1969.65797177 -1969.65797177 Force two-norm initial, final = 2.5528 2.52091e-10 Force max component initial, final = 2.26454 1.87636e-10 Final line search alpha, max atom move = 1 1.87636e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2333 | 2.2333 | 2.2333 | 0.0 | 81.49 Neigh | 0.14303 | 0.14303 | 0.14303 | 0.0 | 5.22 Comm | 0.13524 | 0.13524 | 0.13524 | 0.0 | 4.94 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.04 Other | | 0.2275 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 908314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908314 -1969.6723 -1969.6723 -35.720485 54.802704 -11.516038 -150.44812 -1969.6723 0 908400 -1969.6723 -1969.6723 0.069719268 1.4020576 4.8626306 -6.0555304 -1969.6723 0 908500 -1969.6723 -1969.6723 -0.012238046 0.98776919 -1.4608168 0.43633346 -1969.6723 0 908564 -1969.6723 -1969.6723 0.063313096 0.039153969 -0.050741581 0.2015269 -1969.6723 0 Loop time of 0.771193 on 1 procs for 250 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 = -1969.6722869 -1969.67229544 -1969.67229544 Force two-norm initial, final = 0.147673 0.000248087 Force max component initial, final = 0.130549 0.000174872 Final line search alpha, max atom move = 1 0.000174872 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6346 | 0.6346 | 0.6346 | 0.0 | 82.29 Neigh | 0.03117 | 0.03117 | 0.03117 | 0.0 | 4.04 Comm | 0.01616 | 0.01616 | 0.01616 | 0.0 | 2.10 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.04 Other | | 0.08894 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908564 -1969.8578 -1969.8578 -1165.5373 584.25222 -978.69391 -3102.1703 -1969.8578 0 908600 -1969.8603 -1969.8603 -51.058012 -131.5544 6.2630649 -27.882701 -1969.8603 0 908700 -1969.8605 -1969.8605 3.492912 2.755942 4.2957347 3.4270595 -1969.8605 0 908800 -1969.8605 -1969.8605 -1.0925606 -0.65514397 -1.4492186 -1.1733193 -1969.8605 0 908900 -1969.8605 -1969.8605 0.73294046 0.082384763 -1.1681185 3.2845551 -1969.8605 0 909000 -1969.8605 -1969.8605 -0.079345655 -0.27010337 -0.03154346 0.063609868 -1969.8605 0 909100 -1969.8605 -1969.8605 -0.033084502 -0.022741456 0.0090605335 -0.085572584 -1969.8605 0 909200 -1969.8605 -1969.8605 0.0033971035 -0.00074037288 0.0034739094 0.0074577739 -1969.8605 0 909300 -1969.8605 -1969.8605 2.1329323e-05 7.0293199e-05 1.1590755e-05 -1.7895986e-05 -1969.8605 0 909400 -1969.8605 -1969.8605 -1.7436434e-07 -3.3559672e-07 8.4034131e-08 -2.7153043e-07 -1969.8605 0 909459 -1969.8605 -1969.8605 3.9671234e-09 -8.4209899e-09 -9.9352877e-09 3.0257648e-08 -1969.8605 0 Loop time of 2.18235 on 1 procs for 895 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 = -1969.85778845 -1969.86045597 -1969.86045597 Force two-norm initial, final = 2.98653 4.83096e-11 Force max component initial, final = 2.69186 2.62557e-11 Final line search alpha, max atom move = 1 2.62557e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6919 | 1.6919 | 1.6919 | 0.0 | 77.52 Neigh | 0.22069 | 0.22069 | 0.22069 | 0.0 | 10.11 Comm | 0.082104 | 0.082104 | 0.082104 | 0.0 | 3.76 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.05 Other | | 0.1865 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909459 -1970.2084 -1970.2084 -1942.5649 1465.1985 -1770.3289 -5522.5641 -1970.2084 0 909500 -1970.2174 -1970.2174 -160.09407 -10.391028 -150.24741 -319.64376 -1970.2174 0 909600 -1970.2178 -1970.2178 -6.0401065 -5.8984312 -14.579694 2.3578058 -1970.2178 0 909700 -1970.2178 -1970.2178 -1.7646509 -1.6458452 -9.6694382 6.0213307 -1970.2178 0 909800 -1970.2178 -1970.2178 -0.77066893 0.019256381 -0.83535425 -1.4959089 -1970.2178 0 909900 -1970.2178 -1970.2178 -0.33386237 -0.015163674 -0.041908268 -0.94451516 -1970.2178 0 909974 -1970.2178 -1970.2178 0.18861708 0.2941794 0.088508116 0.18316372 -1970.2178 0 Loop time of 1.25651 on 1 procs for 515 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 = -1970.20844366 -1970.21777561 -1970.21777561 Force two-norm initial, final = 5.4193 0.000360992 Force max component initial, final = 4.79175 0.000255206 Final line search alpha, max atom move = 1 0.000255206 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83646 | 0.83646 | 0.83646 | 0.0 | 66.57 Neigh | 0.21833 | 0.21833 | 0.21833 | 0.0 | 17.38 Comm | 0.062503 | 0.062503 | 0.062503 | 0.0 | 4.97 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.05 Other | | 0.1385 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 909974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909974 -1970.712 -1970.712 -2944.4289 1856.0634 -2656.7922 -8032.5579 -1970.712 0 910000 -1970.7296 -1970.7296 -323.03404 -139.588 -1350.4455 520.9314 -1970.7296 0 910100 -1970.7312 -1970.7312 81.557546 -122.98836 86.599304 281.06169 -1970.7312 0 910200 -1970.7313 -1970.7313 4.3133153 7.884018 10.554784 -5.4988559 -1970.7313 0 910300 -1970.7313 -1970.7313 -0.69388817 0.44920023 -0.19696256 -2.3339022 -1970.7313 0 910400 -1970.7313 -1970.7313 3.1843906 -1.2464679 -2.2490128 13.048653 -1970.7313 0 910500 -1970.7313 -1970.7313 0.83433085 0.048657634 1.4016336 1.0527013 -1970.7313 0 910600 -1970.7313 -1970.7313 -0.094712397 0.17018699 -0.5532603 0.09893612 -1970.7313 0 910700 -1970.7313 -1970.7313 0.00068083258 0.080853926 -0.036080402 -0.042731026 -1970.7313 0 910800 -1970.7313 -1970.7313 7.3029912e-06 1.1479549e-05 9.4905276e-06 9.3889676e-07 -1970.7313 0 910900 -1970.7313 -1970.7313 5.4534331e-07 5.7595536e-07 6.786351e-07 3.8143946e-07 -1970.7313 0 911000 -1970.7313 -1970.7313 -2.0210742e-08 -2.4682616e-08 -6.2233524e-08 2.6283914e-08 -1970.7313 0 911026 -1970.7313 -1970.7313 5.6816363e-08 4.6377069e-08 3.4097926e-08 8.9974096e-08 -1970.7313 0 Loop time of 2.83091 on 1 procs for 1052 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 = -1970.71202383 -1970.7312786 -1970.7312786 Force two-norm initial, final = 7.83811 1.04615e-10 Force max component initial, final = 6.96869 7.80596e-11 Final line search alpha, max atom move = 1 7.80596e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2478 | 2.2478 | 2.2478 | 0.0 | 79.40 Neigh | 0.18329 | 0.18329 | 0.18329 | 0.0 | 6.47 Comm | 0.080036 | 0.080036 | 0.080036 | 0.0 | 2.83 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.04 Other | | 0.3183 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 911026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911026 -1971.345 -1971.345 -3589.3817 2539.9617 -3463.6319 -9844.4748 -1971.345 0 911100 -1971.3739 -1971.3739 245.53743 9.9434163 507.17113 219.49775 -1971.3739 0 911200 -1971.3747 -1971.3747 23.923778 55.780911 25.6066 -9.6161775 -1971.3747 0 911300 -1971.3747 -1971.3747 -16.795764 -22.933456 -8.6670376 -18.7868 -1971.3747 0 911400 -1971.3747 -1971.3747 -0.3593835 0.08598853 -0.50584049 -0.65829853 -1971.3747 0 911500 -1971.3747 -1971.3747 0.086125889 0.086183064 0.36734268 -0.19514808 -1971.3747 0 911600 -1971.3747 -1971.3747 0.0092213817 -0.00072356401 0.019187585 0.0092001238 -1971.3747 0 911700 -1971.3747 -1971.3747 0.0004381898 -0.0017796886 0.00055964276 0.0025346152 -1971.3747 0 911800 -1971.3747 -1971.3747 -7.0723189e-09 -2.1629438e-07 3.9222667e-08 1.5585475e-07 -1971.3747 0 911876 -1971.3747 -1971.3747 4.0062782e-08 1.7319416e-08 -2.0600624e-08 1.2346955e-07 -1971.3747 0 Loop time of 1.84177 on 1 procs for 850 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 = -1971.34501662 -1971.37474563 -1971.37474563 Force two-norm initial, final = 9.71708 1.46922e-10 Force max component initial, final = 8.53904 1.07101e-10 Final line search alpha, max atom move = 1 1.07101e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 72.50 Neigh | 0.28542 | 0.28542 | 0.28542 | 0.0 | 15.50 Comm | 0.060707 | 0.060707 | 0.060707 | 0.0 | 3.30 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.05 Other | | 0.1592 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 178 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 : 911876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911876 -1972.0613 -1972.0613 -4075.9648 3134.8867 -4256.905 -11105.876 -1972.0613 0 911900 -1972.0952 -1972.0952 -1475.9548 714.6258 -4616.7017 -525.78837 -1972.0952 0 912000 -1972.0989 -1972.0989 26.098508 18.889028 34.936754 24.469741 -1972.0989 0 912100 -1972.099 -1972.099 0.48733631 0.47121403 0.54138053 0.44941436 -1972.099 0 912200 -1972.099 -1972.099 -0.80440381 -0.83958333 -0.1759846 -1.3976435 -1972.099 0 912300 -1972.099 -1972.099 0.28130378 -0.2098663 0.51461212 0.53916552 -1972.099 0 912400 -1972.099 -1972.099 -0.0016240119 0.0090271022 -0.017568286 0.0036691486 -1972.099 0 912500 -1972.099 -1972.099 -0.001138697 -0.0030329915 0.0046059362 -0.0049890357 -1972.099 0 912600 -1972.099 -1972.099 -9.7128228e-05 -0.000206222 -0.00016264868 7.7485987e-05 -1972.099 0 912700 -1972.099 -1972.099 1.8565843e-07 1.349155e-07 1.3084903e-07 2.9121074e-07 -1972.099 0 912735 -1972.099 -1972.099 5.1473992e-08 2.6588721e-08 4.8404062e-08 7.9429193e-08 -1972.099 0 Loop time of 2.24661 on 1 procs for 859 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.06129 -1972.0990131 -1972.0990131 Force two-norm initial, final = 11.1051 1.22712e-10 Force max component initial, final = 9.631 6.88844e-11 Final line search alpha, max atom move = 1 6.88844e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6162 | 1.6162 | 1.6162 | 0.0 | 71.94 Neigh | 0.35029 | 0.35029 | 0.35029 | 0.0 | 15.59 Comm | 0.077157 | 0.077157 | 0.077157 | 0.0 | 3.43 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.05 Other | | 0.2015 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912735 -1972.7829 -1972.7829 -4000.3173 3894.7636 -4937.0566 -10958.659 -1972.7829 0 912800 -1972.8192 -1972.8192 177.6228 202.76257 -1404.5082 1734.614 -1972.8192 0 912900 -1972.8203 -1972.8203 -85.179698 -47.79602 -99.263099 -108.47998 -1972.8203 0 913000 -1972.8203 -1972.8203 14.10369 42.578699 -6.3844416 6.1168119 -1972.8203 0 913100 -1972.8203 -1972.8203 4.7514001 10.901513 -2.6979608 6.050648 -1972.8203 0 913200 -1972.8203 -1972.8203 0.16324505 0.52466251 0.99204163 -1.026969 -1972.8203 0 913300 -1972.8203 -1972.8203 0.036839922 0.61599205 0.035343229 -0.54081551 -1972.8203 0 913400 -1972.8203 -1972.8203 0.0027898132 -0.041203505 0.021129321 0.028443624 -1972.8203 0 913500 -1972.8203 -1972.8203 1.5752222e-05 0.00010007704 -0.00010126747 4.8447102e-05 -1972.8203 0 913600 -1972.8203 -1972.8203 1.0731315e-06 4.6979206e-06 2.3330462e-06 -3.8115724e-06 -1972.8203 0 913700 -1972.8203 -1972.8203 1.9200267e-07 1.6036627e-07 1.2461383e-07 2.9102791e-07 -1972.8203 0 913709 -1972.8203 -1972.8203 -3.7295595e-08 -1.6276347e-08 2.9023568e-08 -1.24634e-07 -1972.8203 0 Loop time of 2.21475 on 1 procs for 974 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 = -1972.78291555 -1972.82034665 -1972.82034665 Force two-norm initial, final = 11.3765 1.20748e-10 Force max component initial, final = 9.50094 1.08062e-10 Final line search alpha, max atom move = 1 1.08062e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6395 | 1.6395 | 1.6395 | 0.0 | 74.03 Neigh | 0.27765 | 0.27765 | 0.27765 | 0.0 | 12.54 Comm | 0.09481 | 0.09481 | 0.09481 | 0.0 | 4.28 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.05 Other | | 0.2013 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60045 ave 60045 max 60045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60045 Ave neighs/atom = 517.629 Neighbor list builds = 200 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 : 913709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913709 -1973.3811 -1973.3811 -3199.6101 4618.7367 -5429.0856 -8788.4815 -1973.3811 0 913800 -1973.4062 -1973.4062 36.458219 97.415885 34.703101 -22.744329 -1973.4062 0 913900 -1973.4064 -1973.4064 -4.3676579 0.74863086 -19.448223 5.5966189 -1973.4064 0 914000 -1973.4064 -1973.4064 0.65292596 -3.9818345 1.1804851 4.7601272 -1973.4064 0 914088 -1973.4064 -1973.4064 0.31565652 0.76687539 0.5134151 -0.33332093 -1973.4064 0 Loop time of 1.07195 on 1 procs for 379 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.38111963 -1973.40636176 -1973.40636176 Force two-norm initial, final = 10.1267 0.00105921 Force max component initial, final = 7.61759 0.000664425 Final line search alpha, max atom move = 1 0.000664425 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70418 | 0.70418 | 0.70418 | 0.0 | 65.69 Neigh | 0.2306 | 0.2306 | 0.2306 | 0.0 | 21.51 Comm | 0.055152 | 0.055152 | 0.055152 | 0.0 | 5.14 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.05 Other | | 0.08143 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 914088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914088 -1973.6791 -1973.6791 -1516.3048 5315.2514 -5560.7353 -4303.4304 -1973.6791 0 914100 -1973.6849 -1973.6849 -176.46366 58.98181 -318.11341 -270.2594 -1973.6849 0 914200 -1973.686 -1973.686 26.181178 23.291351 5.1975768 50.054607 -1973.686 0 914300 -1973.686 -1973.686 -2.9646832 -1.4276886 -2.3712012 -5.0951598 -1973.686 0 914400 -1973.686 -1973.686 1.7842408 -0.65943001 -0.67843663 6.690589 -1973.686 0 914500 -1973.686 -1973.686 0.1863937 0.11570741 0.28666866 0.15680504 -1973.686 0 914600 -1973.686 -1973.686 -0.070755224 -0.016056251 0.034215429 -0.23042485 -1973.686 0 914700 -1973.686 -1973.686 -0.022655338 -0.015776434 -0.024209898 -0.027979681 -1973.686 0 914800 -1973.686 -1973.686 -0.00011459845 -0.0001747268 -2.5593808e-05 -0.00014347475 -1973.686 0 914876 -1973.686 -1973.686 1.0916658e-07 -2.1221145e-06 1.1258587e-07 2.3370284e-06 -1973.686 0 Loop time of 1.7986 on 1 procs for 788 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 = -1973.67910328 -1973.68601309 -1973.68601309 Force two-norm initial, final = 7.73896 4.05191e-09 Force max component initial, final = 4.81897 2.02535e-09 Final line search alpha, max atom move = 1 2.02535e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3874 | 1.3874 | 1.3874 | 0.0 | 77.14 Neigh | 0.15445 | 0.15445 | 0.15445 | 0.0 | 8.59 Comm | 0.058942 | 0.058942 | 0.058942 | 0.0 | 3.28 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.05 Other | | 0.1965 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 114 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 : 914876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914876 -1973.4938 -1973.4938 1135.791 5749.631 -5206.472 2864.214 -1973.4938 0 914900 -1973.4971 -1973.4971 -9.5498714 -60.365403 65.881014 -34.165225 -1973.4971 0 915000 -1973.4973 -1973.4973 8.8334336 -9.3152705 9.2598469 26.555724 -1973.4973 0 915100 -1973.4973 -1973.4973 -13.617264 -28.223272 -0.72422428 -11.904295 -1973.4973 0 915200 -1973.4973 -1973.4973 -0.60860428 -2.2625899 0.68032283 -0.24354573 -1973.4973 0 915300 -1973.4973 -1973.4973 0.15909176 -0.0039631535 0.2649508 0.21628762 -1973.4973 0 915400 -1973.4973 -1973.4973 0.0045392541 0.0015260613 0.0019969446 0.010094756 -1973.4973 0 915500 -1973.4973 -1973.4973 0.0001422167 0.00030928697 -5.9434448e-05 0.00017679759 -1973.4973 0 915600 -1973.4973 -1973.4973 7.7023788e-07 4.1232814e-06 2.9647973e-06 -4.777365e-06 -1973.4973 0 915700 -1973.4973 -1973.4973 -5.3116112e-08 -6.4178052e-08 -7.6022476e-08 -1.9147808e-08 -1973.4973 0 915705 -1973.4973 -1973.4973 -1.1669047e-09 1.8541065e-08 -1.1081954e-09 -2.0933584e-08 -1973.4973 0 Loop time of 2.02894 on 1 procs for 829 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 = -1973.49381556 -1973.49729525 -1973.49729525 Force two-norm initial, final = 7.21265 4.56945e-11 Force max component initial, final = 4.98224 1.81394e-11 Final line search alpha, max atom move = 1 1.81394e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6337 | 1.6337 | 1.6337 | 0.0 | 80.52 Neigh | 0.14561 | 0.14561 | 0.14561 | 0.0 | 7.18 Comm | 0.055863 | 0.055863 | 0.055863 | 0.0 | 2.75 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.05 Other | | 0.1926 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 915705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915705 -1972.7294 -1972.7294 4352.6772 5615.3213 -4393.014 11835.724 -1972.7294 0 915800 -1972.7695 -1972.7695 -130.66482 -71.457533 -245.46071 -75.076229 -1972.7695 0 915900 -1972.7699 -1972.7699 -53.520405 -83.083948 -23.600538 -53.876729 -1972.7699 0 916000 -1972.7699 -1972.7699 -3.5499287 -18.46324 6.1261397 1.6873147 -1972.7699 0 916100 -1972.7699 -1972.7699 -4.8802694 4.1347338 -4.4207832 -14.354759 -1972.7699 0 916200 -1972.7699 -1972.7699 1.9430312 2.2759969 2.4776269 1.0754699 -1972.7699 0 916300 -1972.7699 -1972.7699 0.00035357173 0.0040261848 -0.0016755215 -0.0012899481 -1972.7699 0 916400 -1972.7699 -1972.7699 8.6033119e-07 -1.7312313e-05 -6.8620022e-06 2.6755308e-05 -1972.7699 0 916500 -1972.7699 -1972.7699 6.1071284e-07 9.5163376e-07 9.7290919e-08 7.8321385e-07 -1972.7699 0 916540 -1972.7699 -1972.7699 -3.0107138e-08 -2.6513812e-08 -9.8834469e-09 -5.3924156e-08 -1972.7699 0 Loop time of 2.17221 on 1 procs for 835 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 = -1972.72941277 -1972.76986847 -1972.76986847 Force two-norm initial, final = 12.4521 7.32491e-11 Force max component initial, final = 10.2567 4.67266e-11 Final line search alpha, max atom move = 1 4.67266e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.561 | 1.561 | 1.561 | 0.0 | 71.86 Neigh | 0.27729 | 0.27729 | 0.27729 | 0.0 | 12.77 Comm | 0.17037 | 0.17037 | 0.17037 | 0.0 | 7.84 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.04 Other | | 0.1624 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 916540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916540 -1971.4629 -1971.4629 7415.8787 4911.66 -3248.5593 20584.535 -1971.4629 0 916600 -1971.5733 -1971.5733 336.07688 2571.5446 -2328.4969 765.18292 -1971.5733 0 916700 -1971.576 -1971.576 -178.24489 -782.66498 486.95789 -239.02759 -1971.576 0 916800 -1971.5761 -1971.5761 -18.147841 -10.61496 -27.850663 -15.9779 -1971.5761 0 916900 -1971.5761 -1971.5761 0.012402362 1.9551763 -0.31999269 -1.5979766 -1971.5761 0 917000 -1971.5761 -1971.5761 -8.8159734 -22.602688 2.1365781 -5.9818104 -1971.5761 0 917090 -1971.5761 -1971.5761 -0.37417416 -0.19295141 -0.46160568 -0.46796537 -1971.5761 0 Loop time of 1.63153 on 1 procs for 550 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 = -1971.4629126 -1971.57613176 -1971.57613176 Force two-norm initial, final = 19.474 0.000604189 Force max component initial, final = 17.8425 0.000405585 Final line search alpha, max atom move = 1 0.000405585 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 66.72 Neigh | 0.3353 | 0.3353 | 0.3353 | 0.0 | 20.55 Comm | 0.062635 | 0.062635 | 0.062635 | 0.0 | 3.84 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.04 Other | | 0.1443 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 917090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917090 -1969.9037 -1969.9037 9547.1507 3648.3933 -2138.5397 27131.598 -1969.9037 0 917100 -1970.0516 -1970.0516 3700.8908 -246.60684 8932.9931 2416.2862 -1970.0516 0 917200 -1970.0876 -1970.0876 -343.66154 -202.75656 -249.72019 -578.50788 -1970.0876 0 917300 -1970.0879 -1970.0879 -117.32665 -120.88474 -125.97223 -105.12299 -1970.0879 0 917400 -1970.0879 -1970.0879 -10.109459 -8.1672419 -15.996457 -6.1646799 -1970.0879 0 917500 -1970.0879 -1970.0879 -0.38158815 0.025456292 -0.18180529 -0.98841546 -1970.0879 0 917600 -1970.0879 -1970.0879 -0.27691602 0.48700336 0.21857539 -1.5363268 -1970.0879 0 917700 -1970.0879 -1970.0879 -0.0056723554 0.19029026 0.29555299 -0.50286031 -1970.0879 0 917800 -1970.0879 -1970.0879 -0.08150874 -0.34513996 0.11008806 -0.0094743244 -1970.0879 0 917900 -1970.0879 -1970.0879 0.00069617744 -0.0014721784 0.0044041165 -0.00084340581 -1970.0879 0 918000 -1970.0879 -1970.0879 0.00033367881 5.0675112e-05 0.00049017419 0.00046018713 -1970.0879 0 918100 -1970.0879 -1970.0879 3.961283e-06 -4.0915094e-06 7.142486e-06 8.8328724e-06 -1970.0879 0 918192 -1970.0879 -1970.0879 -7.1425315e-08 3.8152999e-08 6.7205441e-08 -3.1963438e-07 -1970.0879 0 Loop time of 3.26376 on 1 procs for 1102 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 = -1969.90366982 -1970.08794541 -1970.08794541 Force two-norm initial, final = 25.0117 3.00615e-10 Force max component initial, final = 23.5269 2.77137e-10 Final line search alpha, max atom move = 1 2.77137e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3944 | 2.3944 | 2.3944 | 0.0 | 73.36 Neigh | 0.44893 | 0.44893 | 0.44893 | 0.0 | 13.76 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 4.10 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.04 Other | | 0.285 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 210 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 : 918192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918192 -1968.2686 -1968.2686 10440.3 2237.5091 -1251.4163 30334.808 -1968.2686 0 918200 -1968.4246 -1968.4246 -9703.8946 -15674.54 -10731.367 -2705.7763 -1968.4246 0 918300 -1968.4888 -1968.4888 -212.46886 -412.49381 -146.00213 -78.910639 -1968.4888 0 918400 -1968.4899 -1968.4899 -65.502431 12.166986 -78.01809 -130.65619 -1968.4899 0 918500 -1968.4899 -1968.4899 2.0060674 5.1030711 -1.0800912 1.9952223 -1968.4899 0 918600 -1968.4899 -1968.4899 -5.0151702 0.93218475 -5.2754965 -10.702199 -1968.4899 0 918691 -1968.4899 -1968.4899 0.72828848 1.369983 -0.22143953 1.036322 -1968.4899 0 Loop time of 1.78761 on 1 procs for 499 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.26859619 -1968.48990241 -1968.48990241 Force two-norm initial, final = 27.7331 0.00163649 Force max component initial, final = 26.3183 0.00118943 Final line search alpha, max atom move = 1 0.00118943 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1688 | 1.1688 | 1.1688 | 0.0 | 65.38 Neigh | 0.41046 | 0.41046 | 0.41046 | 0.0 | 22.96 Comm | 0.049985 | 0.049985 | 0.049985 | 0.0 | 2.80 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.04 Other | | 0.1575 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 258 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 : 918691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918691 -1966.6983 -1966.6983 10364.339 891.04247 -625.91682 30827.892 -1966.6983 0 918700 -1966.875 -1966.875 -10987.728 -15462.809 -13107.806 -4392.5702 -1966.875 0 918800 -1966.9203 -1966.9203 1596.2818 2798.5064 439.30086 1551.0383 -1966.9203 0 918900 -1966.921 -1966.921 -19.113586 -18.464034 31.594981 -70.471706 -1966.921 0 919000 -1966.921 -1966.921 -0.84234117 5.1499455 -0.89188694 -6.7850821 -1966.921 0 919100 -1966.921 -1966.921 3.08985 1.9064296 1.3089828 6.0541377 -1966.921 0 919200 -1966.921 -1966.921 -0.15328312 -0.056233425 -0.15866629 -0.24494965 -1966.921 0 919300 -1966.921 -1966.921 -0.40777518 -0.86525515 -0.25775281 -0.10031758 -1966.921 0 919356 -1966.921 -1966.921 -0.075161933 -0.12067552 -0.071635052 -0.033175222 -1966.921 0 Loop time of 2.13216 on 1 procs for 665 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 = -1966.69833123 -1966.92102469 -1966.92102469 Force two-norm initial, final = 28.0819 0.000346302 Force max component initial, final = 26.7619 0.000104837 Final line search alpha, max atom move = 1 0.000104837 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4683 | 1.4683 | 1.4683 | 0.0 | 68.86 Neigh | 0.42126 | 0.42126 | 0.42126 | 0.0 | 19.76 Comm | 0.060559 | 0.060559 | 0.060559 | 0.0 | 2.84 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.04 Other | | 0.181 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 919356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919356 -1965.268 -1965.268 9706.4083 8.734009 -234.27298 29344.764 -1965.268 0 919400 -1965.4585 -1965.4585 248.32691 793.24162 -63.718237 15.457341 -1965.4585 0 919500 -1965.467 -1965.467 40.307657 -38.969984 92.208838 67.684118 -1965.467 0 919600 -1965.467 -1965.467 -18.515813 27.85597 -34.858305 -48.545105 -1965.467 0 919700 -1965.4671 -1965.4671 -56.683542 -62.842842 -25.108908 -82.098874 -1965.4671 0 919800 -1965.4671 -1965.4671 0.7354965 0.62086977 1.1068571 0.4787626 -1965.4671 0 919900 -1965.4671 -1965.4671 -0.26399537 -1.1684214 0.6468951 -0.27045982 -1965.4671 0 920000 -1965.4671 -1965.4671 0.02345302 -0.346059 0.22896018 0.18745789 -1965.4671 0 920100 -1965.4671 -1965.4671 0.0075726883 0.0076324798 0.0083501664 0.0067354187 -1965.4671 0 920200 -1965.4671 -1965.4671 0.003830082 -0.001378236 0.010500934 0.0023675479 -1965.4671 0 920300 -1965.4671 -1965.4671 3.2593508e-07 1.0185831e-06 -1.6761618e-06 1.6353839e-06 -1965.4671 0 920400 -1965.4671 -1965.4671 3.7732059e-08 2.9250885e-08 2.6425995e-08 5.7519297e-08 -1965.4671 0 920500 -1965.4671 -1965.4671 -9.217705e-08 -1.8901203e-07 -2.7897354e-08 -5.9621767e-08 -1965.4671 0 920506 -1965.4671 -1965.4671 -1.8513852e-08 -2.0983919e-08 -2.0600445e-08 -1.395719e-08 -1965.4671 0 Loop time of 3.588 on 1 procs for 1150 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 = -1965.26801599 -1965.46707749 -1965.46707749 Force two-norm initial, final = 26.695 3.9757e-11 Force max component initial, final = 25.4902 1.82404e-11 Final line search alpha, max atom move = 1 1.82404e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6695 | 2.6695 | 2.6695 | 0.0 | 74.40 Neigh | 0.47679 | 0.47679 | 0.47679 | 0.0 | 13.29 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 4.28 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.03 Other | | 0.2865 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 261 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 : 920506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920506 -1964.0031 -1964.0031 8728.1403 -608.45641 -35.94783 26828.825 -1964.0031 0 920600 -1964.167 -1964.167 -281.59239 -2.7034308 112.18746 -954.26121 -1964.167 0 920700 -1964.1684 -1964.1684 4.0585086 -2.5344585 -5.5499373 20.259922 -1964.1684 0 920800 -1964.1684 -1964.1684 2.0946435 4.3847813 3.0841931 -1.1850441 -1964.1684 0 920900 -1964.1684 -1964.1684 -1.9760957 5.227598 -9.3693443 -1.7865409 -1964.1684 0 921000 -1964.1684 -1964.1684 0.76901242 0.49093824 1.7483981 0.067700966 -1964.1684 0 921100 -1964.1684 -1964.1684 0.32412648 0.33607373 0.56142311 0.074882585 -1964.1684 0 921200 -1964.1684 -1964.1684 0.42183565 0.45750855 0.36761341 0.44038499 -1964.1684 0 921300 -1964.1684 -1964.1684 -0.0010349315 0.0036570029 0.00056414194 -0.0073259394 -1964.1684 0 921400 -1964.1684 -1964.1684 -0.0032016346 -0.0026103827 -0.0035515194 -0.0034430018 -1964.1684 0 921500 -1964.1684 -1964.1684 -1.688467e-06 -2.7662783e-06 -6.613177e-06 4.3140545e-06 -1964.1684 0 921600 -1964.1684 -1964.1684 1.8981975e-06 3.1115633e-06 1.3868413e-06 1.1961878e-06 -1964.1684 0 921646 -1964.1684 -1964.1684 2.5613302e-07 3.3249749e-08 2.2094077e-07 5.1420855e-07 -1964.1684 0 Loop time of 2.45791 on 1 procs for 1140 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 = -1964.00312746 -1964.16843308 -1964.16843308 Force two-norm initial, final = 24.3878 5.10044e-10 Force max component initial, final = 23.3187 4.46921e-10 Final line search alpha, max atom move = 1 4.46921e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7743 | 1.7743 | 1.7743 | 0.0 | 72.19 Neigh | 0.30135 | 0.30135 | 0.30135 | 0.0 | 12.26 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 4.58 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.05 Other | | 0.2682 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 189 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 : 921646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921646 -1964.019 -1964.019 941.13929 284.41209 -312.58745 2851.5932 -1964.019 0 921700 -1964.021 -1964.021 -131.32762 -53.939903 21.197676 -361.24062 -1964.021 0 921800 -1964.0211 -1964.0211 -5.0061612 2.1653682 -5.7504617 -11.43339 -1964.0211 0 921900 -1964.0211 -1964.0211 2.1340159 -0.098310409 2.9260143 3.5743438 -1964.0211 0 922000 -1964.0211 -1964.0211 -3.5399642 -5.5272228 -4.0214387 -1.0712312 -1964.0211 0 922100 -1964.0211 -1964.0211 0.93092307 1.0631362 -0.0073737716 1.7370068 -1964.0211 0 922200 -1964.0211 -1964.0211 0.26497078 0.21708575 0.030975844 0.54685073 -1964.0211 0 922300 -1964.0211 -1964.0211 0.022698287 0.094730602 -0.13840206 0.11176632 -1964.0211 0 922400 -1964.0211 -1964.0211 -0.036780917 -0.040304478 -0.11422683 0.044188556 -1964.0211 0 922500 -1964.0211 -1964.0211 -0.00035029939 -0.00060382003 -0.00090555363 0.0004584755 -1964.0211 0 922600 -1964.0211 -1964.0211 -3.4319734e-05 -3.3179062e-05 -2.9908698e-05 -3.987144e-05 -1964.0211 0 922700 -1964.0211 -1964.0211 -3.9867964e-08 -1.7959372e-07 1.7127279e-07 -1.1128297e-07 -1964.0211 0 922797 -1964.0211 -1964.0211 4.5278346e-08 4.9456897e-08 1.1394817e-07 -2.7570027e-08 -1964.0211 0 Loop time of 2.0586 on 1 procs for 1151 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 = -1964.01900573 -1964.02109649 -1964.02109649 Force two-norm initial, final = 2.6147 1.18954e-10 Force max component initial, final = 2.47991 9.91032e-11 Final line search alpha, max atom move = 1 9.91032e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6628 | 1.6628 | 1.6628 | 0.0 | 80.77 Neigh | 0.10217 | 0.10217 | 0.10217 | 0.0 | 4.96 Comm | 0.07909 | 0.07909 | 0.07909 | 0.0 | 3.84 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.06 Other | | 0.2132 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 922797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922797 -1962.7669 -1962.7669 7652.3472 -862.11941 13.987817 23805.173 -1962.7669 0 922800 -1962.7884 -1962.7884 9300.6012 2845.8154 1339.5992 23716.389 -1962.7884 0 922900 -1962.8962 -1962.8962 -44.492441 -190.5226 101.34035 -44.29507 -1962.8962 0 923000 -1962.8964 -1962.8964 -64.443517 -100.8279 -107.52061 15.017965 -1962.8964 0 923100 -1962.8965 -1962.8965 -27.495748 -13.635813 -40.657903 -28.193529 -1962.8965 0 923200 -1962.8965 -1962.8965 -0.94843801 -6.9006621 14.484444 -10.429096 -1962.8965 0 923300 -1962.8965 -1962.8965 -0.054083421 -0.56196742 0.52321496 -0.12349781 -1962.8965 0 923400 -1962.8965 -1962.8965 0.0036814741 -0.0052506716 -0.029832103 0.046127198 -1962.8965 0 923500 -1962.8965 -1962.8965 0.011634204 0.018386694 0.00026664843 0.016249268 -1962.8965 0 923600 -1962.8965 -1962.8965 -5.1983395e-06 -0.00026218598 0.00012682589 0.00011976506 -1962.8965 0 923700 -1962.8965 -1962.8965 -7.9727459e-07 7.1468963e-08 -7.7709328e-08 -2.3855834e-06 -1962.8965 0 923722 -1962.8965 -1962.8965 -4.2449909e-07 -1.4024139e-06 9.5242559e-07 -8.2350892e-07 -1962.8965 0 Loop time of 2.48362 on 1 procs for 925 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 = -1962.76690429 -1962.89646352 -1962.89646352 Force two-norm initial, final = 21.6262 1.6803e-09 Force max component initial, final = 20.7037 1.22041e-09 Final line search alpha, max atom move = 1 1.22041e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.891 | 1.891 | 1.891 | 0.0 | 76.14 Neigh | 0.29111 | 0.29111 | 0.29111 | 0.0 | 11.72 Comm | 0.096834 | 0.096834 | 0.096834 | 0.0 | 3.90 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.04 Other | | 0.2034 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 923722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923722 -1961.8508 -1961.8508 6398.4717 -1123.3875 37.701962 20281.101 -1961.8508 0 923800 -1961.9451 -1961.9451 -435.36098 -776.922 -427.54746 -101.61348 -1961.9451 0 923900 -1961.946 -1961.946 122.1988 126.91308 132.28673 107.39659 -1961.946 0 924000 -1961.946 -1961.946 1.5847641 3.7461154 3.6395437 -2.6313668 -1961.946 0 924100 -1961.946 -1961.946 -27.223696 -4.6923693 -69.567042 -7.411678 -1961.946 0 924200 -1961.946 -1961.946 -0.48251782 -0.6526211 -1.8836884 1.088756 -1961.946 0 924300 -1961.946 -1961.946 0.19439103 0.40569227 0.061096431 0.11638439 -1961.946 0 924400 -1961.946 -1961.946 0.01041244 0.064550632 -0.029439114 -0.0038741995 -1961.946 0 924500 -1961.946 -1961.946 1.9528139e-05 5.1013206e-05 1.6555856e-06 5.9156263e-06 -1961.946 0 924600 -1961.946 -1961.946 7.648964e-07 8.217077e-07 1.5451055e-06 -7.2124019e-08 -1961.946 0 924700 -1961.946 -1961.946 7.8367352e-08 1.0832743e-07 7.0786965e-08 5.5987661e-08 -1961.946 0 924730 -1961.946 -1961.946 7.4316227e-08 3.3086476e-08 6.5824922e-08 1.2403728e-07 -1961.946 0 Loop time of 3.47555 on 1 procs for 1008 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 = -1961.85082772 -1961.94598733 -1961.94598733 Force two-norm initial, final = 18.4341 1.26105e-10 Force max component initial, final = 17.6479 1.07933e-10 Final line search alpha, max atom move = 1 1.07933e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3972 | 2.3972 | 2.3972 | 0.0 | 68.97 Neigh | 0.54398 | 0.54398 | 0.54398 | 0.0 | 15.65 Comm | 0.18187 | 0.18187 | 0.18187 | 0.0 | 5.23 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.013403 | 0.013403 | 0.013403 | 0.0 | 0.39 Other | | 0.3388 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 244 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 : 924730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924730 -1961.0961 -1961.0961 5239.4713 -1189.4864 88.223085 16819.677 -1961.0961 0 924800 -1961.1613 -1961.1613 -6.0994988 249.16909 -333.91542 66.447833 -1961.1613 0 924900 -1961.1623 -1961.1623 7.291117 -25.680036 31.962884 15.590502 -1961.1623 0 925000 -1961.1623 -1961.1623 3.5501002 14.422816 -7.9992311 4.2267159 -1961.1623 0 925100 -1961.1623 -1961.1623 -1.4069558 -16.071898 -7.8222972 19.673327 -1961.1623 0 925200 -1961.1623 -1961.1623 -7.84222 -9.3088298 -6.4733024 -7.7445279 -1961.1623 0 925300 -1961.1623 -1961.1623 -0.85128511 -1.6190926 0.37059095 -1.3053537 -1961.1623 0 925400 -1961.1623 -1961.1623 -0.10919854 -0.12455759 -0.1374022 -0.065635822 -1961.1623 0 925500 -1961.1623 -1961.1623 -0.066985342 -0.20127601 0.1351162 -0.13479621 -1961.1623 0 925600 -1961.1623 -1961.1623 0.2502254 0.36264485 0.17353366 0.21449768 -1961.1623 0 925700 -1961.1623 -1961.1623 -0.020016752 0.048171353 -0.037871339 -0.07035027 -1961.1623 0 925800 -1961.1623 -1961.1623 -0.032134919 -0.25666541 0.1075453 0.052715355 -1961.1623 0 925900 -1961.1623 -1961.1623 -0.034599613 -0.036847774 -0.00033010978 -0.066620956 -1961.1623 0 926000 -1961.1623 -1961.1623 -0.0019776255 -0.00071131961 -0.0054191406 0.00019758375 -1961.1623 0 926100 -1961.1623 -1961.1623 -3.2031989e-05 7.8459745e-05 0.00038050163 -0.00055505734 -1961.1623 0 926200 -1961.1623 -1961.1623 -6.1738254e-08 -5.2611277e-08 -2.6472348e-08 -1.0613114e-07 -1961.1623 0 926292 -1961.1623 -1961.1623 -6.4208547e-08 -1.086621e-07 -5.1615853e-08 -3.2347692e-08 -1961.1623 0 Loop time of 4.16922 on 1 procs for 1562 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 = -1961.09610211 -1961.16232666 -1961.16232666 Force two-norm initial, final = 15.2962 1.15652e-10 Force max component initial, final = 14.6424 9.46361e-11 Final line search alpha, max atom move = 1 9.46361e-11 Iterations, force evaluations = 1562 3124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1562 | 3.1562 | 3.1562 | 0.0 | 75.70 Neigh | 0.52638 | 0.52638 | 0.52638 | 0.0 | 12.63 Comm | 0.13021 | 0.13021 | 0.13021 | 0.0 | 3.12 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.01 Modify | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 0.04 Other | | 0.3544 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 252 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 : 926292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926292 -1960.4942 -1960.4942 4172.3246 -1060.5552 113.58741 13463.942 -1960.4942 0 926300 -1960.5231 -1960.5231 -3759.3027 -4085.6715 -6896.2536 -295.98302 -1960.5231 0 926400 -1960.5372 -1960.5372 -23.361901 -8.7599432 -37.566882 -23.758877 -1960.5372 0 926500 -1960.5372 -1960.5372 21.015663 7.7155659 44.354321 10.977101 -1960.5372 0 926600 -1960.5372 -1960.5372 -11.635473 -21.488475 -0.89820377 -12.51974 -1960.5372 0 926700 -1960.5372 -1960.5372 -0.47113244 -0.36264185 -7.0956053 6.0448498 -1960.5372 0 926800 -1960.5372 -1960.5372 0.54812892 -0.0052088347 1.2021984 0.44739721 -1960.5372 0 926900 -1960.5372 -1960.5372 0.054960089 0.057886124 0.027976342 0.079017799 -1960.5372 0 926909 -1960.5372 -1960.5372 0.013336751 0.01688534 0.012601062 0.010523853 -1960.5372 0 Loop time of 1.8873 on 1 procs for 617 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 = -1960.49424981 -1960.53723675 -1960.53723675 Force two-norm initial, final = 12.2474 2.55817e-05 Force max component initial, final = 11.7256 1.47102e-05 Final line search alpha, max atom move = 1 1.47102e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3341 | 1.3341 | 1.3341 | 0.0 | 70.69 Neigh | 0.35037 | 0.35037 | 0.35037 | 0.0 | 18.56 Comm | 0.043576 | 0.043576 | 0.043576 | 0.0 | 2.31 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.1584 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 161 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 : 926909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926909 -1960.0372 -1960.0372 3127.3309 -847.22035 11.795685 10217.417 -1960.0372 0 927000 -1960.062 -1960.062 7.934397 -162.83069 43.274609 143.35927 -1960.062 0 927100 -1960.0624 -1960.0624 -6.0909061 -9.1698499 -3.4181632 -5.6847053 -1960.0624 0 927200 -1960.0624 -1960.0624 -0.9052539 -1.0818084 -0.42899517 -1.2049581 -1960.0624 0 927300 -1960.0624 -1960.0624 1.8895139 1.4815693 1.9971648 2.1898077 -1960.0624 0 927400 -1960.0624 -1960.0624 -0.0038511894 0.0095359183 0.0014929156 -0.022582402 -1960.0624 0 927500 -1960.0624 -1960.0624 -4.4588033e-05 -5.5287226e-05 -0.00021339559 0.00013491872 -1960.0624 0 927600 -1960.0624 -1960.0624 -3.9422296e-08 9.1948061e-07 -7.5749308e-07 -2.8025442e-07 -1960.0624 0 927615 -1960.0624 -1960.0624 4.231381e-06 5.6462579e-06 4.7554243e-06 2.2924609e-06 -1960.0624 0 Loop time of 1.56682 on 1 procs for 706 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 = -1960.03721261 -1960.06237437 -1960.06237437 Force two-norm initial, final = 9.29454 6.75346e-09 Force max component initial, final = 8.90098 4.92007e-09 Final line search alpha, max atom move = 1 4.92007e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 73.49 Neigh | 0.21783 | 0.21783 | 0.21783 | 0.0 | 13.90 Comm | 0.074544 | 0.074544 | 0.074544 | 0.0 | 4.76 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.1221 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 927615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927615 -1959.7186 -1959.7186 2117.8528 -697.8127 33.88157 7017.4896 -1959.7186 0 927700 -1959.7307 -1959.7307 123.6781 291.33386 -62.55027 142.25071 -1959.7307 0 927800 -1959.7308 -1959.7308 -1.6553882 -2.0100146 -2.4641314 -0.49201853 -1959.7308 0 927900 -1959.7308 -1959.7308 -7.9986323 -13.271085 -4.9772586 -5.7475533 -1959.7308 0 928000 -1959.7308 -1959.7308 -0.74524326 -1.9292524 0.14618697 -0.45266437 -1959.7308 0 928100 -1959.7308 -1959.7308 -0.0018872981 -0.013384831 0.0049722835 0.0027506527 -1959.7308 0 928200 -1959.7308 -1959.7308 -3.8374699e-05 -0.00027143472 -0.00061946834 0.00077577897 -1959.7308 0 928300 -1959.7308 -1959.7308 -2.4570776e-05 -4.0345327e-05 -9.5665519e-06 -2.3800449e-05 -1959.7308 0 928400 -1959.7308 -1959.7308 1.3733766e-08 5.7282865e-08 -4.7775031e-08 3.1693465e-08 -1959.7308 0 928493 -1959.7308 -1959.7308 3.8090531e-09 3.5048556e-08 2.620487e-08 -4.9826267e-08 -1959.7308 0 Loop time of 2.04474 on 1 procs for 878 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 = -1959.71856051 -1959.73078803 -1959.73078803 Force two-norm initial, final = 6.39674 6.43555e-11 Force max component initial, final = 6.11482 4.34172e-11 Final line search alpha, max atom move = 1 4.34172e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5839 | 1.5839 | 1.5839 | 0.0 | 77.46 Neigh | 0.15167 | 0.15167 | 0.15167 | 0.0 | 7.42 Comm | 0.084276 | 0.084276 | 0.084276 | 0.0 | 4.12 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.05 Other | | 0.2237 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 928493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928493 -1959.5338 -1959.5338 1190.7021 -410.40129 -34.153114 4016.6606 -1959.5338 0 928500 -1959.5365 -1959.5365 387.63798 299.15253 199.32362 664.43781 -1959.5365 0 928600 -1959.5379 -1959.5379 -54.042342 9.2210731 35.837788 -207.18589 -1959.5379 0 928700 -1959.538 -1959.538 5.9280677 -0.088921558 15.487066 2.3860585 -1959.538 0 928800 -1959.538 -1959.538 -4.8188539 -10.161178 -4.545301 0.24991742 -1959.538 0 928900 -1959.538 -1959.538 -0.17778336 0.10778019 -0.31907876 -0.32205152 -1959.538 0 929000 -1959.538 -1959.538 0.020790126 -0.028776439 0.18564209 -0.09449527 -1959.538 0 929100 -1959.538 -1959.538 -0.00021708361 -0.0043773215 -0.0015543742 0.0052804448 -1959.538 0 929200 -1959.538 -1959.538 -9.8474685e-05 -0.00049615343 0.00024929575 -4.8566381e-05 -1959.538 0 929300 -1959.538 -1959.538 4.0307437e-08 -1.6141071e-07 -5.4663291e-08 3.3699631e-07 -1959.538 0 929386 -1959.538 -1959.538 2.2329143e-08 -1.7433005e-08 -1.4856485e-08 9.9276919e-08 -1959.538 0 Loop time of 2.94335 on 1 procs for 893 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 = -1959.53382967 -1959.53795583 -1959.53795583 Force two-norm initial, final = 3.66458 9.46887e-11 Force max component initial, final = 3.50058 8.65214e-11 Final line search alpha, max atom move = 1 8.65214e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2819 | 2.2819 | 2.2819 | 0.0 | 77.53 Neigh | 0.28549 | 0.28549 | 0.28549 | 0.0 | 9.70 Comm | 0.16696 | 0.16696 | 0.16696 | 0.0 | 5.67 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.03 Other | | 0.2077 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 929386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929386 -1959.4804 -1959.4804 446.54555 49.302714 16.658256 1273.6757 -1959.4804 0 929400 -1959.4807 -1959.4807 -145.07172 -410.6817 -254.29051 229.75703 -1959.4807 0 929500 -1959.4808 -1959.4808 4.5018609 -0.96038186 6.6758044 7.7901602 -1959.4808 0 929600 -1959.4808 -1959.4808 -4.5651599 -5.3312983 -4.0249614 -4.3392202 -1959.4808 0 929700 -1959.4808 -1959.4808 -0.32107264 -0.4250832 -0.17277452 -0.3653602 -1959.4808 0 929800 -1959.4808 -1959.4808 0.18859222 0.054609976 0.28405414 0.22711253 -1959.4808 0 929900 -1959.4808 -1959.4808 0.00064075 0.00070423581 0.00010625261 0.0011117616 -1959.4808 0 930000 -1959.4808 -1959.4808 1.2274527e-06 -1.5221315e-05 -5.7299302e-06 2.4633604e-05 -1959.4808 0 930100 -1959.4808 -1959.4808 -5.0514792e-08 -8.4517521e-08 -3.5213239e-08 -3.1813615e-08 -1959.4808 0 930117 -1959.4808 -1959.4808 -4.565352e-08 -3.2942179e-07 1.0048847e-07 9.1972762e-08 -1959.4808 0 Loop time of 2.36206 on 1 procs for 731 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 = -1959.48041158 -1959.48080635 -1959.48080635 Force two-norm initial, final = 1.15277 3.12763e-10 Force max component initial, final = 1.11013 2.87133e-10 Final line search alpha, max atom move = 1 2.87133e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.835 | 1.835 | 1.835 | 0.0 | 77.69 Neigh | 0.22531 | 0.22531 | 0.22531 | 0.0 | 9.54 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 4.38 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.03 Other | | 0.1974 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 930117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930117 -1959.5564 -1959.5564 -469.62983 155.28289 -0.28733607 -1563.885 -1959.5564 0 930200 -1959.5571 -1959.5571 -14.822634 -38.686649 13.667986 -19.449238 -1959.5571 0 930300 -1959.5571 -1959.5571 -0.93335574 -0.99157951 -0.59194541 -1.2165423 -1959.5571 0 930400 -1959.5571 -1959.5571 -1.4006238 -1.589422 -1.1063407 -1.5061088 -1959.5571 0 930500 -1959.5571 -1959.5571 -0.013313893 0.019202369 -0.086257105 0.027113057 -1959.5571 0 930520 -1959.5571 -1959.5571 -0.00045582672 -0.0014040974 -0.00082196307 0.0008585803 -1959.5571 0 Loop time of 1.41135 on 1 procs for 403 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 = -1959.55642172 -1959.55707088 -1959.55707088 Force two-norm initial, final = 1.42569 4.57796e-06 Force max component initial, final = 1.36313 1.2238e-06 Final line search alpha, max atom move = 1 1.2238e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97126 | 0.97126 | 0.97126 | 0.0 | 68.82 Neigh | 0.19436 | 0.19436 | 0.19436 | 0.0 | 13.77 Comm | 0.070758 | 0.070758 | 0.070758 | 0.0 | 5.01 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.03 Other | | 0.1744 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930520 -1959.7635 -1959.7635 -1277.7826 418.17753 4.6178148 -4256.1432 -1959.7635 0 930600 -1959.7683 -1959.7683 27.276891 16.484811 37.358623 27.987239 -1959.7683 0 930700 -1959.7684 -1959.7684 -14.606098 -15.741961 -8.3939481 -19.682384 -1959.7684 0 930800 -1959.7684 -1959.7684 2.3250225 3.0283201 3.091604 0.85514346 -1959.7684 0 930900 -1959.7684 -1959.7684 -0.48618316 4.0451231 2.8664585 -8.3701312 -1959.7684 0 931000 -1959.7684 -1959.7684 -5.1119005 -6.6829876 -3.5104797 -5.1422341 -1959.7684 0 931100 -1959.7684 -1959.7684 -0.6950374 -1.0432936 -1.064202 0.022383415 -1959.7684 0 931200 -1959.7684 -1959.7684 -0.15206223 0.20031426 -0.27820551 -0.37829543 -1959.7684 0 931300 -1959.7684 -1959.7684 -0.28679006 -0.48863908 -0.11186766 -0.25986344 -1959.7684 0 931400 -1959.7684 -1959.7684 -0.023496693 -0.011410371 -0.022439855 -0.036639853 -1959.7684 0 931500 -1959.7684 -1959.7684 -0.021115717 -0.031711907 -0.024800997 -0.006834246 -1959.7684 0 931600 -1959.7684 -1959.7684 -0.0073220252 -0.0056452903 -0.0057984771 -0.010522308 -1959.7684 0 931616 -1959.7684 -1959.7684 -0.02180494 -0.041180605 -0.028829242 0.0045950271 -1959.7684 0 Loop time of 3.56757 on 1 procs for 1096 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 = -1959.76351087 -1959.76836817 -1959.76836817 Force two-norm initial, final = 3.87959 4.44987e-05 Force max component initial, final = 3.70963 3.58886e-05 Final line search alpha, max atom move = 1 3.58886e-05 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7402 | 2.7402 | 2.7402 | 0.0 | 76.81 Neigh | 0.27831 | 0.27831 | 0.27831 | 0.0 | 7.80 Comm | 0.20684 | 0.20684 | 0.20684 | 0.0 | 5.80 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.03 Other | | 0.3408 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 931616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931616 -1960.1054 -1960.1054 -2224.4441 503.27802 -137.9436 -7038.6668 -1960.1054 0 931700 -1960.1183 -1960.1183 -136.3656 -87.285984 -147.78875 -174.02205 -1960.1183 0 931800 -1960.1187 -1960.1187 2.1847032 14.353906 -3.5236973 -4.2760995 -1960.1187 0 931900 -1960.1187 -1960.1187 -1.5613402 1.6759689 -1.077901 -5.2820886 -1960.1187 0 932000 -1960.1187 -1960.1187 -0.15426931 -0.052449986 -0.34084185 -0.069516082 -1960.1187 0 932100 -1960.1187 -1960.1187 -0.00043177046 0.00052959509 0.0025929418 -0.0044178483 -1960.1187 0 932200 -1960.1187 -1960.1187 -0.00031990148 0.0028654369 -0.0057454186 0.0019202773 -1960.1187 0 932300 -1960.1187 -1960.1187 -7.3493418e-06 8.4007597e-05 -2.9582785e-06 -0.00010309734 -1960.1187 0 932400 -1960.1187 -1960.1187 -1.2569277e-08 -2.3324743e-08 -1.12794e-08 -3.1036881e-09 -1960.1187 0 932430 -1960.1187 -1960.1187 2.8985825e-08 -1.7586044e-07 9.7124788e-08 1.6569312e-07 -1960.1187 0 Loop time of 2.72888 on 1 procs for 814 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 = -1960.10538673 -1960.1186692 -1960.1186692 Force two-norm initial, final = 6.39675 2.83647e-10 Force max component initial, final = 6.1342 1.53232e-10 Final line search alpha, max atom move = 1 1.53232e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1174 | 2.1174 | 2.1174 | 0.0 | 77.59 Neigh | 0.30669 | 0.30669 | 0.30669 | 0.0 | 11.24 Comm | 0.087229 | 0.087229 | 0.087229 | 0.0 | 3.20 Output | 0.015839 | 0.015839 | 0.015839 | 0.0 | 0.58 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.03 Other | | 0.2008 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 932430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932430 -1960.5873 -1960.5873 -2931.7936 810.92759 -23.791994 -9582.5165 -1960.5873 0 932500 -1960.6123 -1960.6123 -45.990298 -36.556604 69.991159 -171.40545 -1960.6123 0 932600 -1960.6127 -1960.6127 -12.998006 -91.105457 -34.798467 86.909907 -1960.6127 0 932700 -1960.6127 -1960.6127 -7.3599 -11.7145 -8.57009 -1.79511 -1960.6127 0 932800 -1960.6127 -1960.6127 -1.9727016 -1.1947795 -2.1855223 -2.5378031 -1960.6127 0 932900 -1960.6127 -1960.6127 -0.34092399 0.38186801 -1.0041317 -0.40050831 -1960.6127 0 933000 -1960.6127 -1960.6127 0.38743384 1.8871109 1.2214667 -1.9462761 -1960.6127 0 933100 -1960.6127 -1960.6127 0.20433543 0.13443908 -0.18826833 0.66683556 -1960.6127 0 933200 -1960.6127 -1960.6127 -6.3815541e-05 0.00060468015 0.00030691142 -0.0011030382 -1960.6127 0 933300 -1960.6127 -1960.6127 2.8930573e-08 -3.4253325e-07 2.6219264e-07 1.6713232e-07 -1960.6127 0 933363 -1960.6127 -1960.6127 1.7567246e-07 1.4388641e-07 8.5572457e-08 2.9755851e-07 -1960.6127 0 Loop time of 3.24237 on 1 procs for 933 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 = -1960.58726875 -1960.61268533 -1960.61268533 Force two-norm initial, final = 8.72261 3.06845e-10 Force max component initial, final = 8.34962 2.59273e-10 Final line search alpha, max atom move = 1 2.59273e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5235 | 2.5235 | 2.5235 | 0.0 | 77.83 Neigh | 0.40704 | 0.40704 | 0.40704 | 0.0 | 12.55 Comm | 0.089966 | 0.089966 | 0.089966 | 0.0 | 2.77 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.03 Other | | 0.2206 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 933363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933363 -1961.216 -1961.216 -3808.1914 890.18221 -78.107567 -12236.649 -1961.216 0 933400 -1961.2552 -1961.2552 -469.97063 191.56002 -1313.9209 -287.55096 -1961.2552 0 933500 -1961.2582 -1961.2582 53.23685 102.89962 -21.179459 77.990386 -1961.2582 0 933600 -1961.2583 -1961.2583 -40.195589 -29.170871 -46.836743 -44.579152 -1961.2583 0 933700 -1961.2583 -1961.2583 -0.089727457 8.6906407 -0.98124615 -7.978577 -1961.2583 0 933800 -1961.2583 -1961.2583 -0.076186545 -0.045524243 0.0091856522 -0.19222104 -1961.2583 0 933900 -1961.2583 -1961.2583 -0.0014549635 -0.0022454841 -0.003154208 0.0010348016 -1961.2583 0 933992 -1961.2583 -1961.2583 -0.0007092786 -0.0013082297 -0.00087182887 5.222271e-05 -1961.2583 0 Loop time of 2.22329 on 1 procs for 629 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 = -1961.21603813 -1961.25825854 -1961.25825854 Force two-norm initial, final = 11.1277 1.3841e-06 Force max component initial, final = 10.6596 1.13922e-06 Final line search alpha, max atom move = 1 1.13922e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6599 | 1.6599 | 1.6599 | 0.0 | 74.66 Neigh | 0.30425 | 0.30425 | 0.30425 | 0.0 | 13.68 Comm | 0.059137 | 0.059137 | 0.059137 | 0.0 | 2.66 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.03 Other | | 0.1992 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 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 : 933992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933992 -1962.0001 -1962.0001 -4672.8888 917.67804 -63.119557 -14873.225 -1962.0001 0 934000 -1962.0426 -1962.0426 -427.13963 -529.19505 853.26741 -1605.4913 -1962.0426 0 934100 -1962.0629 -1962.0629 48.174847 277.73493 -89.257801 -43.95259 -1962.0629 0 934200 -1962.0633 -1962.0633 15.48943 15.613042 20.655787 10.19946 -1962.0633 0 934300 -1962.0633 -1962.0633 -4.4426033 -4.2380128 -6.0913194 -2.9984777 -1962.0633 0 934400 -1962.0633 -1962.0633 -16.422452 -9.3712746 -12.717114 -27.178967 -1962.0633 0 934500 -1962.0633 -1962.0633 -0.0028131839 0.019911854 -0.020002593 -0.0083488134 -1962.0633 0 934600 -1962.0633 -1962.0633 -0.00053198963 0.0065996732 0.0043855141 -0.012581156 -1962.0633 0 934700 -1962.0633 -1962.0633 -3.2675977e-06 0.00018853178 -0.00026735709 6.902252e-05 -1962.0633 0 934800 -1962.0633 -1962.0633 -3.7849108e-07 6.0432824e-08 -6.9813696e-07 -4.9776912e-07 -1962.0633 0 934850 -1962.0633 -1962.0633 1.3054185e-07 1.8858033e-08 1.2021033e-07 2.5255719e-07 -1962.0633 0 Loop time of 3.01091 on 1 procs for 858 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 = -1962.00011332 -1962.06328322 -1962.06328322 Force two-norm initial, final = 13.5156 2.60393e-10 Force max component initial, final = 12.9522 2.19936e-10 Final line search alpha, max atom move = 1 2.19936e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2823 | 2.2823 | 2.2823 | 0.0 | 75.80 Neigh | 0.40532 | 0.40532 | 0.40532 | 0.0 | 13.46 Comm | 0.12511 | 0.12511 | 0.12511 | 0.0 | 4.16 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.03 Other | | 0.197 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 178 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 : 934850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934850 -1962.9477 -1962.9477 -5521.8439 884.97153 -34.480179 -17416.023 -1962.9477 0 934900 -1963.0321 -1963.0321 168.51991 -1127.259 1243.0839 389.73483 -1963.0321 0 935000 -1963.036 -1963.036 -74.628114 -127.91568 -70.513497 -25.45516 -1963.036 0 935100 -1963.0361 -1963.0361 31.218875 45.882056 32.999441 14.775129 -1963.0361 0 935200 -1963.0361 -1963.0361 -1.0707043 -23.683206 7.623059 12.848034 -1963.0361 0 935300 -1963.0361 -1963.0361 -0.042494043 -0.010405925 -0.076843229 -0.040232974 -1963.0361 0 935400 -1963.0361 -1963.0361 0.002265091 0.0033756268 0.0012988727 0.0021207737 -1963.0361 0 935500 -1963.0361 -1963.0361 4.259491e-05 6.2970368e-05 5.1229416e-05 1.3584945e-05 -1963.0361 0 935530 -1963.0361 -1963.0361 0.00020106197 0.00036157098 7.371637e-05 0.00016789857 -1963.0361 0 Loop time of 2.52623 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 = -1962.94774377 -1963.03607079 -1963.03607079 Force two-norm initial, final = 15.8208 3.77774e-07 Force max component initial, final = 15.1606 3.14587e-07 Final line search alpha, max atom move = 1 3.14587e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7527 | 1.7527 | 1.7527 | 0.0 | 69.38 Neigh | 0.50436 | 0.50436 | 0.50436 | 0.0 | 19.96 Comm | 0.061873 | 0.061873 | 0.061873 | 0.0 | 2.45 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.03 Other | | 0.2064 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 935530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935530 -1964.0662 -1964.0662 -6342.3099 752.51803 11.010703 -19790.458 -1964.0662 0 935600 -1964.1808 -1964.1808 118.14099 178.99525 124.57227 50.85545 -1964.1808 0 935700 -1964.1832 -1964.1832 -18.613068 -17.100624 -5.7699432 -32.968636 -1964.1832 0 935800 -1964.1832 -1964.1832 -27.781718 15.075478 -72.023709 -26.396924 -1964.1832 0 935900 -1964.1832 -1964.1832 35.316554 65.781333 2.3836152 37.784714 -1964.1832 0 936000 -1964.1832 -1964.1832 -0.19281498 -0.13499455 4.1547327 -4.598183 -1964.1832 0 936100 -1964.1832 -1964.1832 0.099101899 0.27063136 0.10934262 -0.082668288 -1964.1832 0 936126 -1964.1832 -1964.1832 0.02765222 0.0681768 0.094006026 -0.079226165 -1964.1832 0 Loop time of 2.34182 on 1 procs for 596 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 = -1964.06624697 -1964.18319753 -1964.18319753 Force two-norm initial, final = 17.978 0.000134759 Force max component initial, final = 17.2197 8.17571e-05 Final line search alpha, max atom move = 1 8.17571e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5121 | 1.5121 | 1.5121 | 0.0 | 64.57 Neigh | 0.48557 | 0.48557 | 0.48557 | 0.0 | 20.73 Comm | 0.13198 | 0.13198 | 0.13198 | 0.0 | 5.64 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.03 Other | | 0.2113 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 936126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936126 -1965.3569 -1965.3569 -7284.4377 284.03705 52.465934 -22189.816 -1965.3569 0 936200 -1965.5026 -1965.5026 191.58702 440.69905 185.21441 -51.152399 -1965.5026 0 936300 -1965.5053 -1965.5053 -5.9103631 7.2110126 -22.396016 -2.5460862 -1965.5053 0 936400 -1965.5053 -1965.5053 -10.991354 -3.0639808 -19.000574 -10.909509 -1965.5053 0 936500 -1965.5053 -1965.5053 -2.1951889 -6.6551969 2.8887651 -2.8191348 -1965.5053 0 936600 -1965.5053 -1965.5053 -0.47708316 -0.16985722 -0.97628083 -0.28511143 -1965.5053 0 936700 -1965.5053 -1965.5053 0.013145768 0.15666583 0.0060683196 -0.12329685 -1965.5053 0 936761 -1965.5053 -1965.5053 -0.00074863416 -0.00063336106 -0.00088229413 -0.00073024729 -1965.5053 0 Loop time of 2.41758 on 1 procs for 635 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 = -1965.35687365 -1965.50534632 -1965.50534632 Force two-norm initial, final = 20.141 1.29976e-06 Force max component initial, final = 19.2974 7.66892e-07 Final line search alpha, max atom move = 1 7.66892e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6443 | 1.6443 | 1.6443 | 0.0 | 68.01 Neigh | 0.50938 | 0.50938 | 0.50938 | 0.0 | 21.07 Comm | 0.088185 | 0.088185 | 0.088185 | 0.0 | 3.65 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.03 Other | | 0.1749 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 936761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936761 -1966.8102 -1966.8102 -7868.5243 -150.02533 271.4161 -23726.964 -1966.8102 0 936800 -1966.9773 -1966.9773 -2492.5161 -2343.7601 -4085.6614 -1048.1267 -1966.9773 0 936900 -1966.9863 -1966.9863 -43.680588 -85.406869 -10.658977 -34.975917 -1966.9863 0 937000 -1966.9865 -1966.9865 -33.881127 -61.337228 -64.649941 24.343787 -1966.9865 0 937100 -1966.9865 -1966.9865 3.3027153 4.8171954 2.5523638 2.5385868 -1966.9865 0 937200 -1966.9865 -1966.9865 -1.0616349 -0.63250904 -1.5166535 -1.035742 -1966.9865 0 937300 -1966.9865 -1966.9865 -0.027582986 -0.36050606 0.19746743 0.080289668 -1966.9865 0 937400 -1966.9865 -1966.9865 -0.036284894 -0.015853624 -0.098120108 0.0051190498 -1966.9865 0 937500 -1966.9865 -1966.9865 0.0067248798 -0.059225374 0.093413872 -0.014013858 -1966.9865 0 937600 -1966.9865 -1966.9865 3.347982e-05 4.2644958e-05 2.3518653e-05 3.427585e-05 -1966.9865 0 937700 -1966.9865 -1966.9865 -4.9624136e-08 4.3426938e-07 -1.2896187e-07 -4.5417992e-07 -1966.9865 0 937761 -1966.9865 -1966.9865 4.0266455e-08 9.7804851e-08 1.6851682e-08 6.1428321e-09 -1966.9865 0 Loop time of 3.48159 on 1 procs for 1000 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 = -1966.81024487 -1966.98650647 -1966.98650647 Force two-norm initial, final = 21.5665 1.65412e-10 Force max component initial, final = 20.6222 8.49458e-11 Final line search alpha, max atom move = 1 8.49458e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6582 | 2.6582 | 2.6582 | 0.0 | 76.35 Neigh | 0.53954 | 0.53954 | 0.53954 | 0.0 | 15.50 Comm | 0.090252 | 0.090252 | 0.090252 | 0.0 | 2.59 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.03 Other | | 0.1922 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 937761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937761 -1968.3894 -1968.3894 -8380.3739 -956.62911 557.64713 -24742.14 -1968.3894 0 937800 -1968.5757 -1968.5757 -1317.8444 8.9287933 -935.30013 -3027.1618 -1968.5757 0 937900 -1968.5855 -1968.5855 -14.01648 -77.657008 10.288976 25.318592 -1968.5855 0 938000 -1968.5862 -1968.5862 19.186577 22.402821 6.9347284 28.222183 -1968.5862 0 938100 -1968.5862 -1968.5862 1.960138 6.4294746 -3.7885255 3.239465 -1968.5862 0 938200 -1968.5862 -1968.5862 -0.82635883 -0.83235564 -0.67937566 -0.96734518 -1968.5862 0 938300 -1968.5862 -1968.5862 0.017316883 0.024172785 0.019429034 0.0083488308 -1968.5862 0 938400 -1968.5862 -1968.5862 -0.0020001186 -0.0017995988 -0.0028007744 -0.0013999826 -1968.5862 0 938500 -1968.5862 -1968.5862 -3.3348926e-06 -1.5014732e-06 -4.4613798e-06 -4.0418247e-06 -1968.5862 0 938503 -1968.5862 -1968.5862 -1.8834165e-05 2.3902398e-05 -6.8162086e-05 -1.2242806e-05 -1968.5862 0 Loop time of 2.67685 on 1 procs for 742 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 = -1968.38935455 -1968.58620897 -1968.58620897 Force two-norm initial, final = 22.5254 6.44463e-08 Force max component initial, final = 21.4914 5.91722e-08 Final line search alpha, max atom move = 1 5.91722e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8853 | 1.8853 | 1.8853 | 0.0 | 70.43 Neigh | 0.44852 | 0.44852 | 0.44852 | 0.0 | 16.76 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 4.00 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.03 Other | | 0.235 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 938503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938503 -1970.0248 -1970.0248 -8439.9306 -1906.5656 1109.5757 -24522.802 -1970.0248 0 938600 -1970.2207 -1970.2207 153.25777 -1340.9621 1316.6572 484.07819 -1970.2207 0 938700 -1970.2213 -1970.2213 -40.983373 -0.71945006 -189.27205 67.041387 -1970.2213 0 938800 -1970.2214 -1970.2214 5.4875198 -3.1816165 14.716613 4.927563 -1970.2214 0 938896 -1970.2214 -1970.2214 0.28347774 -0.012195861 0.6799854 0.18264367 -1970.2214 0 Loop time of 1.75519 on 1 procs for 393 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 = -1970.02476028 -1970.22136748 -1970.22136748 Force two-norm initial, final = 22.4099 0.000637488 Force max component initial, final = 21.2874 0.000589925 Final line search alpha, max atom move = 1 0.000589925 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 61.48 Neigh | 0.46889 | 0.46889 | 0.46889 | 0.0 | 26.71 Comm | 0.051928 | 0.051928 | 0.051928 | 0.0 | 2.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.03 Other | | 0.1548 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 938896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938896 -1971.5848 -1971.5848 -7960.2496 -3152.6886 1849.9521 -22578.012 -1971.5848 0 938900 -1971.6862 -1971.6862 1315.3024 12968.013 5129.7017 -14151.808 -1971.6862 0 939000 -1971.7529 -1971.7529 562.79141 1127.42 94.956108 465.99813 -1971.7529 0 939100 -1971.7536 -1971.7536 -28.668184 -2.5316903 -35.583637 -47.889224 -1971.7536 0 939200 -1971.7536 -1971.7536 -43.063311 -42.883127 -58.576831 -27.729976 -1971.7536 0 939300 -1971.7536 -1971.7536 -0.55217494 6.7128841 9.6274632 -17.996872 -1971.7536 0 939400 -1971.7536 -1971.7536 2.3359173 4.4552671 1.8109064 0.74157836 -1971.7536 0 939500 -1971.7536 -1971.7536 -0.36212347 -0.29137575 -0.70934446 -0.085650191 -1971.7536 0 939600 -1971.7536 -1971.7536 -0.01012621 0.049560456 -0.068935683 -0.011003402 -1971.7536 0 939700 -1971.7536 -1971.7536 0.00090495277 0.010788048 -0.016086562 0.0080133725 -1971.7536 0 939800 -1971.7536 -1971.7536 0.0011137016 -0.0039854665 0.0045103014 0.0028162697 -1971.7536 0 939900 -1971.7536 -1971.7536 0.00036677781 -0.0040132646 0.0099658898 -0.0048522918 -1971.7536 0 940000 -1971.7536 -1971.7536 3.341762e-06 0.00059974306 -0.00019936932 -0.00039034845 -1971.7536 0 940100 -1971.7536 -1971.7536 7.8802909e-08 3.1244336e-08 1.1424393e-07 9.0920466e-08 -1971.7536 0 940135 -1971.7536 -1971.7536 -2.5883993e-08 -9.6526736e-08 -9.9527881e-08 1.1840264e-07 -1971.7536 0 Loop time of 4.18826 on 1 procs for 1239 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 = -1971.58478936 -1971.75358948 -1971.75358948 Force two-norm initial, final = 20.8163 1.90693e-10 Force max component initial, final = 19.5874 1.02731e-10 Final line search alpha, max atom move = 1 1.02731e-10 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1766 | 3.1766 | 3.1766 | 0.0 | 75.85 Neigh | 0.47599 | 0.47599 | 0.47599 | 0.0 | 11.36 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 3.46 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.03 Other | | 0.3889 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 Neighbor list builds = 206 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 : 940135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940135 -1972.8902 -1972.8902 -6544.3201 -4406.7568 2963.4837 -18189.687 -1972.8902 0 940200 -1972.9965 -1972.9965 -428.87016 -229.62 -828.88271 -228.10776 -1972.9965 0 940300 -1973 -1973 -36.685151 -92.459585 -28.099435 10.503565 -1973 0 940400 -1973 -1973 1.0638008 -4.522509 -1.793321 9.5072324 -1973 0 940500 -1973 -1973 -3.6553298 -5.4334384 -3.1389289 -2.3936221 -1973 0 940600 -1973 -1973 1.1534818 -8.0329873 9.5762594 1.9171732 -1973 0 940700 -1973 -1973 -0.28218634 -1.7053468 1.2828958 -0.42410802 -1973 0 940800 -1973 -1973 -0.0039554579 0.042659087 -0.05331246 -0.0012130011 -1973 0 940900 -1973 -1973 -2.7677551e-05 0.00056571064 -0.0019740991 0.0013253558 -1973 0 941000 -1973 -1973 4.641004e-07 5.6722111e-07 1.2638909e-07 6.9869101e-07 -1973 0 941100 -1973 -1973 9.2897907e-07 1.6986635e-06 2.5788289e-07 8.3039084e-07 -1973 0 941124 -1973 -1973 2.5160572e-09 3.3872379e-08 -6.1627673e-08 3.5303465e-08 -1973 0 Loop time of 3.46637 on 1 procs for 989 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 = -1972.89018568 -1973.00000511 -1973.00000511 Force two-norm initial, final = 17.2237 1.137e-10 Force max component initial, final = 15.7717 5.34064e-11 Final line search alpha, max atom move = 1 5.34064e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4747 | 2.4747 | 2.4747 | 0.0 | 71.39 Neigh | 0.53502 | 0.53502 | 0.53502 | 0.0 | 15.43 Comm | 0.096737 | 0.096737 | 0.096737 | 0.0 | 2.79 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.03 Other | | 0.3585 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60322 ave 60322 max 60322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60322 Ave neighs/atom = 520.017 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 : 941124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941124 -1973.7423 -1973.7423 -4476.301 -5775.6304 4169.9699 -11823.242 -1973.7423 0 941200 -1973.7865 -1973.7865 -63.216695 -444.04893 -4.4072036 258.80605 -1973.7865 0 941300 -1973.7872 -1973.7872 -5.662932 -16.230352 -2.5350548 1.7766109 -1973.7872 0 941400 -1973.7872 -1973.7872 4.6135304 3.2454788 7.9565602 2.6385521 -1973.7872 0 941500 -1973.7872 -1973.7872 -9.4594119 -2.4649667 -16.206966 -9.7063029 -1973.7872 0 941600 -1973.7872 -1973.7872 -1.15085 0.14930374 -0.011617817 -3.5902361 -1973.7872 0 941700 -1973.7872 -1973.7872 1.3222042 1.2365472 1.2955516 1.4345138 -1973.7872 0 941800 -1973.7872 -1973.7872 0.71097632 0.58288884 1.5767801 -0.026739969 -1973.7872 0 941900 -1973.7872 -1973.7872 -0.052100262 0.10724366 0.0014744359 -0.26501888 -1973.7872 0 942000 -1973.7872 -1973.7872 -0.0036729075 -0.0092330961 -0.004988583 0.0032029565 -1973.7872 0 942100 -1973.7872 -1973.7872 0.00091703631 -0.0090836181 0.0059484199 0.0058863071 -1973.7872 0 942200 -1973.7872 -1973.7872 5.678515e-07 -1.4061979e-05 1.3251028e-05 2.5145053e-06 -1973.7872 0 942300 -1973.7872 -1973.7872 4.3715124e-07 9.1561051e-07 5.8220162e-08 3.3762305e-07 -1973.7872 0 942326 -1973.7872 -1973.7872 4.2639583e-08 8.0719688e-08 2.9863205e-08 1.7335857e-08 -1973.7872 0 Loop time of 4.13965 on 1 procs for 1202 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 = -1973.74233232 -1973.78721816 -1973.78721816 Force two-norm initial, final = 12.4199 1.38022e-10 Force max component initial, final = 10.2473 6.99517e-11 Final line search alpha, max atom move = 1 6.99517e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1337 | 3.1337 | 3.1337 | 0.0 | 75.70 Neigh | 0.43546 | 0.43546 | 0.43546 | 0.0 | 10.52 Comm | 0.15836 | 0.15836 | 0.15836 | 0.0 | 3.83 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.016972 | 0.016972 | 0.016972 | 0.0 | 0.41 Other | | 0.3948 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 942326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942326 -1974.0305 -1974.0305 -1412.3341 -6007.838 5442.717 -3671.8813 -1974.0305 0 942400 -1974.0358 -1974.0358 -3.249711 64.151756 -188.45196 114.55107 -1974.0358 0 942500 -1974.0359 -1974.0359 0.96020019 -0.73467464 0.086911942 3.5283633 -1974.0359 0 942600 -1974.0359 -1974.0359 -1.1817776 -0.88046914 1.4164624 -4.0813262 -1974.0359 0 942700 -1974.0359 -1974.0359 0.027083234 0.0014507926 -0.10338672 0.18318563 -1974.0359 0 942800 -1974.0359 -1974.0359 2.0626804e-05 -0.0017665309 -0.0010818619 0.0029102732 -1974.0359 0 942900 -1974.0359 -1974.0359 0.00092143434 0.0009410288 0.0008585486 0.00096472563 -1974.0359 0 943000 -1974.0359 -1974.0359 -6.7842338e-06 4.7902059e-05 -6.3863078e-05 -4.3916822e-06 -1974.0359 0 943100 -1974.0359 -1974.0359 -7.2241702e-07 -1.0346411e-06 -6.0153158e-07 -5.3107834e-07 -1974.0359 0 943164 -1974.0359 -1974.0359 -1.506574e-08 -7.3235384e-09 -1.5406408e-08 -2.2467274e-08 -1974.0359 0 Loop time of 2.76553 on 1 procs for 838 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 = -1974.03050269 -1974.03590561 -1974.03590561 Force two-norm initial, final = 7.78435 3.50223e-11 Force max component initial, final = 5.20566 1.94678e-11 Final line search alpha, max atom move = 1 1.94678e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1166 | 2.1166 | 2.1166 | 0.0 | 76.54 Neigh | 0.28794 | 0.28794 | 0.28794 | 0.0 | 10.41 Comm | 0.094198 | 0.094198 | 0.094198 | 0.0 | 3.41 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.03 Other | | 0.2656 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 943164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943164 -1973.8023 -1973.8023 1304.6636 -5910.1758 6212.5358 3611.6307 -1973.8023 0 943200 -1973.8073 -1973.8073 -114.78004 -68.999718 -182.12673 -93.21366 -1973.8073 0 943300 -1973.8076 -1973.8076 5.9498196 -4.1703282 5.6880186 16.331768 -1973.8076 0 943400 -1973.8076 -1973.8076 -3.5134231 1.4221088 -4.0091771 -7.9532009 -1973.8076 0 943500 -1973.8076 -1973.8076 -1.2708948 -0.73159262 0.37184692 -3.4529388 -1973.8076 0 943600 -1973.8076 -1973.8076 -0.0064585366 -0.57430283 -0.12394536 0.67887258 -1973.8076 0 943700 -1973.8076 -1973.8076 0.14945405 0.31996171 -0.041023206 0.16942364 -1973.8076 0 943800 -1973.8076 -1973.8076 0.02119167 0.073017302 -0.035019244 0.025576952 -1973.8076 0 943900 -1973.8076 -1973.8076 -0.00064925549 -0.0034677773 -0.0020912439 0.0036112547 -1973.8076 0 944000 -1973.8076 -1973.8076 -2.3477259e-05 -2.3224147e-05 -2.7611972e-05 -1.9595659e-05 -1973.8076 0 944100 -1973.8076 -1973.8076 -7.6290585e-08 -1.8870549e-07 -2.3174152e-07 1.9157526e-07 -1973.8076 0 944187 -1973.8076 -1973.8076 1.2264452e-07 1.3650624e-07 7.5500967e-08 1.5592634e-07 -1973.8076 0 Loop time of 3.43284 on 1 procs for 1023 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 = -1973.80234287 -1973.80756012 -1973.80756012 Force two-norm initial, final = 8.12942 1.92557e-10 Force max component initial, final = 5.3826 1.35092e-10 Final line search alpha, max atom move = 1 1.35092e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6193 | 2.6193 | 2.6193 | 0.0 | 76.30 Neigh | 0.35571 | 0.35571 | 0.35571 | 0.0 | 10.36 Comm | 0.14632 | 0.14632 | 0.14632 | 0.0 | 4.26 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.03 Other | | 0.31 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 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 : 944187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944187 -1973.2399 -1973.2399 3363.9538 -5246.0754 6516.0548 8821.882 -1973.2399 0 944200 -1973.2587 -1973.2587 -352.6848 -13.325364 -421.41823 -623.31082 -1973.2587 0 944300 -1973.263 -1973.263 -290.30251 -99.722078 -615.94587 -155.23958 -1973.263 0 944400 -1973.2631 -1973.2631 19.535334 8.1982545 34.141921 16.265827 -1973.2631 0 944500 -1973.2631 -1973.2631 14.923294 0.30972259 21.466902 22.993257 -1973.2631 0 944600 -1973.2631 -1973.2631 -1.8969715 -3.5637224 2.740743 -4.8679351 -1973.2631 0 944700 -1973.2631 -1973.2631 1.1856273 1.8492534 0.19885896 1.5087696 -1973.2631 0 944800 -1973.2631 -1973.2631 -0.28261371 0.45180956 -1.1864054 -0.11324527 -1973.2631 0 944900 -1973.2631 -1973.2631 -0.75068018 -0.28679893 -0.68409024 -1.2811514 -1973.2631 0 945000 -1973.2631 -1973.2631 0.047803144 0.027332697 0.089256349 0.026820388 -1973.2631 0 945100 -1973.2631 -1973.2631 -0.011559055 0.008686779 -0.013514729 -0.029849215 -1973.2631 0 945200 -1973.2631 -1973.2631 0.023555316 0.039068882 0.034638582 -0.0030415155 -1973.2631 0 945300 -1973.2631 -1973.2631 3.3770767e-06 -1.5732279e-05 -1.4030233e-05 3.9893742e-05 -1973.2631 0 945400 -1973.2631 -1973.2631 -9.2884549e-08 -9.1834351e-08 -1.0926702e-07 -7.7552278e-08 -1973.2631 0 945473 -1973.2631 -1973.2631 -1.2707401e-07 -3.961254e-07 8.6896082e-08 -7.1992717e-08 -1973.2631 0 Loop time of 4.33966 on 1 procs for 1286 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 = -1973.23992186 -1973.26314086 -1973.26314086 Force two-norm initial, final = 10.8338 3.64211e-10 Force max component initial, final = 7.64389 3.43375e-10 Final line search alpha, max atom move = 1 3.43375e-10 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3666 | 3.3666 | 3.3666 | 0.0 | 77.58 Neigh | 0.42526 | 0.42526 | 0.42526 | 0.0 | 9.80 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 3.51 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.03 Other | | 0.3936 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 945473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945473 -1972.5411 -1972.5411 4321.4217 -4360.3765 5957.5661 11367.076 -1972.5411 0 945500 -1972.5745 -1972.5745 -1168.7984 -1045.614 -1192.0325 -1268.7486 -1972.5745 0 945600 -1972.5775 -1972.5775 -147.66245 -412.87907 -75.35503 45.24676 -1972.5775 0 945700 -1972.5775 -1972.5775 -6.6771118 1.149688 -14.754845 -6.4261786 -1972.5775 0 945800 -1972.5775 -1972.5775 5.6561586 2.9489797 8.092529 5.9269669 -1972.5775 0 945900 -1972.5775 -1972.5775 3.0047189 3.3429545 6.3399078 -0.66870559 -1972.5775 0 946000 -1972.5775 -1972.5775 -0.095629161 -0.062338681 -0.068705822 -0.15584298 -1972.5775 0 946100 -1972.5775 -1972.5775 -0.00052662671 -0.0021388621 0.0021645735 -0.0016055916 -1972.5775 0 946113 -1972.5775 -1972.5775 0.00029316129 0.0033600588 -0.0019661931 -0.00051438188 -1972.5775 0 Loop time of 2.30096 on 1 procs for 640 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 = -1972.54107528 -1972.57752136 -1972.57752136 Force two-norm initial, final = 12.1807 4.2112e-06 Force max component initial, final = 9.851 2.91315e-06 Final line search alpha, max atom move = 1 2.91315e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6619 | 1.6619 | 1.6619 | 0.0 | 72.23 Neigh | 0.40027 | 0.40027 | 0.40027 | 0.0 | 17.40 Comm | 0.075211 | 0.075211 | 0.075211 | 0.0 | 3.27 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.03 Other | | 0.1627 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 946113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946113 -1971.8471 -1971.8471 4302.1911 -3685.6645 5039.2849 11552.953 -1971.8471 0 946200 -1971.8836 -1971.8836 -216.59044 -501.9021 -17.987294 -129.88191 -1971.8836 0 946300 -1971.8839 -1971.8839 -40.936524 -128.70412 22.158542 -16.263994 -1971.8839 0 946400 -1971.8839 -1971.8839 2.1112602 -22.814076 50.273135 -21.125278 -1971.8839 0 946500 -1971.8839 -1971.8839 -2.0769401 -2.6591951 -4.9161118 1.3444867 -1971.8839 0 946600 -1971.8839 -1971.8839 -1.580541 -9.4082715 -4.5176668 9.1843153 -1971.8839 0 946629 -1971.8839 -1971.8839 -0.53610546 -0.42655773 -0.41894189 -0.76281676 -1971.8839 0 Loop time of 1.88585 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 = -1971.84709009 -1971.88390296 -1971.88390296 Force two-norm initial, final = 11.8424 0.000976463 Force max component initial, final = 10.0145 0.000661199 Final line search alpha, max atom move = 1 0.000661199 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2826 | 1.2826 | 1.2826 | 0.0 | 68.01 Neigh | 0.32377 | 0.32377 | 0.32377 | 0.0 | 17.17 Comm | 0.068864 | 0.068864 | 0.068864 | 0.0 | 3.65 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.03 Other | | 0.2099 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 141 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 : 946629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946629 -1971.2402 -1971.2402 3854.9068 -2794.6246 4131.0412 10228.304 -1971.2402 0 946700 -1971.2686 -1971.2686 4.3691528 -221.69788 259.61594 -24.810595 -1971.2686 0 946800 -1971.2691 -1971.2691 -39.272092 -79.04362 -45.992315 7.219658 -1971.2691 0 946900 -1971.2691 -1971.2691 10.230011 -2.0469157 24.258972 8.4779758 -1971.2691 0 947000 -1971.2691 -1971.2691 -0.048503634 0.65736481 0.061178297 -0.86405401 -1971.2691 0 947100 -1971.2691 -1971.2691 -0.2024725 -0.25680531 0.0074851324 -0.35809734 -1971.2691 0 947200 -1971.2691 -1971.2691 -0.0082631395 -0.0038772237 -0.0030988426 -0.017813352 -1971.2691 0 947300 -1971.2691 -1971.2691 -0.0031945702 -0.0030240237 -0.0035192151 -0.0030404719 -1971.2691 0 947400 -1971.2691 -1971.2691 0.00024668007 0.00054428458 -6.0893375e-05 0.00025664901 -1971.2691 0 947464 -1971.2691 -1971.2691 -7.6908881e-10 -1.6107468e-08 -1.0426842e-07 1.1806862e-07 -1971.2691 0 Loop time of 2.85681 on 1 procs for 835 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 = -1971.24017565 -1971.26914471 -1971.26914471 Force two-norm initial, final = 10.2812 1.64595e-10 Force max component initial, final = 8.86833 1.02366e-10 Final line search alpha, max atom move = 1 1.02366e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0772 | 2.0772 | 2.0772 | 0.0 | 72.71 Neigh | 0.35546 | 0.35546 | 0.35546 | 0.0 | 12.44 Comm | 0.11024 | 0.11024 | 0.11024 | 0.0 | 3.86 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.03 Other | | 0.3128 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 947464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947464 -1970.765 -1970.765 2971.5248 -2072.5397 2980.6909 8006.4232 -1970.765 0 947500 -1970.7819 -1970.7819 -539.72754 -514.55841 -979.85168 -124.77253 -1970.7819 0 947600 -1970.7829 -1970.7829 -18.304809 -62.179569 78.12045 -70.855307 -1970.7829 0 947700 -1970.783 -1970.783 -13.983397 -11.989263 -4.3875953 -25.573332 -1970.783 0 947800 -1970.783 -1970.783 0.27958953 0.7604599 0.45820247 -0.37989378 -1970.783 0 947900 -1970.783 -1970.783 0.10404583 0.26422193 -0.14255614 0.19047171 -1970.783 0 948000 -1970.783 -1970.783 0.022529499 0.10556927 0.063061575 -0.10104235 -1970.783 0 948100 -1970.783 -1970.783 -0.0099183408 -0.022209687 -0.0028879876 -0.0046573475 -1970.783 0 948200 -1970.783 -1970.783 0.0063511721 0.0043871304 0.01741465 -0.0027482641 -1970.783 0 948300 -1970.783 -1970.783 -7.564313e-06 -3.372953e-05 -1.1825563e-05 2.2862154e-05 -1970.783 0 948343 -1970.783 -1970.783 9.8001599e-08 6.076182e-08 1.2335423e-07 1.0988875e-07 -1970.783 0 Loop time of 2.98376 on 1 procs for 879 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.76499089 -1970.78296943 -1970.78296943 Force two-norm initial, final = 7.95391 2.13172e-10 Force max component initial, final = 6.94339 1.06991e-10 Final line search alpha, max atom move = 1 1.06991e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1281 | 2.1281 | 2.1281 | 0.0 | 71.32 Neigh | 0.45426 | 0.45426 | 0.45426 | 0.0 | 15.22 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 3.99 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.03 Other | | 0.2812 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 948343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948343 -1970.4452 -1970.4452 2044.0284 -1269.5862 1947.867 5453.8044 -1970.4452 0 948400 -1970.4532 -1970.4532 -158.05943 16.773338 -84.859131 -406.09251 -1970.4532 0 948500 -1970.4536 -1970.4536 47.607659 4.530631 104.44326 33.849083 -1970.4536 0 948600 -1970.4536 -1970.4536 5.2616394 1.8307803 14.694876 -0.74073819 -1970.4536 0 948700 -1970.4536 -1970.4536 2.6570913 0.68764707 11.302044 -4.0184172 -1970.4536 0 948800 -1970.4536 -1970.4536 0.15332783 0.018149331 0.1345054 0.30732876 -1970.4536 0 948900 -1970.4536 -1970.4536 0.10842264 -0.28781336 0.63656783 -0.02348655 -1970.4536 0 949000 -1970.4536 -1970.4536 -0.056487278 -0.03230701 -0.39332386 0.25616904 -1970.4536 0 949100 -1970.4536 -1970.4536 0.00011670283 0.023280742 0.01984202 -0.042772654 -1970.4536 0 949200 -1970.4536 -1970.4536 0.0009290298 0.0016824441 0.00026091738 0.0008437279 -1970.4536 0 949300 -1970.4536 -1970.4536 7.6935704e-06 -2.4857739e-06 8.0840992e-06 1.7482386e-05 -1970.4536 0 949400 -1970.4536 -1970.4536 3.8622089e-08 9.5907396e-09 -1.2916571e-08 1.191921e-07 -1970.4536 0 949434 -1970.4536 -1970.4536 8.7597781e-09 2.2197541e-09 3.312036e-08 -9.0607793e-09 -1970.4536 0 Loop time of 3.64443 on 1 procs for 1091 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 = -1970.4452321 -1970.45359347 -1970.45359347 Force two-norm initial, final = 5.36486 4.25371e-11 Force max component initial, final = 4.7305 2.87308e-11 Final line search alpha, max atom move = 1 2.87308e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6798 | 2.6798 | 2.6798 | 0.0 | 73.53 Neigh | 0.43437 | 0.43437 | 0.43437 | 0.0 | 11.92 Comm | 0.15567 | 0.15567 | 0.15567 | 0.0 | 4.27 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.03 Other | | 0.3731 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60029 ave 60029 max 60029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60029 Ave neighs/atom = 517.491 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 : 949434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949434 -1970.2936 -1970.2936 984.08438 -678.1275 967.24905 2663.1316 -1970.2936 0 949500 -1970.2955 -1970.2955 -122.85275 -156.67589 -3.951221 -207.93114 -1970.2955 0 949600 -1970.2956 -1970.2956 -1.9687791 -2.5277246 -1.7622069 -1.6164059 -1970.2956 0 949700 -1970.2956 -1970.2956 1.8074888 5.396505 -1.2002758 1.2262372 -1970.2956 0 949800 -1970.2956 -1970.2956 0.44328005 0.15739639 0.39450171 0.77794206 -1970.2956 0 949900 -1970.2956 -1970.2956 -0.016802595 -0.03748375 -0.018215927 0.0052918919 -1970.2956 0 950000 -1970.2956 -1970.2956 3.5033801e-06 0.00022010878 -0.00016181621 -4.7782432e-05 -1970.2956 0 950100 -1970.2956 -1970.2956 -1.0191549e-06 -3.8347653e-06 -2.1376853e-06 2.9149859e-06 -1970.2956 0 950159 -1970.2956 -1970.2956 -8.6379219e-08 8.421223e-09 -2.3241683e-07 -3.5142051e-08 -1970.2956 0 Loop time of 2.40197 on 1 procs for 725 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 = -1970.29358746 -1970.2955681 -1970.2955681 Force two-norm initial, final = 2.63267 3.53397e-10 Force max component initial, final = 2.31022 2.01628e-10 Final line search alpha, max atom move = 1 2.01628e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8434 | 1.8434 | 1.8434 | 0.0 | 76.75 Neigh | 0.28365 | 0.28365 | 0.28365 | 0.0 | 11.81 Comm | 0.081666 | 0.081666 | 0.081666 | 0.0 | 3.40 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.03 Other | | 0.1922 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 128 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 : 950159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950159 -1970.3121 -1970.3121 -121.74924 -13.46126 -96.215736 -255.57073 -1970.3121 0 950200 -1970.3121 -1970.3121 -1.0934644 -1.2138025 -4.0860552 2.0194645 -1970.3121 0 950300 -1970.3121 -1970.3121 0.025059395 0.11670894 0.14015338 -0.18168414 -1970.3121 0 950400 -1970.3121 -1970.3121 -0.047432108 -0.044411539 -0.042048448 -0.055836338 -1970.3121 0 950500 -1970.3121 -1970.3121 0.014499041 0.026490961 0.0031804696 0.013825691 -1970.3121 0 950600 -1970.3121 -1970.3121 -4.5906314e-06 -3.7912323e-06 -2.574659e-06 -7.4060029e-06 -1970.3121 0 950692 -1970.3121 -1970.3121 -3.3674992e-07 9.0734074e-08 -7.4117404e-07 -3.5980979e-07 -1970.3121 0 Loop time of 1.67327 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 = -1970.31208947 -1970.3121052 -1970.3121052 Force two-norm initial, final = 0.245133 7.47477e-10 Force max component initial, final = 0.221717 6.4299e-10 Final line search alpha, max atom move = 1 6.4299e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3693 | 1.3693 | 1.3693 | 0.0 | 81.83 Neigh | 0.072521 | 0.072521 | 0.072521 | 0.0 | 4.33 Comm | 0.090968 | 0.090968 | 0.090968 | 0.0 | 5.44 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.03 Other | | 0.1398 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950692 -1970.5008 -1970.5008 -1164.5764 649.252 -1063.7906 -3079.1907 -1970.5008 0 950700 -1970.5026 -1970.5026 147.65422 213.71179 223.29782 5.9530543 -1970.5026 0 950800 -1970.5034 -1970.5034 -20.768133 0.9018538 -56.606612 -6.5996416 -1970.5034 0 950900 -1970.5034 -1970.5034 0.55820525 -2.1565805 -1.8495571 5.6807533 -1970.5034 0 951000 -1970.5034 -1970.5034 -0.0231049 -0.04206587 0.022722996 -0.049971826 -1970.5034 0 951100 -1970.5034 -1970.5034 0.12745334 0.073595716 0.11788754 0.19087676 -1970.5034 0 951200 -1970.5034 -1970.5034 0.00017089504 -0.002004678 0.0025860929 -6.8729781e-05 -1970.5034 0 951300 -1970.5034 -1970.5034 3.634034e-06 5.6676638e-06 1.1511365e-06 4.0833017e-06 -1970.5034 0 951400 -1970.5034 -1970.5034 -2.3674045e-07 -3.5924242e-07 -2.6837947e-07 -8.2599469e-08 -1970.5034 0 951424 -1970.5034 -1970.5034 -2.0550482e-08 -1.5435883e-09 -5.0242822e-08 -9.8650345e-09 -1970.5034 0 Loop time of 2.40785 on 1 procs for 732 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 = -1970.50077191 -1970.50344474 -1970.50344474 Force two-norm initial, final = 3.00109 7.52901e-11 Force max component initial, final = 2.67129 4.35844e-11 Final line search alpha, max atom move = 1 4.35844e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.878 | 1.878 | 1.878 | 0.0 | 78.00 Neigh | 0.26854 | 0.26854 | 0.26854 | 0.0 | 11.15 Comm | 0.088912 | 0.088912 | 0.088912 | 0.0 | 3.69 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.03 Other | | 0.1714 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 951424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951424 -1970.8543 -1970.8543 -1994.7689 1556.6115 -1978.3726 -5562.5457 -1970.8543 0 951500 -1970.8634 -1970.8634 -920.97984 -941.47864 -1389.3801 -432.08083 -1970.8634 0 951600 -1970.8635 -1970.8635 -5.9549454 -15.465735 14.568502 -16.967604 -1970.8635 0 951700 -1970.8636 -1970.8636 -0.17857064 0.75916613 -0.50334977 -0.79152828 -1970.8636 0 951800 -1970.8636 -1970.8636 -1.6550831 -4.6187236 1.929701 -2.2762267 -1970.8636 0 951900 -1970.8636 -1970.8636 -0.65752552 -0.99924764 -0.3972393 -0.57608963 -1970.8636 0 951911 -1970.8636 -1970.8636 0.60233756 -0.013592796 1.5952829 0.22532258 -1970.8636 0 Loop time of 1.748 on 1 procs for 487 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 = -1970.85429638 -1970.86355216 -1970.86355216 Force two-norm initial, final = 5.52126 0.00150501 Force max component initial, final = 4.82532 0.00138371 Final line search alpha, max atom move = 1 0.00138371 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.165 | 1.165 | 1.165 | 0.0 | 66.65 Neigh | 0.35518 | 0.35518 | 0.35518 | 0.0 | 20.32 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 6.41 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.03 Other | | 0.115 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 951911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951911 -1971.3591 -1971.3591 -2965.4087 1972.4812 -2934.7236 -7933.9837 -1971.3591 0 952000 -1971.3778 -1971.3778 -46.116459 -369.41107 440.42487 -209.36318 -1971.3778 0 952100 -1971.378 -1971.378 -8.4576787 3.459359 -25.460814 -3.3715807 -1971.378 0 952200 -1971.378 -1971.378 -3.5669474 -5.0210788 -7.377832 1.6980685 -1971.378 0 952300 -1971.378 -1971.378 -0.20142184 -0.26882863 -0.49655225 0.16111534 -1971.378 0 952400 -1971.378 -1971.378 -0.0080829425 -0.13202052 0.046709187 0.061062501 -1971.378 0 952500 -1971.378 -1971.378 -0.051025818 -0.053424169 -0.11561223 0.015958943 -1971.378 0 952561 -1971.378 -1971.378 0.018842597 0.019683139 -0.020388335 0.057232987 -1971.378 0 Loop time of 2.30777 on 1 procs for 650 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 = -1971.35908966 -1971.37799679 -1971.37799679 Force two-norm initial, final = 7.85124 5.61276e-05 Force max component initial, final = 6.88161 4.9643e-05 Final line search alpha, max atom move = 1 4.9643e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6847 | 1.6847 | 1.6847 | 0.0 | 73.00 Neigh | 0.34531 | 0.34531 | 0.34531 | 0.0 | 14.96 Comm | 0.060663 | 0.060663 | 0.060663 | 0.0 | 2.63 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.03 Other | | 0.2162 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 952561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952561 -1971.9866 -1971.9866 -3556.4015 2735.5369 -3809.7624 -9594.9791 -1971.9866 0 952600 -1972.0135 -1972.0135 -261.85515 -480.67568 -394.21276 89.32298 -1972.0135 0 952700 -1972.0151 -1972.0151 -15.105475 -28.682099 -5.6390388 -10.995288 -1972.0151 0 952800 -1972.0152 -1972.0152 9.1927451 35.237484 32.498119 -40.157368 -1972.0152 0 952900 -1972.0152 -1972.0152 0.66452139 0.75339683 0.4638321 0.77633524 -1972.0152 0 953000 -1972.0152 -1972.0152 0.35434834 0.28891341 0.43458121 0.33955038 -1972.0152 0 953100 -1972.0152 -1972.0152 0.86445247 0.11950538 1.4281724 1.0456796 -1972.0152 0 953200 -1972.0152 -1972.0152 0.14953665 0.31756743 0.14027273 -0.0092302114 -1972.0152 0 953300 -1972.0152 -1972.0152 -0.010040537 -0.0082812724 -0.010823737 -0.011016602 -1972.0152 0 953400 -1972.0152 -1972.0152 -8.2553467e-06 -6.1294827e-06 -1.0839606e-05 -7.7969517e-06 -1972.0152 0 953500 -1972.0152 -1972.0152 3.6037835e-07 5.0063068e-07 5.1627317e-07 6.4231187e-08 -1972.0152 0 953600 -1972.0152 -1972.0152 2.2256258e-08 3.7575644e-08 1.6437441e-08 1.275569e-08 -1972.0152 0 953653 -1972.0152 -1972.0152 -2.5016261e-08 -3.3292488e-08 -1.9578999e-08 -2.2177295e-08 -1972.0152 0 Loop time of 3.63681 on 1 procs for 1092 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 = -1971.98663689 -1972.01524229 -1972.01524229 Force two-norm initial, final = 9.64999 4.29311e-11 Force max component initial, final = 8.32077 2.8862e-11 Final line search alpha, max atom move = 1 2.8862e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7095 | 2.7095 | 2.7095 | 0.0 | 74.50 Neigh | 0.38132 | 0.38132 | 0.38132 | 0.0 | 10.48 Comm | 0.19003 | 0.19003 | 0.19003 | 0.0 | 5.23 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.03 Other | | 0.3544 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 184 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 : 953653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953653 -1972.6849 -1972.6849 -3956.288 3444.1282 -4660.7951 -10652.197 -1972.6849 0 953700 -1972.7175 -1972.7175 143.59491 943.48739 -1155.2514 642.54873 -1972.7175 0 953800 -1972.7199 -1972.7199 -253.42471 -111.64089 -255.21089 -393.42235 -1972.7199 0 953900 -1972.72 -1972.72 -1.3869066 -12.33787 0.78559386 7.3915566 -1972.72 0 954000 -1972.72 -1972.72 -4.8915473 -9.2136748 -2.4677542 -2.9932128 -1972.72 0 954100 -1972.72 -1972.72 2.5824617 2.9629935 2.4822195 2.3021722 -1972.72 0 954200 -1972.72 -1972.72 0.027773335 0.033753175 0.1698737 -0.12030687 -1972.72 0 954300 -1972.72 -1972.72 -0.026588723 -0.027079869 -0.011973475 -0.040712823 -1972.72 0 954400 -1972.72 -1972.72 2.6674391e-05 0.00086181012 -0.00072455458 -5.7232365e-05 -1972.72 0 954500 -1972.72 -1972.72 -9.0309313e-08 -1.8520384e-07 -8.1499507e-08 -4.2245875e-09 -1972.72 0 954576 -1972.72 -1972.72 -9.5012581e-08 3.6924949e-08 -6.9865574e-08 -2.5209712e-07 -1972.72 0 Loop time of 3.27938 on 1 procs for 923 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 = -1972.68486599 -1972.71998287 -1972.71998287 Force two-norm initial, final = 10.9285 2.37619e-10 Force max component initial, final = 9.23557 2.18583e-10 Final line search alpha, max atom move = 1 2.18583e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3822 | 2.3822 | 2.3822 | 0.0 | 72.64 Neigh | 0.46539 | 0.46539 | 0.46539 | 0.0 | 14.19 Comm | 0.10433 | 0.10433 | 0.10433 | 0.0 | 3.18 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.03 Other | | 0.3262 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60037 ave 60037 max 60037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60037 Ave neighs/atom = 517.56 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 : 954576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954576 -1973.3663 -1973.3663 -3800.4132 4197.8933 -5401.7052 -10197.428 -1973.3663 0 954600 -1973.3954 -1973.3954 -1162.3333 -539.56911 -800.60667 -2146.8243 -1973.3954 0 954700 -1973.3989 -1973.3989 59.900889 390.75853 -28.370237 -182.68563 -1973.3989 0 954800 -1973.399 -1973.399 -2.2788461 9.2868934 -5.8782274 -10.245204 -1973.399 0 954900 -1973.399 -1973.399 8.0053011 -8.2981249 15.753978 16.56005 -1973.399 0 955000 -1973.399 -1973.399 1.3886467 2.0061944 1.742796 0.41694972 -1973.399 0 955078 -1973.399 -1973.399 -0.44847522 -0.58920455 -1.2289484 0.47272726 -1973.399 0 Loop time of 1.83774 on 1 procs for 502 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 = -1973.36625647 -1973.39904505 -1973.39904505 Force two-norm initial, final = 11.0248 0.00125289 Force max component initial, final = 8.83916 0.00106517 Final line search alpha, max atom move = 1 0.00106517 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2192 | 1.2192 | 1.2192 | 0.0 | 66.34 Neigh | 0.31547 | 0.31547 | 0.31547 | 0.0 | 17.17 Comm | 0.06485 | 0.06485 | 0.06485 | 0.0 | 3.53 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.03 Other | | 0.2376 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 176 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 : 955078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955078 -1973.89 -1973.89 -2804.9493 5049.6578 -5893.9784 -7570.5274 -1973.89 0 955100 -1973.9071 -1973.9071 -181.30697 -197.23961 -179.83063 -166.85067 -1973.9071 0 955200 -1973.9092 -1973.9092 -34.149488 -19.274352 -2.7470422 -80.42707 -1973.9092 0 955300 -1973.9092 -1973.9092 -3.3606768 -2.0705197 -7.0935235 -0.91798708 -1973.9092 0 955400 -1973.9092 -1973.9092 -8.999429 -6.1706896 -11.327049 -9.5005485 -1973.9092 0 955500 -1973.9092 -1973.9092 -0.13725022 -0.21064937 -0.10121043 -0.099890873 -1973.9092 0 955600 -1973.9092 -1973.9092 0.069098852 0.083946248 0.0058711889 0.11747912 -1973.9092 0 955700 -1973.9092 -1973.9092 -0.00049945091 0.0024779309 -0.00054054152 -0.0034357421 -1973.9092 0 955800 -1973.9092 -1973.9092 6.3557277e-06 7.7475583e-05 8.8425108e-05 -0.00014683351 -1973.9092 0 955870 -1973.9092 -1973.9092 2.2846124e-08 1.913885e-08 4.9038927e-08 3.6059486e-10 -1973.9092 0 Loop time of 2.6469 on 1 procs for 792 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 = -1973.88998028 -1973.9091947 -1973.9091947 Force two-norm initial, final = 9.64636 9.62128e-11 Force max component initial, final = 6.56068 4.24991e-11 Final line search alpha, max atom move = 1 4.24991e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9712 | 1.9712 | 1.9712 | 0.0 | 74.47 Neigh | 0.32732 | 0.32732 | 0.32732 | 0.0 | 12.37 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 3.99 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.03 Other | | 0.2418 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 150 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 : 955870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955870 -1974.0718 -1974.0718 -902.53381 5810.5367 -5980.2844 -2537.8538 -1974.0718 0 955900 -1974.0749 -1974.0749 7.3164641 9.786853 213.74306 -201.58052 -1974.0749 0 956000 -1974.0751 -1974.0751 4.9514622 12.239864 -1.3101732 3.9246954 -1974.0751 0 956100 -1974.0751 -1974.0751 9.2483653 8.8376321 29.805015 -10.897552 -1974.0751 0 956200 -1974.0751 -1974.0751 0.11104258 0.22265873 2.002504 -1.8920349 -1974.0751 0 956300 -1974.0751 -1974.0751 0.094670062 0.13642487 0.98783925 -0.84025394 -1974.0751 0 956400 -1974.0751 -1974.0751 0.19750161 0.23687668 0.31639639 0.039231743 -1974.0751 0 956487 -1974.0751 -1974.0751 -0.0089658918 -0.09480999 0.045643773 0.022268541 -1974.0751 0 Loop time of 2.29845 on 1 procs for 617 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 = -1974.07179193 -1974.07510919 -1974.07510919 Force two-norm initial, final = 7.58788 0.000112243 Force max component initial, final = 5.18173 8.21241e-05 Final line search alpha, max atom move = 1 8.21241e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.702 | 1.702 | 1.702 | 0.0 | 74.05 Neigh | 0.22197 | 0.22197 | 0.22197 | 0.0 | 9.66 Comm | 0.12463 | 0.12463 | 0.12463 | 0.0 | 5.42 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.04 Other | | 0.2489 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 137 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 : 956487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956487 -1973.7367 -1973.7367 1944.1258 6251.0403 -5531.8984 5113.2355 -1973.7367 0 956500 -1973.7443 -1973.7443 712.72629 -858.64855 342.32245 2654.505 -1973.7443 0 956600 -1973.7456 -1973.7456 -49.139516 -13.197172 -45.247834 -88.973542 -1973.7456 0 956700 -1973.7457 -1973.7457 -18.415673 -22.423198 15.696854 -48.520674 -1973.7457 0 956800 -1973.7457 -1973.7457 -0.5090683 -0.17549025 0.73159903 -2.0833137 -1973.7457 0 956900 -1973.7457 -1973.7457 -0.099826983 -0.11746581 -0.093295082 -0.08872006 -1973.7457 0 957000 -1973.7457 -1973.7457 -6.5470135e-06 0.00019332736 -1.0413827e-05 -0.00020255457 -1973.7457 0 957100 -1973.7457 -1973.7457 5.1655712e-05 4.1220343e-05 6.7944062e-05 4.5802732e-05 -1973.7457 0 957200 -1973.7457 -1973.7457 -2.2793835e-07 -2.128704e-07 -4.2940701e-07 -4.1537652e-08 -1973.7457 0 957216 -1973.7457 -1973.7457 -2.0784594e-07 -2.5533147e-07 -1.1335032e-07 -2.5485603e-07 -1973.7457 0 Loop time of 2.7454 on 1 procs for 729 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 = -1973.73674986 -1973.74566568 -1973.74566568 Force two-norm initial, final = 8.61041 3.28425e-10 Force max component initial, final = 5.41606 2.212e-10 Final line search alpha, max atom move = 1 2.212e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1372 | 2.1372 | 2.1372 | 0.0 | 77.85 Neigh | 0.25171 | 0.25171 | 0.25171 | 0.0 | 9.17 Comm | 0.072474 | 0.072474 | 0.072474 | 0.0 | 2.64 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.03 Other | | 0.2829 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 957216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957216 -1972.8197 -1972.8197 5227.2896 6039.3993 -4610.585 14253.055 -1972.8197 0 957300 -1972.8764 -1972.8764 71.972829 67.124823 67.197199 81.596466 -1972.8764 0 957400 -1972.8773 -1972.8773 19.849855 -29.138102 27.208714 61.478952 -1972.8773 0 957500 -1972.8773 -1972.8773 -14.360529 2.6622208 5.9684018 -51.712209 -1972.8773 0 957600 -1972.8773 -1972.8773 1.5560142 -0.082363524 3.9238821 0.82652414 -1972.8773 0 957700 -1972.8773 -1972.8773 -0.0089954127 -0.0074053868 -0.076173385 0.056592534 -1972.8773 0 957800 -1972.8773 -1972.8773 -0.0024955243 -0.0077638593 -0.00045068256 0.00072796882 -1972.8773 0 957900 -1972.8773 -1972.8773 0.0019926738 0.0028961347 0.0018838255 0.0011980612 -1972.8773 0 958000 -1972.8773 -1972.8773 1.0120769e-07 2.654331e-07 -5.2551684e-07 5.637068e-07 -1972.8773 0 958100 -1972.8773 -1972.8773 4.720824e-08 5.6010755e-09 -5.7095631e-08 1.9311927e-07 -1972.8773 0 958158 -1972.8773 -1972.8773 2.110724e-08 2.961452e-08 1.9238374e-08 1.4468826e-08 -1972.8773 0 Loop time of 2.37137 on 1 procs for 942 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 = -1972.8196817 -1972.87729195 -1972.87729195 Force two-norm initial, final = 14.5917 3.74443e-11 Force max component initial, final = 12.3505 2.56656e-11 Final line search alpha, max atom move = 1 2.56656e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8125 | 1.8125 | 1.8125 | 0.0 | 76.43 Neigh | 0.23935 | 0.23935 | 0.23935 | 0.0 | 10.09 Comm | 0.069453 | 0.069453 | 0.069453 | 0.0 | 2.93 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.05 Other | | 0.2487 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 958158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958158 -1971.432 -1971.432 8279.6271 5235.0741 -3318.6191 22922.426 -1971.432 0 958200 -1971.5618 -1971.5618 -451.86215 -295.16313 -601.93225 -458.49106 -1971.5618 0 958300 -1971.5688 -1971.5688 -7.9792816 -35.278731 18.778231 -7.4373456 -1971.5688 0 958400 -1971.5688 -1971.5688 2.401029 6.9182365 3.3129397 -3.0280891 -1971.5688 0 958500 -1971.5688 -1971.5688 -3.4687845 -2.5728729 -3.554324 -4.2791565 -1971.5688 0 958600 -1971.5688 -1971.5688 5.9103859 16.080419 6.2943971 -4.6436587 -1971.5688 0 958700 -1971.5688 -1971.5688 -0.0056221391 0.29889084 -0.073251286 -0.24250598 -1971.5688 0 958800 -1971.5688 -1971.5688 -0.053299495 -0.12187421 -0.050697117 0.012672844 -1971.5688 0 958900 -1971.5688 -1971.5688 0.00011835516 0.0018192273 -0.00056518688 -0.00089897495 -1971.5688 0 959000 -1971.5688 -1971.5688 2.2398507e-05 1.4910886e-05 2.138445e-05 3.0900185e-05 -1971.5688 0 959100 -1971.5688 -1971.5688 -1.3735915e-08 3.7104449e-07 -5.7004189e-07 1.5778966e-07 -1971.5688 0 959135 -1971.5688 -1971.5688 -3.297545e-08 -5.0343441e-09 -1.7187641e-08 -7.6704366e-08 -1971.5688 0 Loop time of 3.19805 on 1 procs for 977 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 = -1971.43202483 -1971.56884605 -1971.56884605 Force two-norm initial, final = 21.5931 8.54012e-11 Force max component initial, final = 19.8681 6.64762e-11 Final line search alpha, max atom move = 1 6.64762e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4102 | 2.4102 | 2.4102 | 0.0 | 75.36 Neigh | 0.38087 | 0.38087 | 0.38087 | 0.0 | 11.91 Comm | 0.098946 | 0.098946 | 0.098946 | 0.0 | 3.09 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.04 Other | | 0.3066 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 959135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959135 -1969.7979 -1969.7979 10219.26 3842.687 -2193.1327 29008.224 -1969.7979 0 959200 -1969.9984 -1969.9984 179.96393 561.67532 1203.3277 -1225.1112 -1969.9984 0 959300 -1970.0031 -1970.0031 -150.99425 -477.44531 -257.97328 282.43585 -1970.0031 0 959400 -1970.0033 -1970.0033 0.93176097 8.2200237 10.263678 -15.688419 -1970.0033 0 959500 -1970.0034 -1970.0034 -1.9772653 -2.4635115 -3.0749869 -0.39329737 -1970.0034 0 959600 -1970.0034 -1970.0034 -0.17465051 -0.2709425 2.2357884 -2.4887974 -1970.0034 0 959700 -1970.0034 -1970.0034 -2.6099427 -1.2894635 -4.9346307 -1.6057339 -1970.0034 0 959800 -1970.0034 -1970.0034 -0.037536223 -0.71081341 0.47364598 0.12455877 -1970.0034 0 959900 -1970.0034 -1970.0034 0.073162513 0.72913162 -0.41994697 -0.089697116 -1970.0034 0 960000 -1970.0034 -1970.0034 0.006243921 0.0234374 -0.025483493 0.020777856 -1970.0034 0 960100 -1970.0034 -1970.0034 0.0048436979 -0.00096626058 -0.022311669 0.037809023 -1970.0034 0 960200 -1970.0034 -1970.0034 0.010693646 0.011205473 0.01089019 0.0099852746 -1970.0034 0 960300 -1970.0034 -1970.0034 1.9409862e-06 1.5870581e-06 2.6912829e-06 1.5446177e-06 -1970.0034 0 960400 -1970.0034 -1970.0034 -1.813159e-08 2.1409992e-08 -4.4535147e-08 -3.1269615e-08 -1970.0034 0 960476 -1970.0034 -1970.0034 -1.2436503e-07 -2.5759585e-07 -3.9213788e-08 -7.6285444e-08 -1970.0034 0 Loop time of 3.71379 on 1 procs for 1341 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 = -1969.79785377 -1970.00336691 -1970.00336691 Force two-norm initial, final = 26.7087 2.61347e-10 Force max component initial, final = 25.1541 2.23513e-10 Final line search alpha, max atom move = 1 2.23513e-10 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.827 | 2.827 | 2.827 | 0.0 | 76.12 Neigh | 0.24947 | 0.24947 | 0.24947 | 0.0 | 6.72 Comm | 0.1575 | 0.1575 | 0.1575 | 0.0 | 4.24 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.01 Modify | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.04 Other | | 0.4778 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 960476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960476 -1968.1247 -1968.1247 10844.71 2411.1485 -1327.3664 31450.348 -1968.1247 0 960500 -1968.3371 -1968.3371 -424.48258 -3457.1234 2207.9877 -24.312037 -1968.3371 0 960600 -1968.3601 -1968.3601 8.9806289 -49.755461 -37.54993 114.24728 -1968.3601 0 960700 -1968.3602 -1968.3602 -17.364959 -12.568733 -27.077385 -12.448758 -1968.3602 0 960800 -1968.3602 -1968.3602 3.7277339 0.99375892 1.6538553 8.5355875 -1968.3602 0 960900 -1968.3602 -1968.3602 0.74767424 8.9724628 7.5356255 -14.265066 -1968.3602 0 961000 -1968.3602 -1968.3602 -0.0056303283 -0.48292871 0.10623801 0.35979972 -1968.3602 0 961100 -1968.3602 -1968.3602 0.091563354 0.64259223 -0.39521075 0.027308588 -1968.3602 0 961155 -1968.3602 -1968.3602 -0.11060723 -0.18246184 -0.040993595 -0.10836627 -1968.3602 0 Loop time of 2.14869 on 1 procs for 679 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 = -1968.124714 -1968.36017678 -1968.36017678 Force two-norm initial, final = 28.7521 0.000217025 Force max component initial, final = 27.2869 0.000158422 Final line search alpha, max atom move = 1 0.000158422 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3135 | 1.3135 | 1.3135 | 0.0 | 61.13 Neigh | 0.58253 | 0.58253 | 0.58253 | 0.0 | 27.11 Comm | 0.067551 | 0.067551 | 0.067551 | 0.0 | 3.14 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.04 Other | | 0.1841 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 246 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 : 961155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961155 -1966.5394 -1966.5394 10493.857 868.49624 -720.92712 31334.001 -1966.5394 0 961200 -1966.757 -1966.757 -1899.1547 -1046.7792 -1378.5552 -3272.1297 -1966.757 0 961300 -1966.7694 -1966.7694 41.279721 53.105033 -139.90543 210.63956 -1966.7694 0 961400 -1966.7695 -1966.7695 31.013152 42.512333 41.919329 8.6077939 -1966.7695 0 961500 -1966.7695 -1966.7695 1.2924327 1.4728271 1.5658991 0.83857189 -1966.7695 0 961600 -1966.7695 -1966.7695 -0.88491084 -1.0391349 0.61063361 -2.2262312 -1966.7695 0 961700 -1966.7695 -1966.7695 0.05269268 0.047630475 0.10812947 0.0023180904 -1966.7695 0 961800 -1966.7695 -1966.7695 -0.00099561581 0.0068823777 -0.0050494544 -0.0048197707 -1966.7695 0 961900 -1966.7695 -1966.7695 4.218947e-05 0.00011907509 -2.9040219e-05 3.6533543e-05 -1966.7695 0 961950 -1966.7695 -1966.7695 7.6433914e-08 2.2611657e-07 3.8559959e-07 -3.8241442e-07 -1966.7695 0 Loop time of 2.60405 on 1 procs for 795 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 = -1966.53935822 -1966.7694972 -1966.7694972 Force two-norm initial, final = 28.5471 5.13767e-10 Force max component initial, final = 27.2027 3.34952e-10 Final line search alpha, max atom move = 1 3.34952e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8868 | 1.8868 | 1.8868 | 0.0 | 72.46 Neigh | 0.38075 | 0.38075 | 0.38075 | 0.0 | 14.62 Comm | 0.075279 | 0.075279 | 0.075279 | 0.0 | 2.89 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.03 Other | | 0.2601 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 240 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961950 -1965.1042 -1965.1042 9795.0519 48.726995 -313.56033 29649.989 -1965.1042 0 962000 -1965.2986 -1965.2986 -695.08446 11.174651 -1741.5747 -354.85334 -1965.2986 0 962100 -1965.3066 -1965.3066 -42.180152 -77.732658 63.517631 -112.32543 -1965.3066 0 962200 -1965.3066 -1965.3066 -3.9612235 10.189475 -8.7958865 -13.277259 -1965.3066 0 962300 -1965.3067 -1965.3067 -2.1859326 7.6215557 -6.596076 -7.5832774 -1965.3067 0 962400 -1965.3067 -1965.3067 0.16714937 0.52685366 0.058688891 -0.084094436 -1965.3067 0 962500 -1965.3067 -1965.3067 0.73477866 0.20377076 1.0594906 0.94107465 -1965.3067 0 962600 -1965.3067 -1965.3067 -0.084752601 0.19353048 -0.36902078 -0.0787675 -1965.3067 0 962700 -1965.3067 -1965.3067 0.0046544864 0.15051322 -0.19959543 0.063045661 -1965.3067 0 962800 -1965.3067 -1965.3067 -0.00029683961 0.08433196 -0.058346825 -0.026875653 -1965.3067 0 962900 -1965.3067 -1965.3067 0.00099411719 -0.0019386214 0.0045699343 0.00035103859 -1965.3067 0 963000 -1965.3067 -1965.3067 0.0036493103 -0.00095064811 0.0048015521 0.0070970268 -1965.3067 0 963100 -1965.3067 -1965.3067 -4.322216e-07 -2.0211752e-07 -3.6338631e-07 -7.3116096e-07 -1965.3067 0 963180 -1965.3067 -1965.3067 1.3877266e-07 8.3868773e-08 1.8222917e-07 1.5022005e-07 -1965.3067 0 Loop time of 2.90246 on 1 procs for 1230 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 = -1965.10420583 -1965.30666418 -1965.30666418 Force two-norm initial, final = 26.9708 2.29575e-10 Force max component initial, final = 25.7569 1.58388e-10 Final line search alpha, max atom move = 1 1.58388e-10 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1718 | 2.1718 | 2.1718 | 0.0 | 74.83 Neigh | 0.36825 | 0.36825 | 0.36825 | 0.0 | 12.69 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 3.78 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.05 Other | | 0.2509 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 231 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 : 963180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963180 -1963.8406 -1963.8406 8794.9096 -509.66656 -90.238339 26984.634 -1963.8406 0 963200 -1963.9913 -1963.9913 -363.43649 306.02682 445.49568 -1841.832 -1963.9913 0 963300 -1964.0069 -1964.0069 -358.23318 -250.83496 -989.41842 165.55386 -1964.0069 0 963400 -1964.0072 -1964.0072 -3.8900085 -29.840726 21.642284 -3.4715832 -1964.0072 0 963500 -1964.0073 -1964.0073 2.7835392 1.2453571 0.99509983 6.1101608 -1964.0073 0 963600 -1964.0073 -1964.0073 -2.0471002 -0.50218336 -7.5608924 1.9217751 -1964.0073 0 963700 -1964.0073 -1964.0073 0.184781 0.52879345 1.2331837 -1.2076342 -1964.0073 0 963800 -1964.0073 -1964.0073 -0.019972396 0.027306218 -0.051605839 -0.035617565 -1964.0073 0 963900 -1964.0073 -1964.0073 0.00055033466 0.00092024203 0.0012985399 -0.00056777795 -1964.0073 0 964000 -1964.0073 -1964.0073 6.129228e-07 5.8662297e-07 1.9988119e-07 1.0522643e-06 -1964.0073 0 964086 -1964.0073 -1964.0073 3.1342491e-08 2.626582e-08 3.1157617e-08 3.6604035e-08 -1964.0073 0 Loop time of 3.57381 on 1 procs for 906 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 = -1963.84055986 -1964.00727632 -1964.00727632 Force two-norm initial, final = 24.5243 6.6852e-11 Force max component initial, final = 23.4557 3.18164e-11 Final line search alpha, max atom move = 1 3.18164e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5499 | 2.5499 | 2.5499 | 0.0 | 71.35 Neigh | 0.57307 | 0.57307 | 0.57307 | 0.0 | 16.04 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 3.16 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.03 Other | | 0.3366 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 964086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964086 -1963.9084 -1963.9084 599.44512 142.84156 -221.28035 1876.7742 -1963.9084 0 964100 -1963.9091 -1963.9091 -98.935872 -208.17301 38.337457 -126.97206 -1963.9091 0 964200 -1963.9093 -1963.9093 25.486552 142.3482 92.580306 -158.46885 -1963.9093 0 964300 -1963.9093 -1963.9093 0.45736698 -1.6523938 2.6675136 0.35698113 -1963.9093 0 964400 -1963.9093 -1963.9093 -0.12101127 -0.10627186 -0.1713514 -0.08541056 -1963.9093 0 964500 -1963.9093 -1963.9093 -0.0077878534 -0.0073301569 -0.0095134204 -0.006519983 -1963.9093 0 964600 -1963.9093 -1963.9093 -7.0921279e-05 -0.00099041532 6.3276458e-05 0.00071437503 -1963.9093 0 964700 -1963.9093 -1963.9093 -6.6206582e-06 -1.5847758e-06 -1.2179031e-05 -6.0981672e-06 -1963.9093 0 964777 -1963.9093 -1963.9093 8.7907015e-07 1.9103747e-07 6.7185193e-08 2.3789878e-06 -1963.9093 0 Loop time of 2.46815 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 = -1963.90835281 -1963.90926956 -1963.90926956 Force two-norm initial, final = 1.71987 2.09196e-09 Force max component initial, final = 1.63227 2.06905e-09 Final line search alpha, max atom move = 1 2.06905e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.868 | 1.868 | 1.868 | 0.0 | 75.69 Neigh | 0.29121 | 0.29121 | 0.29121 | 0.0 | 11.80 Comm | 0.090271 | 0.090271 | 0.090271 | 0.0 | 3.66 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.03 Other | | 0.2176 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 964777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964777 -1962.6578 -1962.6578 7646.4837 -846.53028 -26.470074 23812.452 -1962.6578 0 964800 -1962.7757 -1962.7757 -54.149209 279.06238 679.50631 -1121.0163 -1962.7757 0 964900 -1962.7871 -1962.7871 16.307771 -143.59101 94.981653 97.532671 -1962.7871 0 965000 -1962.7873 -1962.7873 -41.079293 -9.6183758 -63.166878 -50.452625 -1962.7873 0 965100 -1962.7873 -1962.7873 5.4472798 9.8124414 2.6694387 3.8599595 -1962.7873 0 965200 -1962.7873 -1962.7873 -0.87736098 -0.6225113 1.403039 -3.4126106 -1962.7873 0 965300 -1962.7873 -1962.7873 0.33590461 1.3037645 1.6353744 -1.931425 -1962.7873 0 965400 -1962.7873 -1962.7873 -0.29803692 -0.89381375 0.22510259 -0.22539959 -1962.7873 0 965500 -1962.7873 -1962.7873 -0.57648909 -0.54156479 -0.68649918 -0.50140332 -1962.7873 0 965600 -1962.7873 -1962.7873 -9.5651222e-05 -0.0023709043 0.012576839 -0.010492888 -1962.7873 0 965700 -1962.7873 -1962.7873 0.00037995358 7.5546655e-05 0.0005507387 0.00051357539 -1962.7873 0 965800 -1962.7873 -1962.7873 -7.5339376e-05 -0.0001139719 -6.2713173e-05 -4.9333052e-05 -1962.7873 0 965900 -1962.7873 -1962.7873 8.1315436e-07 -6.3542101e-06 7.221211e-06 1.5724622e-06 -1962.7873 0 965937 -1962.7873 -1962.7873 -2.1989126e-07 -2.0068622e-07 -3.6195231e-07 -9.7035254e-08 -1962.7873 0 Loop time of 4.21731 on 1 procs for 1160 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 = -1962.65784705 -1962.78732374 -1962.78732374 Force two-norm initial, final = 21.6312 3.78328e-10 Force max component initial, final = 20.7111 3.14956e-10 Final line search alpha, max atom move = 1 3.14956e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1759 | 3.1759 | 3.1759 | 0.0 | 75.31 Neigh | 0.49044 | 0.49044 | 0.49044 | 0.0 | 11.63 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 2.58 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.03 Other | | 0.4405 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 965937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965937 -1961.7455 -1961.7455 6402.1072 -1093.1367 40.295643 20259.163 -1961.7455 0 966000 -1961.8385 -1961.8385 -347.06082 -409.56944 -299.08676 -332.52626 -1961.8385 0 966100 -1961.8403 -1961.8403 -21.339248 0.64932611 10.113207 -74.780276 -1961.8403 0 966200 -1961.8403 -1961.8403 12.772832 -22.773173 51.469058 9.6226112 -1961.8403 0 966300 -1961.8403 -1961.8403 1.0502833 0.036281122 6.8331099 -3.718541 -1961.8403 0 966400 -1961.8403 -1961.8403 0.22064262 0.28921392 0.63058657 -0.25787264 -1961.8403 0 966499 -1961.8403 -1961.8403 -0.11444764 0.10532688 -0.10575427 -0.34291553 -1961.8403 0 Loop time of 2.21208 on 1 procs for 562 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 = -1961.74547857 -1961.840347 -1961.840347 Force two-norm initial, final = 18.4119 0.000365993 Force max component initial, final = 17.6297 0.000298408 Final line search alpha, max atom move = 1 0.000298408 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 67.55 Neigh | 0.38691 | 0.38691 | 0.38691 | 0.0 | 17.49 Comm | 0.075544 | 0.075544 | 0.075544 | 0.0 | 3.42 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.03 Other | | 0.2545 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 966499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966499 -1960.9945 -1960.9945 5202.6793 -1190.8427 24.141492 16774.739 -1960.9945 0 966500 -1960.9984 -1960.9984 -3570.5349 -4135.9586 -3752.422 -2823.2241 -1960.9984 0 966600 -1961.0599 -1961.0599 -681.53767 -591.48356 -495.25262 -957.87682 -1961.0599 0 966700 -1961.0603 -1961.0603 39.842161 29.823068 83.052082 6.6513323 -1961.0603 0 966800 -1961.0603 -1961.0603 -8.0914975 -17.599571 -5.8914279 -0.78349329 -1961.0603 0 966900 -1961.0604 -1961.0604 -3.1435651 -4.2761873 -2.1749833 -2.9795246 -1961.0604 0 967000 -1961.0604 -1961.0604 0.19851879 0.17806956 -0.12035436 0.53784118 -1961.0604 0 967100 -1961.0604 -1961.0604 0.2886841 0.13925018 0.52019791 0.2066042 -1961.0604 0 967200 -1961.0604 -1961.0604 0.20740817 0.36331081 0.036823739 0.22208998 -1961.0604 0 967265 -1961.0604 -1961.0604 -0.13175663 -0.1163 -0.096964194 -0.18200571 -1961.0604 0 Loop time of 2.86131 on 1 procs for 766 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 = -1960.99451959 -1961.06035067 -1961.06035067 Force two-norm initial, final = 15.2547 0.000225722 Force max component initial, final = 14.6041 0.000158454 Final line search alpha, max atom move = 1 0.000158454 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1821 | 2.1821 | 2.1821 | 0.0 | 76.26 Neigh | 0.32282 | 0.32282 | 0.32282 | 0.0 | 11.28 Comm | 0.067269 | 0.067269 | 0.067269 | 0.0 | 2.35 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.03 Other | | 0.2879 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 182 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 : 967265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967265 -1960.3964 -1960.3964 4152.8169 -1072.8644 113.91074 13417.404 -1960.3964 0 967300 -1960.4362 -1960.4362 88.460158 231.24031 116.95552 -82.815355 -1960.4362 0 967400 -1960.4389 -1960.4389 -39.525405 12.685111 -40.653094 -90.608233 -1960.4389 0 967500 -1960.4391 -1960.4391 -69.042095 -68.128809 -86.776872 -52.220602 -1960.4391 0 967600 -1960.4391 -1960.4391 -5.4586977 -0.17454548 -2.6222152 -13.579332 -1960.4391 0 967700 -1960.4391 -1960.4391 0.064783224 0.29148186 0.051909687 -0.14904188 -1960.4391 0 967800 -1960.4391 -1960.4391 -0.10754263 -0.16084935 -0.13497595 -0.02680258 -1960.4391 0 967900 -1960.4391 -1960.4391 0.0057428729 0.040832385 -0.078282509 0.054678743 -1960.4391 0 967927 -1960.4391 -1960.4391 0.004440107 0.052008005 0.038674262 -0.077361946 -1960.4391 0 Loop time of 2.53185 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 = -1960.39642544 -1960.43909486 -1960.43909486 Force two-norm initial, final = 12.2056 0.000115067 Force max component initial, final = 11.6856 6.73772e-05 Final line search alpha, max atom move = 1 6.73772e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7325 | 1.7325 | 1.7325 | 0.0 | 68.43 Neigh | 0.42167 | 0.42167 | 0.42167 | 0.0 | 16.65 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 4.19 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.03 Other | | 0.2706 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 967927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967927 -1959.9425 -1959.9425 3164.7254 -799.37922 92.472518 10201.083 -1959.9425 0 968000 -1959.9672 -1959.9672 244.68919 129.41933 302.29887 302.34937 -1959.9672 0 968100 -1959.9675 -1959.9675 -56.806306 -43.084722 -103.55964 -23.774559 -1959.9675 0 968200 -1959.9675 -1959.9675 1.8801908 8.9905164 -5.316929 1.966985 -1959.9675 0 968300 -1959.9675 -1959.9675 -0.24952633 0.14391494 -0.32729714 -0.56519678 -1959.9675 0 968400 -1959.9675 -1959.9675 0.032502497 0.022360438 0.027107811 0.048039242 -1959.9675 0 968500 -1959.9675 -1959.9675 5.022577e-06 2.4146998e-06 3.1676273e-06 9.4854037e-06 -1959.9675 0 968566 -1959.9675 -1959.9675 2.3332075e-08 -1.9840331e-07 2.2600182e-06 -1.9916187e-06 -1959.9675 0 Loop time of 2.36717 on 1 procs for 639 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 = -1959.94251951 -1959.96749225 -1959.96749225 Force two-norm initial, final = 9.27521 3.01295e-09 Force max component initial, final = 8.88719 1.96936e-09 Final line search alpha, max atom move = 1 1.96936e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6856 | 1.6856 | 1.6856 | 0.0 | 71.21 Neigh | 0.36692 | 0.36692 | 0.36692 | 0.0 | 15.50 Comm | 0.098907 | 0.098907 | 0.098907 | 0.0 | 4.18 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.03 Other | | 0.2148 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 968566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968566 -1959.6263 -1959.6263 2102.9372 -692.31878 6.8792842 6994.2512 -1959.6263 0 968600 -1959.6377 -1959.6377 -26.64744 -39.81703 14.265379 -54.390668 -1959.6377 0 968700 -1959.6384 -1959.6384 -4.0709393 -15.416085 1.3427833 1.8604843 -1959.6384 0 968800 -1959.6384 -1959.6384 -7.2590812 -21.600464 -6.8526751 6.6758957 -1959.6384 0 968900 -1959.6384 -1959.6384 8.960064 11.247766 1.0069976 14.625429 -1959.6384 0 969000 -1959.6384 -1959.6384 1.2281783 1.9243483 0.50946728 1.2507193 -1959.6384 0 969100 -1959.6384 -1959.6384 -0.0011386259 0.0041303226 -0.00066157515 -0.0068846251 -1959.6384 0 969200 -1959.6384 -1959.6384 -0.00024384715 4.255226e-05 -0.000549987 -0.0002241067 -1959.6384 0 969300 -1959.6384 -1959.6384 -1.057745e-05 -2.4287943e-05 -3.461386e-05 2.7169453e-05 -1959.6384 0 969369 -1959.6384 -1959.6384 9.9639761e-08 4.1433273e-08 1.4989092e-07 1.0759509e-07 -1959.6384 0 Loop time of 2.85609 on 1 procs for 803 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 = -1959.62627728 -1959.63837654 -1959.63837654 Force two-norm initial, final = 6.37359 1.89358e-10 Force max component initial, final = 6.09488 1.30636e-10 Final line search alpha, max atom move = 1 1.30636e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.166 | 2.166 | 2.166 | 0.0 | 75.84 Neigh | 0.27772 | 0.27772 | 0.27772 | 0.0 | 9.72 Comm | 0.12251 | 0.12251 | 0.12251 | 0.0 | 4.29 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.03 Other | | 0.2887 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 969369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969369 -1959.4439 -1959.4439 1195.2652 -370.90397 -24.304238 3981.0039 -1959.4439 0 969400 -1959.4477 -1959.4477 36.875589 172.66766 -63.008072 0.96718117 -1959.4477 0 969500 -1959.448 -1959.448 22.794368 32.023502 46.706883 -10.347283 -1959.448 0 969600 -1959.448 -1959.448 -2.9732942 -2.8705761 -3.335332 -2.7139747 -1959.448 0 969700 -1959.448 -1959.448 -0.045606287 -0.13410392 -0.25899043 0.25627549 -1959.448 0 969800 -1959.448 -1959.448 -0.055755947 -0.11014385 -0.038375396 -0.018748594 -1959.448 0 969801 -1959.448 -1959.448 0.04407853 0.098552423 0.18542237 -0.1517392 -1959.448 0 Loop time of 1.64452 on 1 procs for 432 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 = -1959.44394197 -1959.44799566 -1959.44799566 Force two-norm initial, final = 3.62901 0.000250232 Force max component initial, final = 3.46967 0.000161621 Final line search alpha, max atom move = 1 0.000161621 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1628 | 1.1628 | 1.1628 | 0.0 | 70.71 Neigh | 0.25137 | 0.25137 | 0.25137 | 0.0 | 15.29 Comm | 0.060416 | 0.060416 | 0.060416 | 0.0 | 3.67 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.03 Other | | 0.1692 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 114 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 : 969801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969801 -1959.392 -1959.392 399.67663 19.187568 -34.079916 1213.9222 -1959.392 0 969900 -1959.3923 -1959.3923 8.8214281 9.6300225 8.7391082 8.0951535 -1959.3923 0 970000 -1959.3923 -1959.3923 -2.4510504 0.66591005 -3.2593383 -4.7597229 -1959.3923 0 970100 -1959.3923 -1959.3923 0.4756706 1.6764127 1.6378711 -1.887272 -1959.3923 0 970200 -1959.3923 -1959.3923 0.53419124 0.42365321 0.48484426 0.69407625 -1959.3923 0 970300 -1959.3923 -1959.3923 -0.051807359 -0.025810583 0.076016666 -0.20562816 -1959.3923 0 970400 -1959.3923 -1959.3923 -0.0033011164 0.023731914 -0.0094079533 -0.02422731 -1959.3923 0 970500 -1959.3923 -1959.3923 -0.00076189287 0.0089790622 -0.0076870288 -0.0035777119 -1959.3923 0 970600 -1959.3923 -1959.3923 -1.0573063e-06 -9.619757e-07 -1.1454836e-06 -1.0644596e-06 -1959.3923 0 970700 -1959.3923 -1959.3923 2.5342767e-08 -1.2720256e-08 5.1385498e-08 3.7363061e-08 -1959.3923 0 970761 -1959.3923 -1959.3923 1.1458551e-07 2.5594973e-08 3.3087483e-08 2.8507408e-07 -1959.3923 0 Loop time of 2.95301 on 1 procs for 960 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 = -1959.3919571 -1959.3923219 -1959.3923219 Force two-norm initial, final = 1.09945 2.99983e-10 Force max component initial, final = 1.05811 2.48483e-10 Final line search alpha, max atom move = 1 2.48483e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.339 | 2.339 | 2.339 | 0.0 | 79.21 Neigh | 0.21566 | 0.21566 | 0.21566 | 0.0 | 7.30 Comm | 0.0703 | 0.0703 | 0.0703 | 0.0 | 2.38 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.03 Other | | 0.3269 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970761 -1959.4691 -1959.4691 -496.33094 139.68926 -7.7998656 -1620.8822 -1959.4691 0 970800 -1959.4697 -1959.4697 47.032294 190.42234 156.73711 -206.06257 -1959.4697 0 970900 -1959.4698 -1959.4698 -2.8215788 -12.80361 -5.2328429 9.5717159 -1959.4698 0 971000 -1959.4698 -1959.4698 0.10148573 -4.0364668 1.8141496 2.5267744 -1959.4698 0 971100 -1959.4698 -1959.4698 0.59094057 0.41456173 1.8626941 -0.50443411 -1959.4698 0 971200 -1959.4698 -1959.4698 -0.038455113 0.014558371 -0.050357676 -0.079566033 -1959.4698 0 971300 -1959.4698 -1959.4698 0.001577626 0.00040538857 0.0011698107 0.0031576787 -1959.4698 0 971400 -1959.4698 -1959.4698 -0.00024126221 -0.0001465921 1.7180188e-05 -0.00059437472 -1959.4698 0 971500 -1959.4698 -1959.4698 -4.5540921e-06 -2.1428302e-06 -1.1337644e-05 -1.8180236e-07 -1959.4698 0 971589 -1959.4698 -1959.4698 4.1605946e-07 4.4518847e-07 2.3274518e-07 5.7024473e-07 -1959.4698 0 Loop time of 2.26038 on 1 procs for 828 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 = -1959.46909796 -1959.46977267 -1959.46977267 Force two-norm initial, final = 1.47401 7.47072e-10 Force max component initial, final = 1.41287 4.97064e-10 Final line search alpha, max atom move = 1 4.97064e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.65 | 1.65 | 1.65 | 0.0 | 73.00 Neigh | 0.28865 | 0.28865 | 0.28865 | 0.0 | 12.77 Comm | 0.10748 | 0.10748 | 0.10748 | 0.0 | 4.76 Output | 0.010251 | 0.010251 | 0.010251 | 0.0 | 0.45 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.05 Other | | 0.203 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 971589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971589 -1959.6764 -1959.6764 -1337.9382 375.47376 -79.324876 -4309.9634 -1959.6764 0 971600 -1959.6803 -1959.6803 -84.218249 -755.48191 -455.82937 958.65653 -1959.6803 0 971700 -1959.6813 -1959.6813 -7.3723293 -1.8900871 -8.2316067 -11.995294 -1959.6813 0 971800 -1959.6813 -1959.6813 -6.1402658 -0.48708897 -3.7453789 -14.18833 -1959.6813 0 971900 -1959.6813 -1959.6813 0.68224123 0.50636828 -0.19092163 1.731277 -1959.6813 0 972000 -1959.6813 -1959.6813 0.2094986 -0.65604918 0.20802525 1.0765197 -1959.6813 0 972100 -1959.6813 -1959.6813 0.020059448 0.030311477 0.026528725 0.0033381425 -1959.6813 0 972200 -1959.6813 -1959.6813 8.3227685e-05 8.1835103e-05 8.4650633e-05 8.319732e-05 -1959.6813 0 972300 -1959.6813 -1959.6813 -5.0497163e-08 1.0659595e-07 1.0492694e-06 -1.3073569e-06 -1959.6813 0 972330 -1959.6813 -1959.6813 1.4272895e-06 6.2445057e-07 -7.7353767e-07 4.4309557e-06 -1959.6813 0 Loop time of 1.79382 on 1 procs for 741 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 = -1959.67639543 -1959.68134841 -1959.68134841 Force two-norm initial, final = 3.9241 3.98351e-09 Force max component initial, final = 3.75671 3.86215e-09 Final line search alpha, max atom move = 1 3.86215e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3645 | 1.3645 | 1.3645 | 0.0 | 76.07 Neigh | 0.16063 | 0.16063 | 0.16063 | 0.0 | 8.95 Comm | 0.064442 | 0.064442 | 0.064442 | 0.0 | 3.59 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.04 Other | | 0.2033 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 972330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972330 -1960.0189 -1960.0189 -2119.9807 601.29882 12.707483 -6973.9484 -1960.0189 0 972400 -1960.0317 -1960.0317 -146.67809 -72.293563 258.25372 -625.99444 -1960.0317 0 972500 -1960.032 -1960.032 10.938493 -10.858655 25.519962 18.15417 -1960.032 0 972600 -1960.0321 -1960.0321 -7.9745203 -12.259709 -3.9774537 -7.6863979 -1960.0321 0 972700 -1960.0321 -1960.0321 -2.1885193 0.94728536 -5.3480802 -2.1647631 -1960.0321 0 972800 -1960.0321 -1960.0321 -3.4429326 -3.5673687 -1.0587379 -5.7026911 -1960.0321 0 972900 -1960.0321 -1960.0321 0.012342816 -0.05026967 0.071118074 0.016180046 -1960.0321 0 973000 -1960.0321 -1960.0321 9.1122009e-05 -0.00021744388 -0.00023799034 0.00072880024 -1960.0321 0 973100 -1960.0321 -1960.0321 -1.6904152e-07 5.3869258e-06 1.7608065e-06 -7.6548569e-06 -1960.0321 0 973173 -1960.0321 -1960.0321 -1.9275011e-08 7.5377169e-08 -1.8527253e-07 5.2070329e-08 -1960.0321 0 Loop time of 2.08553 on 1 procs for 843 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 = -1960.01888327 -1960.03205775 -1960.03205775 Force two-norm initial, final = 6.3477 2.17466e-10 Force max component initial, final = 6.07805 1.61446e-10 Final line search alpha, max atom move = 1 1.61446e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5022 | 1.5022 | 1.5022 | 0.0 | 72.03 Neigh | 0.31939 | 0.31939 | 0.31939 | 0.0 | 15.31 Comm | 0.091667 | 0.091667 | 0.091667 | 0.0 | 4.40 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.04 Other | | 0.1711 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 973173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973173 -1960.5009 -1960.5009 -3063.802 714.11834 -164.06587 -9741.4583 -1960.5009 0 973200 -1960.5246 -1960.5246 -998.96134 -581.77454 -924.63619 -1490.4733 -1960.5246 0 973300 -1960.5266 -1960.5266 89.82179 298.82867 -168.83399 139.47069 -1960.5266 0 973400 -1960.5267 -1960.5267 5.4783743 4.0121181 6.2287428 6.1942618 -1960.5267 0 973500 -1960.5267 -1960.5267 -12.790618 0.87855753 -12.09133 -27.159081 -1960.5267 0 973600 -1960.5267 -1960.5267 -0.19903041 0.7502571 -1.7064474 0.35909908 -1960.5267 0 973653 -1960.5267 -1960.5267 -0.083116892 -0.16327154 0.075296849 -0.16137598 -1960.5267 0 Loop time of 1.15996 on 1 procs for 480 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 = -1960.50092401 -1960.52671401 -1960.52671401 Force two-norm initial, final = 8.85242 0.000280285 Force max component initial, final = 8.48852 0.000142232 Final line search alpha, max atom move = 1 0.000142232 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78799 | 0.78799 | 0.78799 | 0.0 | 67.93 Neigh | 0.24535 | 0.24535 | 0.24535 | 0.0 | 21.15 Comm | 0.037719 | 0.037719 | 0.037719 | 0.0 | 3.25 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.05 Other | | 0.08819 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 Neighbor list builds = 166 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 : 973653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973653 -1961.1296 -1961.1296 -3829.7857 911.5365 -85.048448 -12315.845 -1961.1296 0 973700 -1961.1694 -1961.1694 -31.638002 -473.73079 377.26897 1.5478063 -1961.1694 0 973800 -1961.1719 -1961.1719 -48.692602 -17.753433 -49.141898 -79.182476 -1961.1719 0 973900 -1961.1719 -1961.1719 -15.449048 -14.533213 -24.896854 -6.9170787 -1961.1719 0 974000 -1961.1719 -1961.1719 -2.2879102 -1.5360779 -2.9169204 -2.4107322 -1961.1719 0 974100 -1961.1719 -1961.1719 0.4974085 0.27217999 2.6435195 -1.423474 -1961.1719 0 974200 -1961.1719 -1961.1719 0.49144115 0.28151386 0.87184986 0.32095974 -1961.1719 0 974300 -1961.1719 -1961.1719 0.42132388 0.31164402 0.21473606 0.73759156 -1961.1719 0 974400 -1961.1719 -1961.1719 0.10203298 0.16035838 0.20747547 -0.061734907 -1961.1719 0 974500 -1961.1719 -1961.1719 0.00069340216 0.0010448896 0.00078798491 0.00024733201 -1961.1719 0 974600 -1961.1719 -1961.1719 3.3381568e-06 3.785557e-06 2.7876673e-06 3.4412463e-06 -1961.1719 0 974700 -1961.1719 -1961.1719 -8.8153408e-09 -2.5377926e-08 -5.9969066e-08 5.890097e-08 -1961.1719 0 974715 -1961.1719 -1961.1719 4.5932692e-08 9.7069028e-08 1.7723553e-08 2.3005494e-08 -1961.1719 0 Loop time of 3.84579 on 1 procs for 1062 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 = -1961.12959836 -1961.17188525 -1961.17188525 Force two-norm initial, final = 11.1965 1.0183e-10 Force max component initial, final = 10.729 8.45326e-11 Final line search alpha, max atom move = 1 8.45326e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9032 | 2.9032 | 2.9032 | 0.0 | 75.49 Neigh | 0.41215 | 0.41215 | 0.41215 | 0.0 | 10.72 Comm | 0.14731 | 0.14731 | 0.14731 | 0.0 | 3.83 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.03 Other | | 0.3816 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 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 : 974715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974715 -1961.9135 -1961.9135 -4677.3853 920.72483 -30.284905 -14922.596 -1961.9135 0 974800 -1961.9755 -1961.9755 -41.715448 -24.506848 631.53589 -732.17539 -1961.9755 0 974900 -1961.9768 -1961.9768 -94.993607 -289.11291 -5.9924518 10.124537 -1961.9768 0 975000 -1961.9768 -1961.9768 28.690344 45.797376 35.956018 4.3176385 -1961.9768 0 975100 -1961.9769 -1961.9769 -42.653782 -16.814018 -69.691805 -41.455524 -1961.9769 0 975200 -1961.9769 -1961.9769 2.4845508 5.3896115 0.66917797 1.3948629 -1961.9769 0 975300 -1961.9769 -1961.9769 -1.0256489 -0.24262263 -1.05404 -1.7802841 -1961.9769 0 975392 -1961.9769 -1961.9769 -0.19913019 0.081343547 -0.52008379 -0.15865032 -1961.9769 0 Loop time of 2.04607 on 1 procs for 677 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 = -1961.91350338 -1961.97685565 -1961.97685565 Force two-norm initial, final = 13.5579 0.000507156 Force max component initial, final = 12.9957 0.00045277 Final line search alpha, max atom move = 1 0.00045277 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2499 | 1.2499 | 1.2499 | 0.0 | 61.09 Neigh | 0.54054 | 0.54054 | 0.54054 | 0.0 | 26.42 Comm | 0.069071 | 0.069071 | 0.069071 | 0.0 | 3.38 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.03 Other | | 0.1857 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 975392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975392 -1962.8617 -1962.8617 -5512.0036 906.64741 -11.601574 -17431.057 -1962.8617 0 975400 -1962.9213 -1962.9213 -570.79376 -584.14664 974.85311 -2103.0878 -1962.9213 0 975500 -1962.9491 -1962.9491 53.683648 53.407395 70.108833 37.534716 -1962.9491 0 975600 -1962.9503 -1962.9503 -27.253907 -12.378989 5.4252179 -74.80795 -1962.9503 0 975700 -1962.9503 -1962.9503 2.1760502 4.6127573 0.74875475 1.1666387 -1962.9503 0 975800 -1962.9503 -1962.9503 -31.275434 -35.146124 -36.924097 -21.75608 -1962.9503 0 975900 -1962.9503 -1962.9503 -1.0908024 -0.5030974 -1.2126382 -1.5566716 -1962.9503 0 976000 -1962.9503 -1962.9503 -0.23995332 -0.69794502 -0.038738207 0.016823265 -1962.9503 0 976100 -1962.9503 -1962.9503 0.030024814 0.024663622 -0.29225361 0.35766443 -1962.9503 0 976200 -1962.9503 -1962.9503 0.006212824 -0.0092615098 0.023486571 0.0044134111 -1962.9503 0 976300 -1962.9503 -1962.9503 4.741355e-05 6.6758637e-05 0.00023010778 -0.00015462577 -1962.9503 0 976400 -1962.9503 -1962.9503 1.7239155e-06 5.327097e-07 2.6556366e-06 1.9834003e-06 -1962.9503 0 976453 -1962.9503 -1962.9503 3.8944893e-08 2.8831713e-08 4.6639511e-08 4.1363454e-08 -1962.9503 0 Loop time of 3.47636 on 1 procs for 1061 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 = -1962.86170501 -1962.95028114 -1962.95028114 Force two-norm initial, final = 15.8361 6.91879e-11 Force max component initial, final = 15.1744 4.05848e-11 Final line search alpha, max atom move = 1 4.05848e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5058 | 2.5058 | 2.5058 | 0.0 | 72.08 Neigh | 0.48539 | 0.48539 | 0.48539 | 0.0 | 13.96 Comm | 0.15221 | 0.15221 | 0.15221 | 0.0 | 4.38 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.03 Other | | 0.3315 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 238 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 : 976453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976453 -1963.9814 -1963.9814 -6392.9406 678.84617 13.201373 -19870.869 -1963.9814 0 976500 -1964.0942 -1964.0942 -651.53415 576.85218 -1765.9028 -765.5518 -1964.0942 0 976600 -1964.099 -1964.099 59.571084 -105.4414 309.49943 -25.34478 -1964.099 0 976700 -1964.0991 -1964.0991 72.207366 110.86522 25.46829 80.28859 -1964.0991 0 976800 -1964.0991 -1964.0991 -14.62532 -14.678675 -25.565927 -3.6313575 -1964.0991 0 976900 -1964.0991 -1964.0991 -0.24238935 -0.11356667 -0.45450724 -0.15909414 -1964.0991 0 977000 -1964.0991 -1964.0991 -0.8860454 -1.7991806 -0.37076361 -0.48819196 -1964.0991 0 977100 -1964.0991 -1964.0991 -0.49315396 -1.7825096 0.39473695 -0.091689271 -1964.0991 0 977200 -1964.0991 -1964.0991 -0.044746499 0.064720295 -0.083188631 -0.11577116 -1964.0991 0 977295 -1964.0991 -1964.0991 0.00060775996 0.00069064546 0.00064072502 0.00049190941 -1964.0991 0 Loop time of 2.29034 on 1 procs for 842 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.98139107 -1964.09913396 -1964.09913396 Force two-norm initial, final = 18.0466 9.81807e-07 Force max component initial, final = 17.2904 6.00601e-07 Final line search alpha, max atom move = 1 6.00601e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7261 | 1.7261 | 1.7261 | 0.0 | 75.36 Neigh | 0.2831 | 0.2831 | 0.2831 | 0.0 | 12.36 Comm | 0.0866 | 0.0866 | 0.0866 | 0.0 | 3.78 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.04 Other | | 0.1934 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 977295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977295 -1965.2756 -1965.2756 -7274.6787 313.84118 122.42473 -22260.302 -1965.2756 0 977300 -1965.3705 -1965.3705 -8446.346 -4653.0985 -4464.9924 -16220.947 -1965.3705 0 977400 -1965.4233 -1965.4233 -186.42419 -29.738384 -380.4711 -149.06308 -1965.4233 0 977500 -1965.4252 -1965.4252 3.4814064 -28.0573 77.633396 -39.131877 -1965.4252 0 977600 -1965.4252 -1965.4252 -27.893944 -11.425451 -52.779528 -19.476852 -1965.4252 0 977700 -1965.4252 -1965.4252 0.28467897 0.21886616 0.37135055 0.26382021 -1965.4252 0 977800 -1965.4252 -1965.4252 0.48229878 -0.020564461 1.1203973 0.34706351 -1965.4252 0 977900 -1965.4252 -1965.4252 0.27559287 -0.76065081 0.82517991 0.7622495 -1965.4252 0 978000 -1965.4252 -1965.4252 0.046093118 0.071718766 0.085455239 -0.01889465 -1965.4252 0 978100 -1965.4252 -1965.4252 -0.086205399 -0.041964948 -0.3340034 0.11735216 -1965.4252 0 978200 -1965.4252 -1965.4252 -0.017503547 0.02694018 -0.00053029552 -0.078920526 -1965.4252 0 978300 -1965.4252 -1965.4252 -0.011805978 -0.036241099 0.033683655 -0.03286049 -1965.4252 0 978400 -1965.4252 -1965.4252 1.5918895e-05 0.00011990694 -2.8131195e-05 -4.4019063e-05 -1965.4252 0 978500 -1965.4252 -1965.4252 1.8448459e-07 3.0370632e-07 -9.583173e-08 3.4557918e-07 -1965.4252 0 978578 -1965.4252 -1965.4252 1.5637591e-08 2.1135978e-08 -4.4036095e-08 6.981289e-08 -1965.4252 0 Loop time of 3.30025 on 1 procs for 1283 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 = -1965.27558187 -1965.42519369 -1965.42519369 Force two-norm initial, final = 20.2061 9.07633e-11 Force max component initial, final = 19.3594 6.07165e-11 Final line search alpha, max atom move = 1 6.07165e-11 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5038 | 2.5038 | 2.5038 | 0.0 | 75.87 Neigh | 0.31443 | 0.31443 | 0.31443 | 0.0 | 9.53 Comm | 0.095047 | 0.095047 | 0.095047 | 0.0 | 2.88 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.04 Other | | 0.3853 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 978578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978578 -1966.7368 -1966.7368 -7918.6584 -182.57672 314.46089 -23887.859 -1966.7368 0 978600 -1966.893 -1966.893 -2225.009 -3256.6939 -2751.9842 -666.34881 -1966.893 0 978700 -1966.9153 -1966.9153 64.829117 11.651942 109.5226 73.312805 -1966.9153 0 978800 -1966.9155 -1966.9155 6.2290998 -40.826527 25.110585 34.403241 -1966.9155 0 978900 -1966.9155 -1966.9155 36.543202 20.848038 76.094148 12.687419 -1966.9155 0 979000 -1966.9155 -1966.9155 -2.5843015 -8.1318651 5.1163511 -4.7373905 -1966.9155 0 979100 -1966.9155 -1966.9155 -2.1065305 -0.35094582 -2.0373428 -3.9313027 -1966.9155 0 979200 -1966.9155 -1966.9155 0.10260773 -0.02536134 0.11221195 0.22097256 -1966.9155 0 979259 -1966.9155 -1966.9155 -0.032139864 0.025206381 -0.03977387 -0.081852102 -1966.9155 0 Loop time of 2.38853 on 1 procs for 681 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 = -1966.73682508 -1966.91550695 -1966.91550695 Force two-norm initial, final = 21.7124 0.000131815 Force max component initial, final = 20.7628 7.1147e-05 Final line search alpha, max atom move = 1 7.1147e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7209 | 1.7209 | 1.7209 | 0.0 | 72.05 Neigh | 0.3659 | 0.3659 | 0.3659 | 0.0 | 15.32 Comm | 0.087125 | 0.087125 | 0.087125 | 0.0 | 3.65 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.03 Other | | 0.2136 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 979259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979259 -1968.3321 -1968.3321 -8469.6218 -1001.8469 604.44005 -25011.458 -1968.3321 0 979300 -1968.5222 -1968.5222 67.104394 -1521.9034 523.46057 1199.756 -1968.5222 0 979400 -1968.5315 -1968.5315 -60.139007 11.455685 -104.86447 -87.008232 -1968.5315 0 979500 -1968.5326 -1968.5326 -20.030441 3.5330926 -6.3167213 -57.307695 -1968.5326 0 979600 -1968.5326 -1968.5326 1.2157082 8.6709928 -11.150116 6.1262474 -1968.5326 0 979700 -1968.5326 -1968.5326 4.9243592 8.8958475 -2.3642235 8.2414534 -1968.5326 0 979782 -1968.5326 -1968.5326 -0.80895925 -1.0464767 -0.64812836 -0.73227273 -1968.5326 0 Loop time of 1.51179 on 1 procs for 523 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 = -1968.33206412 -1968.53260476 -1968.53260476 Force two-norm initial, final = 22.7715 0.00136952 Force max component initial, final = 21.726 0.000908326 Final line search alpha, max atom move = 1 0.000908326 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96824 | 0.96824 | 0.96824 | 0.0 | 64.05 Neigh | 0.33231 | 0.33231 | 0.33231 | 0.0 | 21.98 Comm | 0.079304 | 0.079304 | 0.079304 | 0.0 | 5.25 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.04 Other | | 0.1311 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 979782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979782 -1969.9946 -1969.9946 -8696.2886 -1985.0839 1015.6962 -25119.478 -1969.9946 0 979800 -1970.1674 -1970.1674 -1981.2497 937.38162 -4295.955 -2585.1757 -1970.1674 0 979900 -1970.197 -1970.197 -187.26134 185.29808 -417.99462 -329.08748 -1970.197 0 980000 -1970.1993 -1970.1993 13.380538 9.1511172 15.669574 15.320921 -1970.1993 0 980100 -1970.1994 -1970.1994 -16.427868 -25.451928 -12.450046 -11.38163 -1970.1994 0 980200 -1970.1994 -1970.1994 1.5455649 -18.46407 8.5352201 14.565544 -1970.1994 0 980300 -1970.1994 -1970.1994 -0.022538532 -0.23550618 0.7676801 -0.59978951 -1970.1994 0 980400 -1970.1994 -1970.1994 0.0029875402 0.012800072 -0.019814143 0.015976692 -1970.1994 0 980500 -1970.1994 -1970.1994 -0.0034544975 -0.005719311 0.0080585904 -0.012702772 -1970.1994 0 980600 -1970.1994 -1970.1994 -0.00035374574 -0.00060506624 -0.00083685068 0.00038067971 -1970.1994 0 980700 -1970.1994 -1970.1994 -2.2078719e-07 -2.5215266e-07 -3.2247921e-07 -8.7729705e-08 -1970.1994 0 980800 -1970.1994 -1970.1994 7.1754653e-08 1.6266228e-07 2.9338905e-09 4.9667786e-08 -1970.1994 0 980861 -1970.1994 -1970.1994 2.4759176e-07 2.9249792e-07 2.9611795e-07 1.541594e-07 -1970.1994 0 Loop time of 2.76902 on 1 procs for 1079 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 = -1969.99458464 -1970.19937816 -1970.19937816 Force two-norm initial, final = 22.9391 3.87398e-10 Force max component initial, final = 21.8059 2.56901e-10 Final line search alpha, max atom move = 1 2.56901e-10 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0193 | 2.0193 | 2.0193 | 0.0 | 72.92 Neigh | 0.36248 | 0.36248 | 0.36248 | 0.0 | 13.09 Comm | 0.099593 | 0.099593 | 0.099593 | 0.0 | 3.60 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.01 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.05 Other | | 0.286 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 250 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 : 980861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980861 -1971.6035 -1971.6035 -8143.694 -3203.6561 1952.1939 -23179.62 -1971.6035 0 980900 -1971.7732 -1971.7732 -1143.6232 -1618.7788 -1702.9983 -109.09238 -1971.7732 0 981000 -1971.7828 -1971.7828 -575.72137 -1277.7579 -537.0508 87.644579 -1971.7828 0 981100 -1971.783 -1971.783 -0.45852218 -0.25894183 6.9381021 -8.0547268 -1971.783 0 981200 -1971.783 -1971.783 -1.4251628 -20.774431 5.5091231 10.98982 -1971.783 0 981300 -1971.7831 -1971.7831 -2.4145584 -3.4087426 2.3059005 -6.1408329 -1971.7831 0 981400 -1971.7831 -1971.7831 -0.55880468 -0.37671812 -0.86367736 -0.43601858 -1971.7831 0 981500 -1971.7831 -1971.7831 -0.0039281897 -0.049145913 0.0075884628 0.029772881 -1971.7831 0 981600 -1971.7831 -1971.7831 3.0971465e-06 -2.701276e-05 6.8021917e-06 2.9502008e-05 -1971.7831 0 981700 -1971.7831 -1971.7831 1.8478881e-06 9.0239045e-07 8.966718e-07 3.7446021e-06 -1971.7831 0 981769 -1971.7831 -1971.7831 6.5424849e-08 7.0647567e-08 6.4911028e-08 6.0715953e-08 -1971.7831 0 Loop time of 2.58529 on 1 procs for 908 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 = -1971.60346293 -1971.78305439 -1971.78305439 Force two-norm initial, final = 21.3763 1.16976e-10 Force max component initial, final = 20.1094 6.1251e-11 Final line search alpha, max atom move = 1 6.1251e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9568 | 1.9568 | 1.9568 | 0.0 | 75.69 Neigh | 0.29177 | 0.29177 | 0.29177 | 0.0 | 11.29 Comm | 0.08768 | 0.08768 | 0.08768 | 0.0 | 3.39 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.04 Other | | 0.2477 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 981769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981769 -1972.9809 -1972.9809 -7021.1766 -4584.8287 2937.5235 -19416.224 -1972.9809 0 981800 -1973.0937 -1973.0937 581.01167 1264.9351 -420.50604 898.60592 -1973.0937 0 981900 -1973.1037 -1973.1037 277.19396 195.04069 576.62179 59.919402 -1973.1037 0 982000 -1973.1041 -1973.1041 1.3010588 -6.2051047 -3.387681 13.495962 -1973.1041 0 982100 -1973.1041 -1973.1041 -3.3014429 -3.7626107 -4.0427186 -2.0989993 -1973.1041 0 982200 -1973.1041 -1973.1041 20.192463 11.273946 29.783295 19.520147 -1973.1041 0 982300 -1973.1041 -1973.1041 2.2599073 0.82085158 1.9161341 4.0427362 -1973.1041 0 982400 -1973.1041 -1973.1041 0.1180614 -0.41685582 0.046694415 0.72434562 -1973.1041 0 982500 -1973.1041 -1973.1041 -0.37680713 -0.25667358 -0.44608956 -0.42765826 -1973.1041 0 982600 -1973.1041 -1973.1041 -0.077071708 -0.073598444 -0.084260958 -0.073355722 -1973.1041 0 982700 -1973.1041 -1973.1041 -0.06573327 -0.1024774 -0.033159385 -0.061563029 -1973.1041 0 982800 -1973.1041 -1973.1041 -0.12389497 -0.039856209 -0.27304051 -0.058788198 -1973.1041 0 982900 -1973.1041 -1973.1041 0.0015089754 0.0035037312 0.0020208741 -0.00099767915 -1973.1041 0 983000 -1973.1041 -1973.1041 1.6220674e-05 1.4787252e-05 1.2368974e-05 2.1505796e-05 -1973.1041 0 983100 -1973.1041 -1973.1041 1.0174591e-07 6.7089993e-07 -1.1351215e-06 7.6945928e-07 -1973.1041 0 983200 -1973.1041 -1973.1041 -3.4030496e-08 -1.0621774e-08 -7.8129593e-08 -1.3340122e-08 -1973.1041 0 983236 -1973.1041 -1973.1041 -5.2767718e-08 -1.4696726e-08 -6.3934356e-08 -7.9672072e-08 -1973.1041 0 Loop time of 3.65178 on 1 procs for 1467 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 = -1972.98091891 -1973.10412607 -1973.10412607 Force two-norm initial, final = 18.3144 9.09551e-11 Force max component initial, final = 16.835 6.90887e-11 Final line search alpha, max atom move = 1 6.90887e-11 Iterations, force evaluations = 1467 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6384 | 2.6384 | 2.6384 | 0.0 | 72.25 Neigh | 0.5029 | 0.5029 | 0.5029 | 0.0 | 13.77 Comm | 0.12974 | 0.12974 | 0.12974 | 0.0 | 3.55 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.01 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.04 Other | | 0.3788 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 270 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983236 -1973.9272 -1973.9272 -4942.0164 -6050.7609 4289.2075 -13064.496 -1973.9272 0 983300 -1973.981 -1973.981 -393.24201 -477.933 -307.89685 -393.89619 -1973.981 0 983400 -1973.9822 -1973.9822 -150.95616 -229.64327 -123.23739 -99.987826 -1973.9822 0 983500 -1973.9823 -1973.9823 3.5363914 0.43102724 5.2755887 4.9025581 -1973.9823 0 983600 -1973.9823 -1973.9823 -26.598208 -44.639896 -13.854959 -21.29977 -1973.9823 0 983700 -1973.9823 -1973.9823 0.33972258 1.9183183 -0.37474187 -0.52440869 -1973.9823 0 983800 -1973.9823 -1973.9823 0.00055858907 -0.00034035139 -0.00033968329 0.0023558019 -1973.9823 0 983900 -1973.9823 -1973.9823 1.4411827e-09 -1.892066e-07 -3.2144413e-07 5.1497428e-07 -1973.9823 0 983925 -1973.9823 -1973.9823 -3.0822711e-07 -6.4746117e-07 2.7030985e-07 -5.4753002e-07 -1973.9823 0 Loop time of 2.3147 on 1 procs for 689 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 = -1973.92719063 -1973.98230808 -1973.98230808 Force two-norm initial, final = 13.5344 7.96147e-10 Force max component initial, final = 11.3227 5.61054e-10 Final line search alpha, max atom move = 1 5.61054e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6998 | 1.6998 | 1.6998 | 0.0 | 73.43 Neigh | 0.3492 | 0.3492 | 0.3492 | 0.0 | 15.09 Comm | 0.066374 | 0.066374 | 0.066374 | 0.0 | 2.87 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.03 Other | | 0.1984 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 983925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983925 -1974.3119 -1974.3119 -1869.893 -6243.9146 5634.8818 -5000.6463 -1974.3119 0 984000 -1974.3209 -1974.3209 -90.562651 -115.4633 -273.7503 117.52565 -1974.3209 0 984100 -1974.3211 -1974.3211 4.8202014 10.221401 -12.650763 16.889966 -1974.3211 0 984200 -1974.3211 -1974.3211 -7.2033084 -2.4368821 -21.268755 2.0957122 -1974.3211 0 984300 -1974.3211 -1974.3211 0.66935804 0.11898732 1.1018939 0.78719288 -1974.3211 0 984400 -1974.3211 -1974.3211 0.035905682 1.0004932 -1.160306 0.26752977 -1974.3211 0 984500 -1974.3211 -1974.3211 -0.00045536205 0.00047148314 -0.0068957797 0.0050582104 -1974.3211 0 984600 -1974.3211 -1974.3211 -0.0014732198 -0.0086934363 0.00020246176 0.0040713153 -1974.3211 0 984700 -1974.3211 -1974.3211 2.6484407e-07 1.7307672e-07 1.9210677e-07 4.2934871e-07 -1974.3211 0 984800 -1974.3211 -1974.3211 2.6207564e-07 -6.1165397e-08 3.7568949e-07 4.7170282e-07 -1974.3211 0 984812 -1974.3211 -1974.3211 3.1667566e-08 6.7428234e-08 4.1483162e-08 -1.3908699e-08 -1974.3211 0 Loop time of 2.82048 on 1 procs for 887 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 = -1974.31186237 -1974.32106029 -1974.32106029 Force two-norm initial, final = 8.60154 1.08174e-10 Force max component initial, final = 5.40987 5.84288e-11 Final line search alpha, max atom move = 1 5.84288e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1754 | 2.1754 | 2.1754 | 0.0 | 77.13 Neigh | 0.28788 | 0.28788 | 0.28788 | 0.0 | 10.21 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 3.74 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.04 Other | | 0.2503 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 128 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 : 984812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984812 -1974.163 -1974.163 888.91924 -6210.3191 6468.0154 2409.0615 -1974.163 0 984900 -1974.1662 -1974.1662 11.944242 -20.721325 -47.426993 103.98104 -1974.1662 0 985000 -1974.1662 -1974.1662 -6.6594231 -26.465622 -3.2119931 9.699346 -1974.1662 0 985100 -1974.1662 -1974.1662 -0.36787584 -0.52671846 -0.82379401 0.24688495 -1974.1662 0 985200 -1974.1662 -1974.1662 0.20196355 -0.35573461 1.2683474 -0.3067221 -1974.1662 0 985300 -1974.1662 -1974.1662 -0.48260387 -0.43113689 -0.50702445 -0.50965027 -1974.1662 0 985400 -1974.1662 -1974.1662 0.023044779 -0.0026679924 0.17876799 -0.10696566 -1974.1662 0 985492 -1974.1662 -1974.1662 -0.029378426 -0.0388996 -0.035588786 -0.013646893 -1974.1662 0 Loop time of 2.06259 on 1 procs for 680 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 = -1974.16296123 -1974.16616565 -1974.16616565 Force two-norm initial, final = 8.07432 6.36791e-05 Force max component initial, final = 5.60345 3.37108e-05 Final line search alpha, max atom move = 1 3.37108e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5351 | 1.5351 | 1.5351 | 0.0 | 74.43 Neigh | 0.26606 | 0.26606 | 0.26606 | 0.0 | 12.90 Comm | 0.08959 | 0.08959 | 0.08959 | 0.0 | 4.34 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.04 Other | | 0.1709 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 985492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985492 -1973.6519 -1973.6519 2937.0987 -5616.7452 6651.3251 7776.7162 -1973.6519 0 985500 -1973.6655 -1973.6655 -198.41634 -82.290651 -783.65234 270.69396 -1973.6655 0 985600 -1973.6708 -1973.6708 -54.627732 226.30333 -207.86665 -182.31988 -1973.6708 0 985700 -1973.6709 -1973.6709 -18.274385 1.0920552 -26.320871 -29.594339 -1973.6709 0 985800 -1973.6709 -1973.6709 10.941563 17.232217 7.6784024 7.9140695 -1973.6709 0 985900 -1973.6709 -1973.6709 0.060571898 6.3972027 -0.39021037 -5.8252767 -1973.6709 0 986000 -1973.6709 -1973.6709 -0.0016390876 0.18729601 -0.060680348 -0.13153293 -1973.6709 0 986100 -1973.6709 -1973.6709 0.00151526 0.00099691086 0.0021991897 0.0013496795 -1973.6709 0 986200 -1973.6709 -1973.6709 1.4662779e-07 -8.868137e-07 -1.9362004e-06 3.2628975e-06 -1973.6709 0 986269 -1973.6709 -1973.6709 -1.3082493e-07 -8.1130488e-08 -1.9616339e-07 -1.1518091e-07 -1973.6709 0 Loop time of 2.70103 on 1 procs for 777 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 = -1973.65194826 -1973.67086473 -1973.67086473 Force two-norm initial, final = 10.3638 3.05404e-10 Force max component initial, final = 6.73754 1.69942e-10 Final line search alpha, max atom move = 1 1.69942e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9922 | 1.9922 | 1.9922 | 0.0 | 73.76 Neigh | 0.25375 | 0.25375 | 0.25375 | 0.0 | 9.39 Comm | 0.16704 | 0.16704 | 0.16704 | 0.0 | 6.18 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.03 Other | | 0.2869 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 986269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986269 -1972.9805 -1972.9805 4178.6093 -4560.8242 6339.7219 10756.93 -1972.9805 0 986300 -1973.0104 -1973.0104 -30.264319 -647.81617 1364.7291 -807.7059 -1973.0104 0 986400 -1973.0134 -1973.0134 -71.750439 -104.34459 -75.18182 -35.724907 -1973.0134 0 986500 -1973.0134 -1973.0134 -5.4967798 -9.6325594 -2.5386519 -4.319128 -1973.0134 0 986600 -1973.0134 -1973.0134 1.4283161 1.8819039 2.6602604 -0.25721582 -1973.0134 0 986700 -1973.0134 -1973.0134 -0.77448489 -0.34723397 -1.538915 -0.43730571 -1973.0134 0 986800 -1973.0134 -1973.0134 -0.0078214049 -0.018188346 -0.032780632 0.027504763 -1973.0134 0 986900 -1973.0134 -1973.0134 0.0035234985 0.026316474 0.0071613736 -0.022907352 -1973.0134 0 987000 -1973.0134 -1973.0134 -0.00013380943 -0.00051706367 0.00040541802 -0.00028978264 -1973.0134 0 987058 -1973.0134 -1973.0134 2.7873718e-06 4.5905471e-06 7.9662936e-07 2.9749388e-06 -1973.0134 0 Loop time of 2.00606 on 1 procs for 789 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 = -1972.98051824 -1973.01342264 -1973.01342264 Force two-norm initial, final = 11.9169 4.82517e-09 Force max component initial, final = 9.32099 3.97943e-09 Final line search alpha, max atom move = 1 3.97943e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3723 | 1.3723 | 1.3723 | 0.0 | 68.41 Neigh | 0.36515 | 0.36515 | 0.36515 | 0.0 | 18.20 Comm | 0.070611 | 0.070611 | 0.070611 | 0.0 | 3.52 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.05 Other | | 0.1969 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60322 ave 60322 max 60322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60322 Ave neighs/atom = 520.017 Neighbor list builds = 183 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 : 987058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987058 -1972.2996 -1972.2996 4373.8089 -3785.3387 5481.9863 11424.779 -1972.2996 0 987100 -1972.3334 -1972.3334 -925.21276 -1083.5477 -1515.1015 -176.98908 -1972.3334 0 987200 -1972.335 -1972.335 -102.30413 -12.263055 -273.12195 -21.527394 -1972.335 0 987300 -1972.335 -1972.335 12.528233 44.460119 4.7642373 -11.639658 -1972.335 0 987400 -1972.335 -1972.335 1.077471 1.3832822 5.500134 -3.6510032 -1972.335 0 987500 -1972.335 -1972.335 2.1642111 0.94323994 2.6275501 2.9218434 -1972.335 0 987600 -1972.335 -1972.335 0.0001596929 -0.00044053536 -0.0045511473 0.0054707613 -1972.335 0 987700 -1972.335 -1972.335 4.0695463e-08 1.2563528e-05 1.1343452e-05 -2.3784894e-05 -1972.335 0 987800 -1972.335 -1972.335 -1.1032773e-07 8.0524932e-07 -3.1017573e-07 -8.260568e-07 -1972.335 0 987859 -1972.335 -1972.335 2.9476908e-08 -3.1903801e-08 2.6820455e-08 9.351407e-08 -1972.335 0 Loop time of 1.80842 on 1 procs for 801 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 = -1972.29958697 -1972.33500411 -1972.33500411 Force two-norm initial, final = 11.8932 1.08079e-10 Force max component initial, final = 9.9019 8.1045e-11 Final line search alpha, max atom move = 1 8.1045e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.388 | 1.388 | 1.388 | 0.0 | 76.75 Neigh | 0.20085 | 0.20085 | 0.20085 | 0.0 | 11.11 Comm | 0.057391 | 0.057391 | 0.057391 | 0.0 | 3.17 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.05 Other | | 0.161 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 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 : 987859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987859 -1971.6999 -1971.6999 3715.691 -3009.0758 4285.3202 9870.8287 -1971.6999 0 987900 -1971.7264 -1971.7264 -129.81422 -45.645079 -186.40119 -157.39639 -1971.7264 0 988000 -1971.7275 -1971.7275 98.731972 -11.852652 61.850675 246.19789 -1971.7275 0 988100 -1971.7276 -1971.7276 -34.643381 -40.871742 -91.433905 28.375503 -1971.7276 0 988200 -1971.7276 -1971.7276 -4.5949467 -5.1503963 -2.1123842 -6.5220598 -1971.7276 0 988300 -1971.7276 -1971.7276 0.47667112 0.46317277 0.3404184 0.62642218 -1971.7276 0 988400 -1971.7276 -1971.7276 0.052708677 0.068858047 0.12104059 -0.031772602 -1971.7276 0 988500 -1971.7276 -1971.7276 0.0043691535 0.00073218086 0.0065676467 0.005807633 -1971.7276 0 988600 -1971.7276 -1971.7276 -3.878239e-07 -4.8293515e-06 8.4276367e-06 -4.7617568e-06 -1971.7276 0 988700 -1971.7276 -1971.7276 -1.1422776e-07 -1.0112848e-07 -1.6712456e-07 -7.4430226e-08 -1971.7276 0 988722 -1971.7276 -1971.7276 3.6237888e-09 4.5557081e-08 1.1507569e-08 -4.6193284e-08 -1971.7276 0 Loop time of 2.30089 on 1 procs for 863 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.69989505 -1971.72756067 -1971.72756067 Force two-norm initial, final = 10.0906 7.24171e-11 Force max component initial, final = 8.55715 4.00439e-11 Final line search alpha, max atom move = 1 4.00439e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7119 | 1.7119 | 1.7119 | 0.0 | 74.40 Neigh | 0.30856 | 0.30856 | 0.30856 | 0.0 | 13.41 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 4.79 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.04 Other | | 0.169 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 988722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988722 -1971.2268 -1971.2268 2951.9053 -2162.0334 3169.7344 7848.0149 -1971.2268 0 988800 -1971.2441 -1971.2441 -164.97934 -136.42948 -209.48025 -149.0283 -1971.2441 0 988900 -1971.2443 -1971.2443 -3.726795 42.919787 -43.006466 -11.093706 -1971.2443 0 989000 -1971.2443 -1971.2443 1.2465203 2.0674328 -0.7182325 2.3903607 -1971.2443 0 989100 -1971.2443 -1971.2443 0.20803627 2.4799926 -1.2493786 -0.60650524 -1971.2443 0 989200 -1971.2443 -1971.2443 0.022078771 0.020087562 0.016204857 0.029943895 -1971.2443 0 989300 -1971.2443 -1971.2443 0.0010858498 0.00055503341 0.00016995633 0.0025325596 -1971.2443 0 989400 -1971.2443 -1971.2443 3.4562971e-05 -0.00027740977 7.7871417e-05 0.00030322727 -1971.2443 0 989500 -1971.2443 -1971.2443 5.3363744e-08 -1.0345214e-07 1.3401228e-08 2.5014214e-07 -1971.2443 0 989531 -1971.2443 -1971.2443 -1.3737498e-07 -1.617326e-07 -2.976441e-08 -2.2062793e-07 -1971.2443 0 Loop time of 1.83285 on 1 procs for 809 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 = -1971.22680362 -1971.24431579 -1971.24431579 Force two-norm initial, final = 7.89723 3.60383e-10 Force max component initial, final = 6.80496 1.913e-10 Final line search alpha, max atom move = 1 1.913e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3406 | 1.3406 | 1.3406 | 0.0 | 73.14 Neigh | 0.24018 | 0.24018 | 0.24018 | 0.0 | 13.10 Comm | 0.083229 | 0.083229 | 0.083229 | 0.0 | 4.54 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.05 Other | | 0.1677 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 170 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 : 989531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989531 -1970.9089 -1970.9089 2087.8212 -1305.8886 2140.4702 5428.8821 -1970.9089 0 989600 -1970.9168 -1970.9168 -269.67633 272.91246 -436.60037 -645.34109 -1970.9168 0 989700 -1970.9171 -1970.9171 17.748826 95.563696 -232.54206 190.22485 -1970.9171 0 989800 -1970.9171 -1970.9171 3.7948149 5.9050562 5.410295 0.069093347 -1970.9171 0 989900 -1970.9171 -1970.9171 -0.62073491 -1.3201578 -0.45395676 -0.088090137 -1970.9171 0 990000 -1970.9171 -1970.9171 -0.55133261 0.86883899 -1.3684033 -1.1544335 -1970.9171 0 990100 -1970.9171 -1970.9171 0.29287672 -0.066443619 0.74568581 0.19938798 -1970.9171 0 990200 -1970.9171 -1970.9171 0.02611766 0.08789895 0.070335557 -0.079881525 -1970.9171 0 990300 -1970.9171 -1970.9171 -0.010782953 -0.0043853857 -0.019284653 -0.0086788189 -1970.9171 0 990400 -1970.9171 -1970.9171 -0.00017176329 -0.00032605177 -0.00017228213 -1.6955968e-05 -1970.9171 0 990500 -1970.9171 -1970.9171 -7.1734758e-07 -3.6607651e-07 -3.2626194e-07 -1.4597043e-06 -1970.9171 0 990600 -1970.9171 -1970.9171 8.0361112e-10 3.4264823e-08 -1.0641114e-07 7.4557152e-08 -1970.9171 0 990632 -1970.9171 -1970.9171 -1.4683423e-09 1.2707033e-08 2.323362e-09 -1.9435421e-08 -1970.9171 0 Loop time of 3.00748 on 1 procs for 1101 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 = -1970.90885074 -1970.91706195 -1970.91706195 Force two-norm initial, final = 5.40164 3.29898e-11 Force max component initial, final = 4.70815 1.68549e-11 Final line search alpha, max atom move = 1 1.68549e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4176 | 2.4176 | 2.4176 | 0.0 | 80.39 Neigh | 0.20066 | 0.20066 | 0.20066 | 0.0 | 6.67 Comm | 0.12205 | 0.12205 | 0.12205 | 0.0 | 4.06 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.04 Other | | 0.2655 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 990632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990632 -1970.7586 -1970.7586 919.45099 -711.59676 943.62767 2526.3221 -1970.7586 0 990700 -1970.7605 -1970.7605 -72.08981 -50.294034 -36.589159 -129.38624 -1970.7605 0 990800 -1970.7605 -1970.7605 -5.8648238 -13.493485 2.2573041 -6.3582906 -1970.7605 0 990900 -1970.7605 -1970.7605 5.0460252 8.8148071 -0.44485414 6.7681226 -1970.7605 0 991000 -1970.7605 -1970.7605 -0.013656496 -0.32591694 -0.13036334 0.4153108 -1970.7605 0 991100 -1970.7605 -1970.7605 0.0015089524 0.006453967 -0.020311491 0.018384381 -1970.7605 0 991200 -1970.7605 -1970.7605 5.0343714e-05 -0.00017437704 0.00016566078 0.0001597474 -1970.7605 0 991300 -1970.7605 -1970.7605 2.242165e-07 2.1738156e-06 -2.6673968e-06 1.1662307e-06 -1970.7605 0 991400 -1970.7605 -1970.7605 1.5141659e-07 2.8488771e-07 3.1262255e-07 -1.432605e-07 -1970.7605 0 991441 -1970.7605 -1970.7605 -8.6746653e-08 -1.3470646e-07 -8.1746591e-08 -4.3786904e-08 -1970.7605 0 Loop time of 1.99559 on 1 procs for 809 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 = -1970.75861687 -1970.76048955 -1970.76048955 Force two-norm initial, final = 2.52449 1.4404e-10 Force max component initial, final = 2.1912 1.16846e-10 Final line search alpha, max atom move = 1 1.16846e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 75.24 Neigh | 0.21885 | 0.21885 | 0.21885 | 0.0 | 10.97 Comm | 0.092404 | 0.092404 | 0.092404 | 0.0 | 4.63 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.05 Other | | 0.1818 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 991441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991441 -1970.7794 -1970.7794 -134.73769 -4.6068778 -112.86148 -286.74473 -1970.7794 0 991500 -1970.7794 -1970.7794 2.586103 4.0537901 4.0255118 -0.320993 -1970.7794 0 991600 -1970.7794 -1970.7794 -1.0871011 0.85416129 -2.2269641 -1.8885006 -1970.7794 0 991700 -1970.7794 -1970.7794 -1.4297311 -1.9186721 -1.4119521 -0.95856911 -1970.7794 0 991800 -1970.7794 -1970.7794 0.0024245641 0.0059054796 0.0017386661 -0.00037045345 -1970.7794 0 991877 -1970.7794 -1970.7794 -0.0052333031 -0.010393696 -0.006717898 0.001411685 -1970.7794 0 Loop time of 0.885999 on 1 procs for 436 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 = -1970.77940719 -1970.77942749 -1970.77942749 Force two-norm initial, final = 0.27651 1.81461e-05 Force max component initial, final = 0.248721 9.01537e-06 Final line search alpha, max atom move = 1 9.01537e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70926 | 0.70926 | 0.70926 | 0.0 | 80.05 Neigh | 0.056982 | 0.056982 | 0.056982 | 0.0 | 6.43 Comm | 0.028263 | 0.028263 | 0.028263 | 0.0 | 3.19 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.07 Other | | 0.09076 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991877 -1970.9705 -1970.9705 -1178.9747 690.12751 -1147.6568 -3079.3948 -1970.9705 0 991900 -1970.9729 -1970.9729 -194.5937 86.756661 -145.31703 -525.22074 -1970.9729 0 992000 -1970.9732 -1970.9732 15.352306 1.2339047 13.950189 30.872825 -1970.9732 0 992100 -1970.9732 -1970.9732 0.80102728 2.2913611 3.8156288 -3.703908 -1970.9732 0 992200 -1970.9732 -1970.9732 -0.92343333 -1.5500393 -1.0534608 -0.16679984 -1970.9732 0 992300 -1970.9732 -1970.9732 -0.068831402 -1.0484815 0.37672081 0.46526651 -1970.9732 0 992400 -1970.9732 -1970.9732 0.065870801 0.062451184 -0.044304477 0.1794657 -1970.9732 0 992500 -1970.9732 -1970.9732 0.021212572 -0.039390565 0.057860283 0.045167998 -1970.9732 0 992600 -1970.9732 -1970.9732 -0.00041372865 -0.00010813431 -0.00028363014 -0.0008494215 -1970.9732 0 992700 -1970.9732 -1970.9732 -8.8672265e-08 -1.1198429e-06 4.3056151e-07 4.232646e-07 -1970.9732 0 992714 -1970.9732 -1970.9732 -2.9567119e-08 -6.26194e-08 2.5312294e-09 -2.8613186e-08 -1970.9732 0 Loop time of 2.1691 on 1 procs for 837 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 = -1970.97049183 -1970.97319357 -1970.97319357 Force two-norm initial, final = 3.03197 1.29791e-10 Force max component initial, final = 2.67103 5.43104e-11 Final line search alpha, max atom move = 1 5.43104e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6865 | 1.6865 | 1.6865 | 0.0 | 77.75 Neigh | 0.12498 | 0.12498 | 0.12498 | 0.0 | 5.76 Comm | 0.089047 | 0.089047 | 0.089047 | 0.0 | 4.11 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.05 Other | | 0.2673 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992714 -1971.3263 -1971.3263 -2099.3833 1481.2671 -2155.9937 -5623.4234 -1971.3263 0 992800 -1971.3355 -1971.3355 -21.574236 -76.409391 9.1549197 2.531764 -1971.3355 0 992900 -1971.3357 -1971.3357 -13.091647 9.4360758 -55.910785 7.1997686 -1971.3357 0 993000 -1971.3357 -1971.3357 -1.8297094 -0.96776257 1.0616609 -5.5830267 -1971.3357 0 993100 -1971.3357 -1971.3357 -0.20084955 -0.13860442 0.12927815 -0.59322237 -1971.3357 0 993200 -1971.3357 -1971.3357 -0.098351264 0.12140125 -0.37603172 -0.040423318 -1971.3357 0 993300 -1971.3357 -1971.3357 -0.037338723 -0.021924248 0.010974454 -0.10106637 -1971.3357 0 993400 -1971.3357 -1971.3357 -0.0081356493 0.019919184 -0.0035299857 -0.040796146 -1971.3357 0 993500 -1971.3357 -1971.3357 0.00016198073 0.00040481052 0.00092509083 -0.00084395917 -1971.3357 0 993600 -1971.3357 -1971.3357 5.911591e-05 3.3381891e-05 8.4623692e-05 5.9342146e-05 -1971.3357 0 993700 -1971.3357 -1971.3357 6.1625418e-06 1.2564798e-05 7.7226505e-06 -1.7998237e-06 -1971.3357 0 993800 -1971.3357 -1971.3357 -2.4976408e-09 -1.9977113e-08 1.3446306e-08 -9.6211562e-10 -1971.3357 0 993805 -1971.3357 -1971.3357 3.9252775e-08 4.1958973e-08 4.7975217e-08 2.7824136e-08 -1971.3357 0 Loop time of 2.62857 on 1 procs for 1091 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 = -1971.32630595 -1971.33565304 -1971.33565304 Force two-norm initial, final = 5.60099 6.35021e-11 Force max component initial, final = 4.87734 4.16057e-11 Final line search alpha, max atom move = 1 4.16057e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0063 | 2.0063 | 2.0063 | 0.0 | 76.33 Neigh | 0.27424 | 0.27424 | 0.27424 | 0.0 | 10.43 Comm | 0.074271 | 0.074271 | 0.074271 | 0.0 | 2.83 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.05 Other | | 0.2722 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 166 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 : 993805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993805 -1971.8319 -1971.8319 -2876.1712 2230.5951 -3119.6634 -7739.4454 -1971.8319 0 993900 -1971.8503 -1971.8503 -2.9204185 -64.516614 26.17517 29.580188 -1971.8503 0 994000 -1971.8504 -1971.8504 -12.360165 -18.141022 -0.1584608 -18.781012 -1971.8504 0 994100 -1971.8504 -1971.8504 3.1041354 4.6793457 18.284145 -13.651084 -1971.8504 0 994200 -1971.8504 -1971.8504 -0.86456842 -0.025210175 -4.1808719 1.6123768 -1971.8504 0 994300 -1971.8504 -1971.8504 0.34020657 1.0098198 0.098906299 -0.088106413 -1971.8504 0 994400 -1971.8504 -1971.8504 -0.0059852821 0.064481478 -0.092044797 0.0096074732 -1971.8504 0 994450 -1971.8504 -1971.8504 0.014679669 0.0087304225 0.022816326 0.012492259 -1971.8504 0 Loop time of 1.82144 on 1 procs for 645 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 = -1971.83192375 -1971.85037602 -1971.85037602 Force two-norm initial, final = 7.80371 3.43773e-05 Force max component initial, final = 6.71176 1.9784e-05 Final line search alpha, max atom move = 1 1.9784e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3071 | 1.3071 | 1.3071 | 0.0 | 71.76 Neigh | 0.29151 | 0.29151 | 0.29151 | 0.0 | 16.00 Comm | 0.051363 | 0.051363 | 0.051363 | 0.0 | 2.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.04 Other | | 0.1706 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 994450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994450 -1972.4543 -1972.4543 -3528.1654 2890.4059 -4079.3764 -9395.5258 -1972.4543 0 994500 -1972.4809 -1972.4809 357.18524 294.17181 889.98807 -112.60416 -1972.4809 0 994600 -1972.482 -1972.482 107.82437 74.381213 131.0982 117.99371 -1972.482 0 994700 -1972.482 -1972.482 -9.7980813 -21.2719 18.196983 -26.319327 -1972.482 0 994800 -1972.482 -1972.482 -0.1993012 0.073045571 -0.48306726 -0.18788191 -1972.482 0 994900 -1972.482 -1972.482 -0.20184267 -0.096529007 -0.27989376 -0.22910523 -1972.482 0 994917 -1972.482 -1972.482 0.35185175 0.35778374 0.52767498 0.17009652 -1972.482 0 Loop time of 1.41338 on 1 procs for 467 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 = -1972.45433648 -1972.48204572 -1972.48204572 Force two-norm initial, final = 9.60571 0.00060796 Force max component initial, final = 8.14651 0.000457459 Final line search alpha, max atom move = 1 0.000457459 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9501 | 0.9501 | 0.9501 | 0.0 | 67.22 Neigh | 0.27916 | 0.27916 | 0.27916 | 0.0 | 19.75 Comm | 0.04142 | 0.04142 | 0.04142 | 0.0 | 2.93 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.04 Other | | 0.142 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60077 ave 60077 max 60077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60077 Ave neighs/atom = 517.905 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 : 994917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994917 -1973.1373 -1973.1373 -3946.123 3615.1319 -4983.5404 -10469.96 -1973.1373 0 995000 -1973.17 -1973.17 -864.88519 -699.169 -1753.4264 -142.06015 -1973.17 0 995100 -1973.1707 -1973.1707 -5.0567296 -13.971165 -2.2286056 1.0295814 -1973.1707 0 995200 -1973.1707 -1973.1707 4.895466 10.868364 7.5754283 -3.7573939 -1973.1707 0 995300 -1973.1707 -1973.1707 -0.11605426 -0.024098678 -0.11264877 -0.21141532 -1973.1707 0 995400 -1973.1707 -1973.1707 -0.036411041 -0.052560456 -0.06809521 0.011422542 -1973.1707 0 995500 -1973.1707 -1973.1707 0.0043302546 0.016889832 0.016656124 -0.020555192 -1973.1707 0 995600 -1973.1707 -1973.1707 0.0075660066 0.012432502 0.015444246 -0.0051787283 -1973.1707 0 995700 -1973.1707 -1973.1707 -0.000212842 0.00010674535 0.00029174012 -0.0010370115 -1973.1707 0 995792 -1973.1707 -1973.1707 7.4997935e-07 -2.968857e-06 -4.3599518e-06 9.5787469e-06 -1973.1707 0 Loop time of 2.08492 on 1 procs for 875 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 = -1973.13733878 -1973.1707332 -1973.1707332 Force two-norm initial, final = 10.9203 9.50369e-09 Force max component initial, final = 9.07617 8.30407e-09 Final line search alpha, max atom move = 1 8.30407e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6417 | 1.6417 | 1.6417 | 0.0 | 78.74 Neigh | 0.18223 | 0.18223 | 0.18223 | 0.0 | 8.74 Comm | 0.072686 | 0.072686 | 0.072686 | 0.0 | 3.49 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.05 Other | | 0.1871 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60053 ave 60053 max 60053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60053 Ave neighs/atom = 517.698 Neighbor list builds = 158 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 : 995792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995792 -1973.7861 -1973.7861 -3551.1328 4511.8724 -5747.9661 -9417.3046 -1973.7861 0 995800 -1973.8061 -1973.8061 579.1079 1101.8185 508.98107 126.52411 -1973.8061 0 995900 -1973.815 -1973.815 -23.733401 -43.903458 -75.999881 48.703136 -1973.815 0 996000 -1973.8151 -1973.8151 -7.0335891 -11.537314 -18.092742 8.5292884 -1973.8151 0 996100 -1973.8151 -1973.8151 -5.6324812 14.483396 1.4421836 -32.823023 -1973.8151 0 996200 -1973.8151 -1973.8151 0.085032086 0.19880847 -0.1862232 0.24251099 -1973.8151 0 996300 -1973.8151 -1973.8151 -0.0026501978 0.011087506 -0.0005101231 -0.018527976 -1973.8151 0 996400 -1973.8151 -1973.8151 -0.00011199986 -0.00061643599 0.00096947574 -0.00068903932 -1973.8151 0 996500 -1973.8151 -1973.8151 -0.00017431126 0.00098549774 8.5631535e-05 -0.0015940631 -1973.8151 0 996571 -1973.8151 -1973.8151 -1.6441535e-08 -1.4337141e-07 -1.3153969e-07 2.2558649e-07 -1973.8151 0 Loop time of 1.99759 on 1 procs for 779 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 = -1973.78608521 -1973.81513366 -1973.81513366 Force two-norm initial, final = 10.68 4.03968e-10 Force max component initial, final = 8.16174 1.95521e-10 Final line search alpha, max atom move = 1 1.95521e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5089 | 1.5089 | 1.5089 | 0.0 | 75.53 Neigh | 0.20433 | 0.20433 | 0.20433 | 0.0 | 10.23 Comm | 0.092251 | 0.092251 | 0.092251 | 0.0 | 4.62 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.04 Other | | 0.1911 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60061 ave 60061 max 60061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60061 Ave neighs/atom = 517.767 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 : 996571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996571 -1974.2503 -1974.2503 -2491.9757 5384.8281 -6240.3787 -6620.3766 -1974.2503 0 996600 -1974.2642 -1974.2642 99.317303 -57.710347 -63.985065 419.64732 -1974.2642 0 996700 -1974.2654 -1974.2654 3.5717294 72.839759 29.405967 -91.530538 -1974.2654 0 996800 -1974.2654 -1974.2654 -1.3743299 -4.8933978 -2.3894113 3.1598194 -1974.2654 0 996900 -1974.2654 -1974.2654 -0.77504508 -0.98288721 2.2784083 -3.6206563 -1974.2654 0 997000 -1974.2654 -1974.2654 -2.2173156 0.82825706 -3.6392723 -3.8409315 -1974.2654 0 997100 -1974.2654 -1974.2654 -0.45111072 0.022278534 -1.2953697 -0.080241007 -1974.2654 0 997200 -1974.2654 -1974.2654 0.0019420031 3.1393586e-05 -0.0014437414 0.007238357 -1974.2654 0 997300 -1974.2654 -1974.2654 2.5947383e-05 0.00039716677 -0.00035919868 3.9874065e-05 -1974.2654 0 997400 -1974.2654 -1974.2654 -8.7478116e-07 -4.2480979e-07 -1.662249e-06 -5.3728466e-07 -1974.2654 0 997419 -1974.2654 -1974.2654 1.4027511e-07 -1.867441e-07 -4.6692017e-07 1.0744896e-06 -1974.2654 0 Loop time of 1.51371 on 1 procs for 848 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 = -1974.2503216 -1974.26544667 -1974.26544667 Force two-norm initial, final = 9.35927 1.05167e-09 Force max component initial, final = 5.73653 9.31082e-10 Final line search alpha, max atom move = 1 9.31082e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1347 | 1.1347 | 1.1347 | 0.0 | 74.96 Neigh | 0.19142 | 0.19142 | 0.19142 | 0.0 | 12.65 Comm | 0.054123 | 0.054123 | 0.054123 | 0.0 | 3.58 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.06 Other | | 0.1324 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 997419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997419 -1974.3425 -1974.3425 -428.3407 6187.5376 -6285.824 -1186.7357 -1974.3425 0 997500 -1974.3443 -1974.3443 2.7302955 14.515468 -15.827885 9.5033033 -1974.3443 0 997600 -1974.3444 -1974.3444 -1.3421487 -4.2682361 -1.8359623 2.0777523 -1974.3444 0 997700 -1974.3444 -1974.3444 -0.62191347 -0.37269096 -0.71827367 -0.77477578 -1974.3444 0 997800 -1974.3444 -1974.3444 -0.0019854542 -0.0294121 -0.0092012863 0.032657024 -1974.3444 0 997900 -1974.3444 -1974.3444 -4.6145027e-07 1.1399012e-05 -1.0271686e-05 -2.5116771e-06 -1974.3444 0 998000 -1974.3444 -1974.3444 3.9849629e-08 6.1184683e-08 1.5602227e-08 4.2761977e-08 -1974.3444 0 998023 -1974.3444 -1974.3444 2.6250748e-08 1.8908462e-08 1.6396726e-08 4.3447055e-08 -1974.3444 0 Loop time of 1.25363 on 1 procs for 604 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 = -1974.34246397 -1974.34435104 -1974.34435104 Force two-norm initial, final = 7.71825 6.79888e-11 Force max component initial, final = 5.44587 3.76417e-11 Final line search alpha, max atom move = 1 3.76417e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.006 | 1.006 | 1.006 | 0.0 | 80.25 Neigh | 0.08944 | 0.08944 | 0.08944 | 0.0 | 7.13 Comm | 0.040552 | 0.040552 | 0.040552 | 0.0 | 3.23 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.1168 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 998023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998023 -1973.8961 -1973.8961 2530.8156 6584.8302 -5777.2538 6784.8703 -1973.8961 0 998100 -1973.9107 -1973.9107 9.6707757 -12.69849 55.351893 -13.641076 -1973.9107 0 998200 -1973.911 -1973.911 -2.1486139 -0.35588298 -5.704569 -0.38538969 -1973.911 0 998300 -1973.911 -1973.911 -1.66909 8.2346603 -3.9860639 -9.2558665 -1973.911 0 998400 -1973.911 -1973.911 -0.012560496 -1.316202 0.03090899 1.2476115 -1973.911 0 998500 -1973.911 -1973.911 -0.56431164 -0.30320496 -0.75584707 -0.63388289 -1973.911 0 998600 -1973.911 -1973.911 0.22343281 0.22822721 -0.11475387 0.55682508 -1973.911 0 998700 -1973.911 -1973.911 0.080162578 0.077887107 -0.46184419 0.62444482 -1973.911 0 998800 -1973.911 -1973.911 0.014854339 0.060237984 -0.014716167 -0.00095880136 -1973.911 0 998900 -1973.911 -1973.911 2.9072206e-05 -1.7886748e-05 -3.4886968e-06 0.00010859206 -1973.911 0 999000 -1973.911 -1973.911 3.3242019e-08 2.7147858e-08 1.2213836e-07 -4.9560156e-08 -1973.911 0 999010 -1973.911 -1973.911 4.396193e-08 4.4837301e-08 3.5034221e-09 8.3545067e-08 -1973.911 0 Loop time of 2.66727 on 1 procs for 987 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 = -1973.89613943 -1973.91099966 -1973.91099966 Force two-norm initial, final = 9.80081 1.23853e-10 Force max component initial, final = 5.87809 7.23761e-11 Final line search alpha, max atom move = 1 7.23761e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1074 | 2.1074 | 2.1074 | 0.0 | 79.01 Neigh | 0.22478 | 0.22478 | 0.22478 | 0.0 | 8.43 Comm | 0.090271 | 0.090271 | 0.090271 | 0.0 | 3.38 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.04 Other | | 0.2435 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 999010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999010 -1972.8706 -1972.8706 5877.1686 6373.6466 -4739.3827 15997.242 -1972.8706 0 999100 -1972.9423 -1972.9423 -193.6204 93.919227 -554.26616 -120.51426 -1972.9423 0 999200 -1972.9426 -1972.9426 10.638444 8.2323594 6.770042 16.91293 -1972.9426 0 999300 -1972.9426 -1972.9426 -22.477977 -35.685469 -13.112067 -18.636396 -1972.9426 0 999400 -1972.9426 -1972.9426 -2.8587273 -6.9110417 -0.55932027 -1.1058198 -1972.9426 0 999500 -1972.9426 -1972.9426 0.064360625 -0.22702172 1.0787688 -0.65866521 -1972.9426 0 999600 -1972.9426 -1972.9426 0.041287108 0.30739206 -0.15317254 -0.030358202 -1972.9426 0 999700 -1972.9426 -1972.9426 0.077436579 0.12581337 0.072623757 0.03387261 -1972.9426 0 999800 -1972.9426 -1972.9426 7.6950675e-05 0.00011496475 5.8088045e-05 5.7799235e-05 -1972.9426 0 999900 -1972.9426 -1972.9426 -3.2062364e-05 -3.891117e-05 -2.8155205e-05 -2.9120719e-05 -1972.9426 0 1000000 -1972.9426 -1972.9426 1.2146375e-08 7.2745115e-09 1.9992003e-07 -1.7075541e-07 -1972.9426 0 1000073 -1972.9426 -1972.9426 2.8505988e-08 -1.3954486e-08 1.9310673e-08 8.0161776e-08 -1972.9426 0 Loop time of 2.92867 on 1 procs for 1063 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 = -1972.87064685 -1972.94259463 -1972.94259463 Force two-norm initial, final = 16.1563 7.69276e-11 Force max component initial, final = 13.8611 6.94509e-11 Final line search alpha, max atom move = 1 6.94509e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1824 | 2.1824 | 2.1824 | 0.0 | 74.52 Neigh | 0.36661 | 0.36661 | 0.36661 | 0.0 | 12.52 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 3.64 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.04 Other | | 0.2716 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 215 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 : 1000073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000073 -1971.4012 -1971.4012 8796.7019 5431.337 -3459.4922 24418.261 -1971.4012 0 1000100 -1971.5425 -1971.5425 3301.8393 1334.2172 3878.627 4692.6735 -1971.5425 0 1000200 -1971.5552 -1971.5552 12.263328 -53.752015 111.36089 -20.818893 -1971.5552 0 1000300 -1971.5554 -1971.5554 -17.865539 34.732725 -71.952567 -16.376777 -1971.5554 0 1000400 -1971.5554 -1971.5554 -0.8228097 -10.944511 5.6231114 2.8529703 -1971.5554 0 1000500 -1971.5554 -1971.5554 -17.356237 -28.559794 -11.340294 -12.168624 -1971.5554 0 1000600 -1971.5554 -1971.5554 -1.1436814 1.6249302 -2.8349957 -2.2209785 -1971.5554 0 1000700 -1971.5554 -1971.5554 -0.18357894 0.28914214 0.1058946 -0.94577356 -1971.5554 0 1000800 -1971.5554 -1971.5554 0.43987953 -0.094896295 0.79952831 0.61500657 -1971.5554 0 1000900 -1971.5554 -1971.5554 -0.28387305 -0.45219916 0.085632356 -0.48505235 -1971.5554 0 1001000 -1971.5554 -1971.5554 0.0179083 0.099713478 0.089708207 -0.13569679 -1971.5554 0 1001100 -1971.5554 -1971.5554 0.12006241 0.15791156 0.13444822 0.067827442 -1971.5554 0 1001200 -1971.5554 -1971.5554 0.001159759 0.0082312407 -0.0042205125 -0.00053145123 -1971.5554 0 1001300 -1971.5554 -1971.5554 0.00013187314 0.00021117182 3.7933585e-05 0.000146514 -1971.5554 0 1001330 -1971.5554 -1971.5554 5.5208587e-07 2.0328912e-06 6.8562935e-07 -1.062263e-06 -1971.5554 0 Loop time of 3.9855 on 1 procs for 1257 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 = -1971.40120497 -1971.5553864 -1971.5553864 Force two-norm initial, final = 22.9691 7.03174e-09 Force max component initial, final = 21.1642 1.76281e-09 Final line search alpha, max atom move = 1 1.76281e-09 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8955 | 2.8955 | 2.8955 | 0.0 | 72.65 Neigh | 0.53476 | 0.53476 | 0.53476 | 0.0 | 13.42 Comm | 0.1637 | 0.1637 | 0.1637 | 0.0 | 4.11 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.04 Other | | 0.3897 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1001330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001330 -1969.7185 -1969.7185 10521.517 3949.5595 -2295.5393 29910.529 -1969.7185 0 1001400 -1969.9338 -1969.9338 1223.2745 2184.8292 -27.243735 1512.238 -1969.9338 0 1001500 -1969.938 -1969.938 1.1818666 17.698722 5.411317 -19.564439 -1969.938 0 1001600 -1969.9381 -1969.9381 -93.583738 -160.0556 -68.153339 -52.542279 -1969.9381 0 1001700 -1969.9381 -1969.9381 1.4607346 2.2136553 1.4240641 0.74448444 -1969.9381 0 1001800 -1969.9381 -1969.9381 1.8173974 2.7287197 1.2275578 1.4959149 -1969.9381 0 1001900 -1969.9381 -1969.9381 -0.034083213 1.150049 -1.4965653 0.24426658 -1969.9381 0 1002000 -1969.9381 -1969.9381 0.032169804 -0.13348284 0.021631374 0.20836087 -1969.9381 0 1002100 -1969.9381 -1969.9381 0.04671263 -0.018666266 -0.030931244 0.1897354 -1969.9381 0 1002200 -1969.9381 -1969.9381 0.08606048 -0.044627958 0.10407532 0.19873408 -1969.9381 0 1002300 -1969.9381 -1969.9381 0.14695271 0.12271571 0.078996504 0.23914591 -1969.9381 0 1002400 -1969.9381 -1969.9381 -0.0016072463 0.014523768 -0.017425425 -0.0019200817 -1969.9381 0 1002500 -1969.9381 -1969.9381 1.0035845e-05 0.0038784917 -0.00078961276 -0.0030587715 -1969.9381 0 1002600 -1969.9381 -1969.9381 0.00014219733 0.00031458636 -0.00014665347 0.00025865911 -1969.9381 0 1002700 -1969.9381 -1969.9381 -1.0019235e-06 -8.9858127e-07 -7.2569489e-07 -1.3814943e-06 -1969.9381 0 1002736 -1969.9381 -1969.9381 -2.1477436e-07 1.4991206e-06 -8.0035984e-09 -2.1354401e-06 -1969.9381 0 Loop time of 3.20698 on 1 procs for 1406 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 = -1969.71852519 -1969.93808158 -1969.93808158 Force two-norm initial, final = 27.5552 2.27845e-09 Force max component initial, final = 25.9366 1.8515e-09 Final line search alpha, max atom move = 1 1.8515e-09 Iterations, force evaluations = 1406 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4644 | 2.4644 | 2.4644 | 0.0 | 76.85 Neigh | 0.34293 | 0.34293 | 0.34293 | 0.0 | 10.69 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 3.72 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.01 Modify | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 0.05 Other | | 0.2783 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 217 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 : 1002736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002736 -1968.021 -1968.021 11071.893 2469.2676 -1384.0662 32130.477 -1968.021 0 1002800 -1968.2612 -1968.2612 164.95634 55.337486 247.58892 191.9426 -1968.2612 0 1002900 -1968.2658 -1968.2658 80.399882 -180.71686 225.85415 196.06235 -1968.2658 0 1003000 -1968.2659 -1968.2659 -6.1899381 -3.2156239 -9.5204327 -5.8337577 -1968.2659 0 1003100 -1968.2659 -1968.2659 4.6633953 10.967748 -5.8444107 8.8668483 -1968.2659 0 1003200 -1968.266 -1968.266 8.885862 -0.68876102 17.711108 9.6352388 -1968.266 0 1003300 -1968.266 -1968.266 -0.68272967 -1.4517111 -2.9550762 2.3585983 -1968.266 0 1003400 -1968.266 -1968.266 0.048991485 0.072915187 -0.11907575 0.19313501 -1968.266 0 1003415 -1968.266 -1968.266 -0.024377432 -0.03731047 -0.022719703 -0.013102122 -1968.266 0 Loop time of 1.65221 on 1 procs for 679 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 = -1968.02098813 -1968.26595153 -1968.26595153 Force two-norm initial, final = 29.3739 5.95286e-05 Force max component initial, final = 27.8776 3.23961e-05 Final line search alpha, max atom move = 1 3.23961e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 68.19 Neigh | 0.34397 | 0.34397 | 0.34397 | 0.0 | 20.82 Comm | 0.067904 | 0.067904 | 0.067904 | 0.0 | 4.11 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.05 Other | | 0.1126 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 1003415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003415 -1966.4277 -1966.4277 10607.253 900.52411 -775.13135 31696.365 -1966.4277 0 1003500 -1966.6594 -1966.6594 1270.5475 844.56622 1851.0305 1116.0456 -1966.6594 0 1003600 -1966.6617 -1966.6617 3.972372 11.710487 6.5499859 -6.3433568 -1966.6617 0 1003700 -1966.6618 -1966.6618 52.883973 -76.446612 86.308034 148.7905 -1966.6618 0 1003800 -1966.6618 -1966.6618 1.8442338 2.7480864 4.0819214 -1.2973066 -1966.6618 0 1003900 -1966.6618 -1966.6618 1.1363058 1.3268657 1.0142816 1.0677702 -1966.6618 0 1004000 -1966.6618 -1966.6618 0.56857433 0.15629674 0.6272813 0.92214494 -1966.6618 0 1004100 -1966.6618 -1966.6618 -0.018364192 -0.0088047056 -0.025490187 -0.020797684 -1966.6618 0 1004200 -1966.6618 -1966.6618 -3.0950733e-07 5.6549118e-06 -3.6010435e-06 -2.9823903e-06 -1966.6618 0 1004281 -1966.6618 -1966.6618 -1.1298853e-07 -6.7664987e-08 -5.6646101e-08 -2.1465449e-07 -1966.6618 0 Loop time of 2.60294 on 1 procs for 866 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 = -1966.42772199 -1966.66179 -1966.66179 Force two-norm initial, final = 28.877 2.22065e-10 Force max component initial, final = 27.5184 1.86348e-10 Final line search alpha, max atom move = 1 1.86348e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8741 | 1.8741 | 1.8741 | 0.0 | 72.00 Neigh | 0.35914 | 0.35914 | 0.35914 | 0.0 | 13.80 Comm | 0.096703 | 0.096703 | 0.096703 | 0.0 | 3.72 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0049174 | 0.0049174 | 0.0049174 | 0.0 | 0.19 Other | | 0.2678 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 250 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 : 1004281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004281 -1964.9896 -1964.9896 9847.0992 71.444623 -364.80087 29834.654 -1964.9896 0 1004300 -1965.1699 -1965.1699 -1571.7097 -2206.6892 1471.1624 -3979.6023 -1965.1699 0 1004400 -1965.1937 -1965.1937 85.968457 16.615952 -64.827272 306.11669 -1965.1937 0 1004500 -1965.194 -1965.194 28.39595 28.227738 20.977342 35.98277 -1965.194 0 1004600 -1965.1941 -1965.1941 -3.1249804 -3.1497099 -4.5881589 -1.6370724 -1965.1941 0 1004700 -1965.1941 -1965.1941 -39.97235 -36.950889 -51.018074 -31.948088 -1965.1941 0 1004800 -1965.1941 -1965.1941 -0.015915487 -0.01471322 -0.022986957 -0.010046284 -1965.1941 0 1004900 -1965.1941 -1965.1941 -0.0007930407 -0.00031171079 0.00097730628 -0.0030447176 -1965.1941 0 1005000 -1965.1941 -1965.1941 7.175312e-06 0.00011925553 -0.00014853184 5.0802245e-05 -1965.1941 0 1005100 -1965.1941 -1965.1941 -2.0390753e-09 8.3201427e-09 2.7732558e-07 -2.9176295e-07 -1965.1941 0 1005169 -1965.1941 -1965.1941 1.1028951e-08 1.1820981e-08 1.5017908e-08 6.2479631e-09 -1965.1941 0 Loop time of 2.13651 on 1 procs for 888 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 = -1964.98959325 -1965.19406345 -1965.19406345 Force two-norm initial, final = 27.1375 3.52244e-11 Force max component initial, final = 25.9184 1.30537e-11 Final line search alpha, max atom move = 1 1.30537e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4875 | 1.4875 | 1.4875 | 0.0 | 69.62 Neigh | 0.34226 | 0.34226 | 0.34226 | 0.0 | 16.02 Comm | 0.083864 | 0.083864 | 0.083864 | 0.0 | 3.93 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.05 Other | | 0.2216 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 1005169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005169 -1963.7279 -1963.7279 8807.9743 -493.50693 -136.33827 27053.768 -1963.7279 0 1005200 -1963.8835 -1963.8835 4.100578 -279.91916 166.85501 125.36588 -1963.8835 0 1005300 -1963.895 -1963.895 -42.46038 -34.726139 -62.564371 -30.090629 -1963.895 0 1005400 -1963.8952 -1963.8952 7.9403924 -6.6895501 51.758405 -21.247678 -1963.8952 0 1005500 -1963.8952 -1963.8952 -4.0265141 -0.87170575 -6.6142832 -4.5935533 -1963.8952 0 1005600 -1963.8952 -1963.8952 5.7301651 7.3923609 2.5446235 7.2535108 -1963.8952 0 1005700 -1963.8952 -1963.8952 -2.6629954 -1.2703523 -5.3230891 -1.3955448 -1963.8952 0 1005800 -1963.8952 -1963.8952 -0.0548993 -0.22951245 0.048720573 0.016093978 -1963.8952 0 1005900 -1963.8952 -1963.8952 -0.0023822618 -0.0014338484 -0.0011575102 -0.0045554267 -1963.8952 0 1006000 -1963.8952 -1963.8952 -9.5091287e-06 -4.8284996e-05 -8.8924294e-05 0.0001086819 -1963.8952 0 1006100 -1963.8952 -1963.8952 4.2635685e-07 2.3746454e-07 4.3800637e-07 6.0359964e-07 -1963.8952 0 1006140 -1963.8952 -1963.8952 -2.889358e-08 1.6898608e-10 -6.267637e-08 -2.4173356e-08 -1963.8952 0 Loop time of 2.29061 on 1 procs for 971 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 = -1963.72791072 -1963.89524569 -1963.89524569 Force two-norm initial, final = 24.5856 7.64486e-11 Force max component initial, final = 23.5169 5.45103e-11 Final line search alpha, max atom move = 1 5.45103e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7224 | 1.7224 | 1.7224 | 0.0 | 75.20 Neigh | 0.3029 | 0.3029 | 0.3029 | 0.0 | 13.22 Comm | 0.069464 | 0.069464 | 0.069464 | 0.0 | 3.03 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0030537 | 0.0030537 | 0.0030537 | 0.0 | 0.13 Other | | 0.1925 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 1006140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006140 -1963.8461 -1963.8461 297.57935 70.769925 -109.94368 931.9118 -1963.8461 0 1006200 -1963.8463 -1963.8463 -9.7518761 -7.1629573 -12.244217 -9.8484538 -1963.8463 0 1006300 -1963.8463 -1963.8463 4.0560778 4.374215 3.0223627 4.7716556 -1963.8463 0 1006400 -1963.8463 -1963.8463 -2.5631329 -1.6563276 -2.041981 -3.99109 -1963.8463 0 1006500 -1963.8463 -1963.8463 0.72969599 1.188794 0.085081305 0.9152127 -1963.8463 0 1006554 -1963.8463 -1963.8463 0.17374364 0.22820101 0.15378639 0.13924351 -1963.8463 0 Loop time of 0.938356 on 1 procs for 414 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 = -1963.84611988 -1963.84634698 -1963.84634698 Force two-norm initial, final = 0.853949 0.00026879 Force max component initial, final = 0.810544 0.000198485 Final line search alpha, max atom move = 1 0.000198485 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72263 | 0.72263 | 0.72263 | 0.0 | 77.01 Neigh | 0.086021 | 0.086021 | 0.086021 | 0.0 | 9.17 Comm | 0.028499 | 0.028499 | 0.028499 | 0.0 | 3.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.05 Other | | 0.1006 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 1006554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006554 -1962.5976 -1962.5976 7636.2641 -840.22882 -45.703235 23794.724 -1962.5976 0 1006600 -1962.7203 -1962.7203 -52.972671 -216.82153 -301.40501 359.30853 -1962.7203 0 1006700 -1962.7268 -1962.7268 0.7344721 -139.56725 -306.05346 447.82413 -1962.7268 0 1006800 -1962.7268 -1962.7268 -11.418817 8.4260046 -22.31008 -20.372377 -1962.7268 0 1006900 -1962.7268 -1962.7268 18.402023 -14.95278 22.231006 47.927843 -1962.7268 0 1007000 -1962.7268 -1962.7268 1.8183704 1.0089944 1.2073637 3.2387532 -1962.7268 0 1007100 -1962.7268 -1962.7268 0.12812047 -0.34801789 0.031626245 0.70075306 -1962.7268 0 1007200 -1962.7268 -1962.7268 0.49806982 0.27220855 0.21506251 1.0069384 -1962.7268 0 1007300 -1962.7268 -1962.7268 -0.43243759 -0.15076995 -1.1128141 -0.03372868 -1962.7268 0 1007399 -1962.7268 -1962.7268 0.0056956953 0.0137557 -0.034527417 0.037858803 -1962.7268 0 Loop time of 1.87189 on 1 procs for 845 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 = -1962.59764009 -1962.72684697 -1962.72684697 Force two-norm initial, final = 21.6142 4.67545e-05 Force max component initial, final = 20.6963 3.29288e-05 Final line search alpha, max atom move = 1 3.29288e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 67.51 Neigh | 0.31537 | 0.31537 | 0.31537 | 0.0 | 16.85 Comm | 0.082039 | 0.082039 | 0.082039 | 0.0 | 4.38 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.05 Other | | 0.2097 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 263 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 : 1007399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007399 -1961.6883 -1961.6883 6405.6549 -1084.8036 73.028681 20228.74 -1961.6883 0 1007400 -1961.6938 -1961.6938 -4323.8851 -5023.4142 -4613.7072 -3334.534 -1961.6938 0 1007500 -1961.7825 -1961.7825 -214.33905 157.30539 123.55352 -923.87606 -1961.7825 0 1007600 -1961.7828 -1961.7828 -2.8949498 -2.7014848 3.4168485 -9.400213 -1961.7828 0 1007700 -1961.7828 -1961.7828 8.8585049 -5.8112923 3.9588142 28.427993 -1961.7828 0 1007800 -1961.7828 -1961.7828 0.67524297 -1.2804483 1.551007 1.7551702 -1961.7828 0 1007900 -1961.7828 -1961.7828 0.033160334 0.044980906 -0.034982207 0.089482304 -1961.7828 0 1008000 -1961.7828 -1961.7828 0.12334826 0.010119888 0.32818546 0.031739418 -1961.7828 0 1008100 -1961.7828 -1961.7828 0.0038719945 0.0044961502 0.00048098298 0.0066388501 -1961.7828 0 1008200 -1961.7828 -1961.7828 1.9570153e-05 -1.9269946e-05 4.0040738e-06 7.3976332e-05 -1961.7828 0 1008209 -1961.7828 -1961.7828 -1.9140416e-05 -1.7515143e-05 -3.7485847e-05 -2.4202567e-06 -1961.7828 0 Loop time of 1.77797 on 1 procs for 810 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 = -1961.68828269 -1961.78283192 -1961.78283192 Force two-norm initial, final = 18.3835 5.37998e-08 Force max component initial, final = 17.6037 3.26344e-08 Final line search alpha, max atom move = 1 3.26344e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2733 | 1.2733 | 1.2733 | 0.0 | 71.62 Neigh | 0.25094 | 0.25094 | 0.25094 | 0.0 | 14.11 Comm | 0.061505 | 0.061505 | 0.061505 | 0.0 | 3.46 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.05 Other | | 0.1911 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 206 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 : 1008209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008209 -1960.9401 -1960.9401 5242.1212 -1091.326 54.859191 16762.83 -1960.9401 0 1008300 -1961.0054 -1961.0054 -118.57963 41.420892 -241.76443 -155.39535 -1961.0054 0 1008400 -1961.0057 -1961.0057 -4.0962502 -0.45187819 -1.578956 -10.257916 -1961.0057 0 1008500 -1961.0057 -1961.0057 5.1956299 1.4485147 10.686685 3.4516899 -1961.0057 0 1008600 -1961.0057 -1961.0057 -3.3916097 -4.0631153 -6.0431892 -0.06852463 -1961.0057 0 1008700 -1961.0057 -1961.0057 -1.0213984 -1.7094124 0.20644678 -1.5612296 -1961.0057 0 1008800 -1961.0057 -1961.0057 -0.50846342 2.0485821 -1.0601728 -2.5137996 -1961.0057 0 1008900 -1961.0057 -1961.0057 0.50139209 0.97214671 0.30771691 0.22431263 -1961.0057 0 1009000 -1961.0057 -1961.0057 -0.0020688113 -0.00076039936 -0.0027997592 -0.0026462753 -1961.0057 0 1009100 -1961.0057 -1961.0057 -0.00012998819 6.4261973e-05 -0.00036711558 -8.7110953e-05 -1961.0057 0 1009200 -1961.0057 -1961.0057 -1.3656348e-06 -1.7211029e-06 -2.5610718e-07 -2.1196942e-06 -1961.0057 0 1009280 -1961.0057 -1961.0057 -2.850507e-08 -5.9642196e-08 2.7729116e-08 -5.360213e-08 -1961.0057 0 Loop time of 2.73729 on 1 procs for 1071 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 = -1960.94006624 -1961.00569292 -1961.00569292 Force two-norm initial, final = 15.2366 7.70287e-11 Force max component initial, final = 14.5941 5.19477e-11 Final line search alpha, max atom move = 1 5.19477e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0242 | 2.0242 | 2.0242 | 0.0 | 73.95 Neigh | 0.35859 | 0.35859 | 0.35859 | 0.0 | 13.10 Comm | 0.077862 | 0.077862 | 0.077862 | 0.0 | 2.84 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.05 Other | | 0.2751 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1009280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009280 -1960.3449 -1960.3449 4063.1435 -1159.4915 9.6971258 13339.225 -1960.3449 0 1009300 -1960.3822 -1960.3822 -308.81894 382.14015 -702.40283 -606.19414 -1960.3822 0 1009400 -1960.387 -1960.387 -157.09868 -204.76859 -93.528541 -172.9989 -1960.387 0 1009500 -1960.3871 -1960.3871 8.5974497 1.1047568 8.5691747 16.118418 -1960.3871 0 1009600 -1960.3871 -1960.3871 -8.6678566 -12.271235 -5.5354655 -8.1968693 -1960.3871 0 1009700 -1960.3871 -1960.3871 -0.32782996 1.0575124 -0.53893722 -1.5020651 -1960.3871 0 1009800 -1960.3871 -1960.3871 -0.26917513 -0.32613193 -0.44891463 -0.032478837 -1960.3871 0 1009900 -1960.3871 -1960.3871 0.41330303 0.52909464 0.53254588 0.17826858 -1960.3871 0 1010000 -1960.3871 -1960.3871 -0.0021737309 0.034192525 -0.035642381 -0.0050713366 -1960.3871 0 1010100 -1960.3871 -1960.3871 -0.00052781435 -0.00068833721 -0.00083446596 -6.0639882e-05 -1960.3871 0 1010200 -1960.3871 -1960.3871 -3.3421443e-06 7.760815e-06 5.2368172e-05 -7.015542e-05 -1960.3871 0 1010300 -1960.3871 -1960.3871 4.6732607e-09 1.648032e-07 -6.335054e-08 -8.7432879e-08 -1960.3871 0 1010325 -1960.3871 -1960.3871 3.2881741e-08 -1.4741235e-07 -2.565338e-08 2.7171095e-07 -1960.3871 0 Loop time of 2.48231 on 1 procs for 1045 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 = -1960.34490379 -1960.38714882 -1960.38714882 Force two-norm initial, final = 12.1416 2.7463e-10 Force max component initial, final = 11.6179 2.36649e-10 Final line search alpha, max atom move = 1 2.36649e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9087 | 1.9087 | 1.9087 | 0.0 | 76.89 Neigh | 0.22553 | 0.22553 | 0.22553 | 0.0 | 9.09 Comm | 0.071985 | 0.071985 | 0.071985 | 0.0 | 2.90 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.05 Other | | 0.2747 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 194 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 : 1010325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010325 -1959.8933 -1959.8933 3131.7347 -807.03562 46.45491 10155.785 -1959.8933 0 1010400 -1959.9175 -1959.9175 242.65933 78.934845 383.1202 265.92295 -1959.9175 0 1010500 -1959.918 -1959.918 -3.1655684 -9.7518045 39.380167 -39.125068 -1959.918 0 1010600 -1959.918 -1959.918 9.0989552 -7.6896553 -10.201188 45.187709 -1959.918 0 1010700 -1959.918 -1959.918 0.39517076 0.39935539 1.5589326 -0.77277569 -1959.918 0 1010800 -1959.918 -1959.918 -0.6084942 -1.8781858 0.25029157 -0.19758839 -1959.918 0 1010900 -1959.918 -1959.918 0.64191441 1.1920166 0.048744208 0.68498245 -1959.918 0 1011000 -1959.918 -1959.918 0.025896861 -0.11858765 0.068046055 0.12823218 -1959.918 0 1011100 -1959.918 -1959.918 -0.015058497 -0.00096629801 -0.023999357 -0.020209835 -1959.918 0 1011200 -1959.918 -1959.918 -2.5151785e-05 -7.3770627e-05 -0.00014520594 0.00014352121 -1959.918 0 1011282 -1959.918 -1959.918 -1.4370472e-06 -1.6410338e-06 -1.9900167e-06 -6.8009096e-07 -1959.918 0 Loop time of 2.12049 on 1 procs for 957 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 = -1959.89325144 -1959.91799812 -1959.91799812 Force two-norm initial, final = 9.23429 2.76821e-09 Force max component initial, final = 8.84796 1.73413e-09 Final line search alpha, max atom move = 1 1.73413e-09 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6872 | 1.6872 | 1.6872 | 0.0 | 79.57 Neigh | 0.19803 | 0.19803 | 0.19803 | 0.0 | 9.34 Comm | 0.06486 | 0.06486 | 0.06486 | 0.0 | 3.06 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.05 Other | | 0.1691 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 1011282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011282 -1959.5791 -1959.5791 2107.9883 -646.03785 58.073012 6911.9297 -1959.5791 0 1011300 -1959.5894 -1959.5894 -234.17538 -91.98335 1021.977 -1632.5198 -1959.5894 0 1011400 -1959.591 -1959.591 17.81711 16.5084 15.564329 21.3786 -1959.591 0 1011500 -1959.5911 -1959.5911 -1.5328656 -3.2067343 -1.1793537 -0.21250885 -1959.5911 0 1011600 -1959.5911 -1959.5911 -0.097552123 -0.68902977 -2.5025519 2.8989253 -1959.5911 0 1011700 -1959.5911 -1959.5911 -0.21025014 -0.36798851 -0.15267909 -0.11008281 -1959.5911 0 1011800 -1959.5911 -1959.5911 -0.54461544 -0.79066868 0.7799563 -1.6231339 -1959.5911 0 1011900 -1959.5911 -1959.5911 0.085181565 0.38198227 -0.0232195 -0.10321808 -1959.5911 0 1012000 -1959.5911 -1959.5911 0.015189021 0.061291152 -0.061345861 0.045621773 -1959.5911 0 1012100 -1959.5911 -1959.5911 -0.0044769339 0.0019349843 0.0091695927 -0.024535379 -1959.5911 0 1012200 -1959.5911 -1959.5911 -7.5446934e-05 -0.00058461178 0.00037221753 -1.3946549e-05 -1959.5911 0 1012300 -1959.5911 -1959.5911 -4.0377761e-05 2.6775405e-05 -0.00039189546 0.00024398677 -1959.5911 0 1012353 -1959.5911 -1959.5911 8.5487525e-07 -1.2134218e-05 -1.611348e-05 3.0812324e-05 -1959.5911 0 Loop time of 3.16608 on 1 procs for 1071 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 = -1959.57911157 -1959.59107247 -1959.59107247 Force two-norm initial, final = 6.29871 4.30032e-08 Force max component initial, final = 6.02329 2.68511e-08 Final line search alpha, max atom move = 1 2.68511e-08 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5008 | 2.5008 | 2.5008 | 0.0 | 78.99 Neigh | 0.25187 | 0.25187 | 0.25187 | 0.0 | 7.96 Comm | 0.18133 | 0.18133 | 0.18133 | 0.0 | 5.73 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.04 Other | | 0.2306 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 1012353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012353 -1959.3988 -1959.3988 1182.846 -429.59087 16.4415 3961.6874 -1959.3988 0 1012400 -1959.4026 -1959.4026 -174.14903 250.00085 -700.62989 -71.818043 -1959.4026 0 1012500 -1959.4028 -1959.4028 -14.492382 -28.698949 39.904849 -54.683046 -1959.4028 0 1012600 -1959.4028 -1959.4028 -0.27077431 -0.11945646 -0.35924278 -0.3336237 -1959.4028 0 1012700 -1959.4028 -1959.4028 -0.98147341 -1.5444251 -0.63831884 -0.76167626 -1959.4028 0 1012800 -1959.4028 -1959.4028 0.037971208 0.042069854 0.058471349 0.013372421 -1959.4028 0 1012900 -1959.4028 -1959.4028 0.018359668 0.068064717 -0.11068793 0.097702216 -1959.4028 0 1013000 -1959.4028 -1959.4028 5.3177876e-05 -0.00030052637 -0.00039576387 0.00085582387 -1959.4028 0 1013100 -1959.4028 -1959.4028 2.508891e-05 3.1400356e-05 2.3771863e-05 2.0094512e-05 -1959.4028 0 1013147 -1959.4028 -1959.4028 6.6035363e-08 4.4535608e-08 1.271664e-07 2.6404076e-08 -1959.4028 0 Loop time of 2.32595 on 1 procs for 794 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 = -1959.39882967 -1959.40282305 -1959.40282305 Force two-norm initial, final = 3.61514 2.03082e-10 Force max component initial, final = 3.45293 1.10845e-10 Final line search alpha, max atom move = 1 1.10845e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7752 | 1.7752 | 1.7752 | 0.0 | 76.32 Neigh | 0.23115 | 0.23115 | 0.23115 | 0.0 | 9.94 Comm | 0.089429 | 0.089429 | 0.089429 | 0.0 | 3.84 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.05 Other | | 0.2287 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 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 : 1013147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013147 -1959.3479 -1959.3479 426.95835 55.928589 17.362131 1207.5843 -1959.3479 0 1013200 -1959.3483 -1959.3483 -18.84818 -110.66633 76.792892 -22.671102 -1959.3483 0 1013300 -1959.3483 -1959.3483 1.5281409 -0.91256124 1.9290774 3.5679066 -1959.3483 0 1013400 -1959.3483 -1959.3483 -0.12865765 1.2052805 -0.66888379 -0.92236964 -1959.3483 0 1013500 -1959.3483 -1959.3483 -0.13004572 1.2110442 -1.1482688 -0.4529126 -1959.3483 0 1013600 -1959.3483 -1959.3483 -0.005521693 -0.0064151452 -0.0063050182 -0.0038449155 -1959.3483 0 1013641 -1959.3483 -1959.3483 -1.6629206e-05 2.4311373e-05 -0.00012210889 4.7909901e-05 -1959.3483 0 Loop time of 1.08962 on 1 procs for 494 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 = -1959.34791398 -1959.34826762 -1959.34826762 Force two-norm initial, final = 1.09303 2.46008e-07 Force max component initial, final = 1.05261 1.06441e-07 Final line search alpha, max atom move = 1 1.06441e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81017 | 0.81017 | 0.81017 | 0.0 | 74.35 Neigh | 0.11431 | 0.11431 | 0.11431 | 0.0 | 10.49 Comm | 0.062427 | 0.062427 | 0.062427 | 0.0 | 5.73 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.05 Other | | 0.102 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 100 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 : 1013641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013641 -1959.4262 -1959.4262 -614.78884 66.00244 -181.05883 -1729.3101 -1959.4262 0 1013700 -1959.4269 -1959.4269 -124.86595 -182.42247 -71.922027 -120.25337 -1959.4269 0 1013800 -1959.4269 -1959.4269 3.4909416 0.61236779 4.9732533 4.8872036 -1959.4269 0 1013900 -1959.4269 -1959.4269 -0.075021239 -0.95806745 -3.4200436 4.1530474 -1959.4269 0 1014000 -1959.4269 -1959.4269 0.31425026 0.58090638 1.6465372 -1.2846928 -1959.4269 0 1014100 -1959.4269 -1959.4269 0.030848703 0.035035984 0.10748037 -0.049970249 -1959.4269 0 1014200 -1959.4269 -1959.4269 0.0028510981 0.0016217181 -0.001830199 0.0087617751 -1959.4269 0 1014300 -1959.4269 -1959.4269 9.2659432e-06 2.4894388e-05 4.5886185e-06 -1.6851771e-06 -1959.4269 0 1014400 -1959.4269 -1959.4269 -9.1944249e-07 3.038663e-06 2.9195309e-06 -8.7165213e-06 -1959.4269 0 1014433 -1959.4269 -1959.4269 -2.7735172e-08 -6.3867303e-08 2.9729682e-08 -4.9067895e-08 -1959.4269 0 Loop time of 1.66745 on 1 procs for 792 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.42616398 -1959.42690218 -1959.42690218 Force two-norm initial, final = 1.57241 1.30199e-10 Force max component initial, final = 1.50743 5.567e-11 Final line search alpha, max atom move = 1 5.567e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2769 | 1.2769 | 1.2769 | 0.0 | 76.58 Neigh | 0.094521 | 0.094521 | 0.094521 | 0.0 | 5.67 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 6.09 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.06 Other | | 0.1934 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 1014433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014433 -1959.6346 -1959.6346 -1327.716 426.11272 -74.750387 -4334.5102 -1959.6346 0 1014500 -1959.6395 -1959.6395 44.832608 64.050651 50.258811 20.188361 -1959.6395 0 1014600 -1959.6396 -1959.6396 -7.2418637 -50.655953 -13.38094 42.311302 -1959.6396 0 1014700 -1959.6396 -1959.6396 -4.8381706 -5.9098784 -7.7477063 -0.85692728 -1959.6396 0 1014800 -1959.6396 -1959.6396 2.2527991 2.2357719 1.8920668 2.6305585 -1959.6396 0 1014900 -1959.6396 -1959.6396 -0.017318431 -0.16936487 0.12338304 -0.0059734661 -1959.6396 0 1015000 -1959.6396 -1959.6396 0.014839794 -0.0076924901 0.0099470391 0.042264832 -1959.6396 0 1015100 -1959.6396 -1959.6396 -9.0653281e-06 0.0010098273 -0.001948165 0.00091114164 -1959.6396 0 1015200 -1959.6396 -1959.6396 1.0604855e-07 1.7720643e-07 1.366023e-07 4.3369245e-09 -1959.6396 0 1015210 -1959.6396 -1959.6396 -1.7582824e-07 -7.1042421e-07 -6.9549346e-08 2.5248883e-07 -1959.6396 0 Loop time of 2.30965 on 1 procs for 777 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 = -1959.63458388 -1959.63959381 -1959.63959381 Force two-norm initial, final = 3.95008 7.23783e-10 Force max component initial, final = 3.77818 6.19168e-10 Final line search alpha, max atom move = 1 6.19168e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6955 | 1.6955 | 1.6955 | 0.0 | 73.41 Neigh | 0.32641 | 0.32641 | 0.32641 | 0.0 | 14.13 Comm | 0.11188 | 0.11188 | 0.11188 | 0.0 | 4.84 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.04 Other | | 0.1748 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 Neighbor list builds = 156 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 : 1015210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015210 -1959.9785 -1959.9785 -2183.4027 535.42647 -70.815752 -7014.8189 -1959.9785 0 1015300 -1959.9917 -1959.9917 58.922621 -93.942603 157.81598 112.89448 -1959.9917 0 1015400 -1959.9918 -1959.9918 1.1746334 0.86784209 1.2739066 1.3821514 -1959.9918 0 1015500 -1959.9918 -1959.9918 10.164222 5.8276052 21.249267 3.4157952 -1959.9918 0 1015600 -1959.9918 -1959.9918 -0.22554365 0.6523868 0.022080765 -1.3510985 -1959.9918 0 1015700 -1959.9918 -1959.9918 -0.03998147 -0.044763705 -0.024976048 -0.050204656 -1959.9918 0 1015800 -1959.9918 -1959.9918 -0.00023112485 -0.00041103574 0.00091755942 -0.0011998982 -1959.9918 0 1015900 -1959.9918 -1959.9918 -6.8936258e-05 0.00025243245 -0.00068224636 0.00022300513 -1959.9918 0 1015910 -1959.9918 -1959.9918 -1.8255847e-05 -2.6966789e-05 -7.0355915e-06 -2.0765161e-05 -1959.9918 0 Loop time of 1.89328 on 1 procs for 700 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 = -1959.97850842 -1959.99183036 -1959.99183036 Force two-norm initial, final = 6.38021 4.26531e-08 Force max component initial, final = 6.1138 2.34985e-08 Final line search alpha, max atom move = 1 2.34985e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3641 | 1.3641 | 1.3641 | 0.0 | 72.05 Neigh | 0.32759 | 0.32759 | 0.32759 | 0.0 | 17.30 Comm | 0.079348 | 0.079348 | 0.079348 | 0.0 | 4.19 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.04 Other | | 0.1213 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 1015910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015910 -1960.4616 -1960.4616 -2997.9547 760.4169 -18.459676 -9735.8213 -1960.4616 0 1016000 -1960.4871 -1960.4871 78.256496 259.9655 -222.18752 196.99151 -1960.4871 0 1016100 -1960.4874 -1960.4874 -9.948179 -22.140335 10.204437 -17.90864 -1960.4874 0 1016200 -1960.4874 -1960.4874 -11.690213 -11.528369 -8.9653598 -14.57691 -1960.4874 0 1016300 -1960.4874 -1960.4874 0.4319923 0.73383354 -0.98133643 1.5434798 -1960.4874 0 1016400 -1960.4874 -1960.4874 0.0031734945 -6.441527e-05 0.0071615487 0.0024233501 -1960.4874 0 1016500 -1960.4874 -1960.4874 0.0026053529 0.0074966412 0.0010560523 -0.00073663471 -1960.4874 0 1016600 -1960.4874 -1960.4874 0.00020697399 0.00036587814 7.5685647e-05 0.00017935817 -1960.4874 0 1016670 -1960.4874 -1960.4874 -6.7112608e-07 -5.3089689e-07 -9.9354217e-07 -4.889392e-07 -1960.4874 0 Loop time of 1.7721 on 1 procs for 760 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 = -1960.46160022 -1960.48741579 -1960.48741579 Force two-norm initial, final = 8.85024 5.09057e-09 Force max component initial, final = 8.48375 9.64367e-10 Final line search alpha, max atom move = 1 9.64367e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 74.28 Neigh | 0.25496 | 0.25496 | 0.25496 | 0.0 | 14.39 Comm | 0.058225 | 0.058225 | 0.058225 | 0.0 | 3.29 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.05 Other | | 0.1414 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 1016670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016670 -1961.0909 -1961.0909 -3836.2088 874.60754 -23.607742 -12359.626 -1961.0909 0 1016700 -1961.1299 -1961.1299 21.424842 21.792157 419.88935 -377.40698 -1961.1299 0 1016800 -1961.1334 -1961.1334 -116.8383 -120.56971 -238.89268 8.947488 -1961.1334 0 1016900 -1961.1334 -1961.1334 31.47318 7.3849187 66.390194 20.644427 -1961.1334 0 1017000 -1961.1334 -1961.1334 3.300608 2.8712744 5.6635256 1.367024 -1961.1334 0 1017100 -1961.1334 -1961.1334 0.71208531 0.86364032 0.16338566 1.1092299 -1961.1334 0 1017200 -1961.1334 -1961.1334 -0.24990876 -0.10870537 -0.26183817 -0.37918274 -1961.1334 0 1017278 -1961.1334 -1961.1334 -0.19595242 -0.14680696 -0.20496964 -0.23608064 -1961.1334 0 Loop time of 2.12854 on 1 procs for 608 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 = -1961.09091578 -1961.13342207 -1961.13342207 Force two-norm initial, final = 11.2322 0.000309474 Force max component initial, final = 10.7674 0.000205667 Final line search alpha, max atom move = 1 0.000205667 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 68.35 Neigh | 0.39837 | 0.39837 | 0.39837 | 0.0 | 18.72 Comm | 0.077148 | 0.077148 | 0.077148 | 0.0 | 3.62 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.04 Other | | 0.1971 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 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 : 1017278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017278 -1961.8756 -1961.8756 -4629.6229 1003.4322 11.413656 -14903.714 -1961.8756 0 1017300 -1961.9305 -1961.9305 -426.32549 1639.6293 -3116.7951 198.18931 -1961.9305 0 1017400 -1961.9385 -1961.9385 -239.6518 -292.73987 -305.23892 -120.97661 -1961.9385 0 1017500 -1961.939 -1961.939 6.9123054 31.007838 -3.2117023 -7.0592193 -1961.939 0 1017600 -1961.939 -1961.939 9.995571 20.727477 1.7790938 7.4801424 -1961.939 0 1017700 -1961.939 -1961.939 -1.9717631 3.2748339 11.053928 -20.244051 -1961.939 0 1017800 -1961.939 -1961.939 0.17703543 -0.40933717 -0.28038551 1.220829 -1961.939 0 1017900 -1961.939 -1961.939 -0.068806738 -0.069194509 -0.050886274 -0.086339432 -1961.939 0 1018000 -1961.939 -1961.939 -5.8206983e-05 -8.2436431e-05 -4.8433703e-05 -4.3750816e-05 -1961.939 0 1018100 -1961.939 -1961.939 1.1803584e-07 1.6328067e-07 4.8875013e-08 1.4195185e-07 -1961.939 0 1018156 -1961.939 -1961.939 8.4564231e-08 -6.739685e-09 7.9668646e-08 1.8076373e-07 -1961.939 0 Loop time of 2.35099 on 1 procs for 878 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.87558986 -1961.93901764 -1961.93901764 Force two-norm initial, final = 13.5477 1.74307e-10 Force max component initial, final = 12.9795 1.57426e-10 Final line search alpha, max atom move = 1 1.57426e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6183 | 1.6183 | 1.6183 | 0.0 | 68.84 Neigh | 0.40008 | 0.40008 | 0.40008 | 0.0 | 17.02 Comm | 0.075831 | 0.075831 | 0.075831 | 0.0 | 3.23 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.05 Other | | 0.2553 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1018156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018156 -1962.8249 -1962.8249 -5520.8283 897.09504 3.949072 -17463.529 -1962.8249 0 1018200 -1962.909 -1962.909 604.78255 767.3637 -1179.7916 2226.7756 -1962.909 0 1018300 -1962.9137 -1962.9137 -172.33271 -499.71622 -173.61191 156.33 -1962.9137 0 1018400 -1962.9138 -1962.9138 -8.8819097 9.1974853 -14.413256 -21.429958 -1962.9138 0 1018500 -1962.9138 -1962.9138 -3.9786446 3.8215215 -12.641299 -3.1161565 -1962.9138 0 1018600 -1962.9138 -1962.9138 2.5613726 3.508463 2.7937138 1.3819409 -1962.9138 0 1018700 -1962.9138 -1962.9138 0.10418452 0.14868151 -0.091902557 0.2557746 -1962.9138 0 1018800 -1962.9138 -1962.9138 -0.0019552866 -0.0022805329 -0.0020925606 -0.0014927662 -1962.9138 0 1018900 -1962.9138 -1962.9138 -4.8701897e-07 -3.7180448e-06 2.843538e-06 -5.8655008e-07 -1962.9138 0 1018979 -1962.9138 -1962.9138 8.056218e-08 -1.7355422e-07 -1.0764359e-07 5.2288434e-07 -1962.9138 0 Loop time of 2.91258 on 1 procs for 823 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 = -1962.82488926 -1962.91383379 -1962.91383379 Force two-norm initial, final = 15.8648 5.59958e-10 Force max component initial, final = 15.2029 4.55199e-10 Final line search alpha, max atom move = 1 4.55199e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1707 | 2.1707 | 2.1707 | 0.0 | 74.53 Neigh | 0.42642 | 0.42642 | 0.42642 | 0.0 | 14.64 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 3.49 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.04 Other | | 0.2125 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 Neighbor list builds = 228 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 : 1018979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018979 -1963.9463 -1963.9463 -6404.9622 667.86758 30.357623 -19913.112 -1963.9463 0 1019000 -1964.0501 -1964.0501 -4000.4284 -3120.0497 -7933.5305 -947.70489 -1964.0501 0 1019100 -1964.0639 -1964.0639 128.14486 114.45065 148.59201 121.39191 -1964.0639 0 1019200 -1964.0645 -1964.0645 -10.651218 -10.453706 -7.1380271 -14.361919 -1964.0645 0 1019300 -1964.0645 -1964.0645 -0.52681227 -2.7891111 1.7595398 -0.5508655 -1964.0645 0 1019400 -1964.0645 -1964.0645 0.15891967 0.98570601 -0.36619462 -0.14275238 -1964.0645 0 1019500 -1964.0645 -1964.0645 -0.048675573 -0.060235445 -0.31279088 0.2269996 -1964.0645 0 1019600 -1964.0645 -1964.0645 -0.04700973 -0.008945296 -0.27469388 0.14260998 -1964.0645 0 1019700 -1964.0645 -1964.0645 -0.054577455 -0.051990446 -0.063419914 -0.048322005 -1964.0645 0 1019800 -1964.0645 -1964.0645 1.2227231e-05 -1.9355713e-05 -1.4568677e-05 7.0606082e-05 -1964.0645 0 1019900 -1964.0645 -1964.0645 3.6726244e-07 3.1978721e-07 -3.7000263e-07 1.1520027e-06 -1964.0645 0 1019937 -1964.0645 -1964.0645 -9.4650662e-09 -3.5257013e-08 -4.2716203e-08 4.9578018e-08 -1964.0645 0 Loop time of 3.48133 on 1 procs for 958 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 = -1963.94625944 -1964.06450611 -1964.06450611 Force two-norm initial, final = 18.0844 7.49795e-11 Force max component initial, final = 17.3274 4.31408e-11 Final line search alpha, max atom move = 1 4.31408e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5854 | 2.5854 | 2.5854 | 0.0 | 74.26 Neigh | 0.43556 | 0.43556 | 0.43556 | 0.0 | 12.51 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 4.25 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.03 Other | | 0.3113 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 182 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 : 1019937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019937 -1965.2432 -1965.2432 -7292.7486 299.04859 142.36679 -22319.661 -1965.2432 0 1020000 -1965.3895 -1965.3895 -167.11467 -206.35584 35.480659 -330.46881 -1965.3895 0 1020100 -1965.3936 -1965.3936 -11.85448 -20.122391 -19.062759 3.6217086 -1965.3936 0 1020200 -1965.3936 -1965.3936 -2.756074 3.7422643 -18.006677 5.9961905 -1965.3936 0 1020300 -1965.3936 -1965.3936 16.32756 10.167816 2.0932845 36.72158 -1965.3936 0 1020400 -1965.3936 -1965.3936 -0.031452431 -0.58135757 -0.25058901 0.73758928 -1965.3936 0 1020500 -1965.3936 -1965.3936 -0.010582947 -0.0063085493 -0.014674133 -0.010766159 -1965.3936 0 1020600 -1965.3936 -1965.3936 -0.00073764969 -0.00045795194 -0.00023473129 -0.0015202658 -1965.3936 0 1020700 -1965.3936 -1965.3936 1.4730692e-05 2.3682895e-05 2.1990093e-05 -1.4809103e-06 -1965.3936 0 1020800 -1965.3936 -1965.3936 -2.0718279e-07 -3.1488972e-07 7.0815413e-09 -3.1374018e-07 -1965.3936 0 1020853 -1965.3936 -1965.3936 6.8857574e-08 6.5335384e-08 2.5898155e-08 1.1533918e-07 -1965.3936 0 Loop time of 2.9762 on 1 procs for 916 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 = -1965.24323232 -1965.39364184 -1965.39364184 Force two-norm initial, final = 20.2596 1.20513e-10 Force max component initial, final = 19.4113 1.00312e-10 Final line search alpha, max atom move = 1 1.00312e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0283 | 2.0283 | 2.0283 | 0.0 | 68.15 Neigh | 0.61736 | 0.61736 | 0.61736 | 0.0 | 20.74 Comm | 0.15475 | 0.15475 | 0.15475 | 0.0 | 5.20 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.04 Other | | 0.1745 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 1020853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020853 -1966.7091 -1966.7091 -8019.883 -308.2394 271.4486 -24022.858 -1966.7091 0 1020900 -1966.881 -1966.881 290.08004 286.74033 348.47537 235.02441 -1966.881 0 1021000 -1966.8894 -1966.8894 -6.0886772 -34.248634 11.486563 4.4960394 -1966.8894 0 1021100 -1966.8895 -1966.8895 56.022383 -44.346487 152.31875 60.094883 -1966.8895 0 1021200 -1966.8895 -1966.8895 -6.606587 -7.5902613 -2.4352785 -9.7942212 -1966.8895 0 1021300 -1966.8895 -1966.8895 -2.1554514 0.83350883 -2.9745286 -4.3253344 -1966.8895 0 1021400 -1966.8895 -1966.8895 1.9549754 1.1993052 2.4750295 2.1905914 -1966.8895 0 1021500 -1966.8895 -1966.8895 0.017307645 0.011914483 0.019481904 0.020526547 -1966.8895 0 1021600 -1966.8895 -1966.8895 1.7949292e-05 4.4255002e-05 -1.6224348e-05 2.5817221e-05 -1966.8895 0 1021700 -1966.8895 -1966.8895 1.4618466e-07 1.564099e-07 1.5714963e-07 1.2499445e-07 -1966.8895 0 1021800 -1966.8895 -1966.8895 7.7611533e-08 1.3605791e-07 1.0644221e-07 -9.6655173e-09 -1966.8895 0 1021836 -1966.8895 -1966.8895 2.6957815e-08 4.8114591e-08 -1.2073195e-08 4.4832049e-08 -1966.8895 0 Loop time of 1.87332 on 1 procs for 983 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 = -1966.70912799 -1966.88952755 -1966.88952755 Force two-norm initial, final = 21.8326 1.02223e-10 Force max component initial, final = 20.8804 4.17903e-11 Final line search alpha, max atom move = 1 4.17903e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3525 | 1.3525 | 1.3525 | 0.0 | 72.20 Neigh | 0.28884 | 0.28884 | 0.28884 | 0.0 | 15.42 Comm | 0.078635 | 0.078635 | 0.078635 | 0.0 | 4.20 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.05 Other | | 0.1521 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 242 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 : 1021836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021836 -1968.3135 -1968.3135 -8480.2586 -976.3407 663.63028 -25128.065 -1968.3135 0 1021900 -1968.5118 -1968.5118 699.09269 264.89676 1229.5974 602.78393 -1968.5118 0 1022000 -1968.5161 -1968.5161 14.188576 7.6522064 52.708367 -17.794847 -1968.5161 0 1022100 -1968.5161 -1968.5161 3.6135302 6.9549957 8.6962152 -4.8106205 -1968.5161 0 1022200 -1968.5161 -1968.5161 -4.0128549 12.047987 -3.2547425 -20.831809 -1968.5161 0 1022300 -1968.5161 -1968.5161 4.258331 -1.9179546 3.2491365 11.443811 -1968.5161 0 1022400 -1968.5161 -1968.5161 -0.0353945 -0.022481118 0.14422825 -0.22793063 -1968.5161 0 1022500 -1968.5161 -1968.5161 -0.013524951 -0.0093570115 -0.01536899 -0.015848853 -1968.5161 0 1022600 -1968.5161 -1968.5161 -0.00025898881 -0.00041646922 -0.00012675052 -0.00023374669 -1968.5161 0 1022700 -1968.5161 -1968.5161 2.1787858e-06 1.9610425e-06 3.0866127e-06 1.4887021e-06 -1968.5161 0 1022712 -1968.5161 -1968.5161 1.9200505e-07 3.7337547e-08 2.7734648e-07 2.6133111e-07 -1968.5161 0 Loop time of 2.2134 on 1 procs for 876 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 = -1968.31348656 -1968.51613987 -1968.51613987 Force two-norm initial, final = 22.8789 3.66109e-10 Force max component initial, final = 21.8274 2.40774e-10 Final line search alpha, max atom move = 1 2.40774e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4901 | 1.4901 | 1.4901 | 0.0 | 67.32 Neigh | 0.47175 | 0.47175 | 0.47175 | 0.0 | 21.31 Comm | 0.092134 | 0.092134 | 0.092134 | 0.0 | 4.16 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.04 Other | | 0.1582 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 235 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 : 1022712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022712 -1969.9896 -1969.9896 -8656.5721 -2006.2076 1189.813 -25153.322 -1969.9896 0 1022800 -1970.1952 -1970.1952 -233.05738 -452.89088 138.87677 -385.15802 -1970.1952 0 1022900 -1970.1978 -1970.1978 -80.972669 -151.64638 -12.913421 -78.358206 -1970.1978 0 1023000 -1970.1979 -1970.1979 -13.913671 12.233092 -39.890112 -14.083994 -1970.1979 0 1023100 -1970.1979 -1970.1979 3.414702 22.199285 7.9960498 -19.951228 -1970.1979 0 1023200 -1970.1979 -1970.1979 -0.91240125 -1.424664 -0.49595955 -0.81658017 -1970.1979 0 1023300 -1970.1979 -1970.1979 -0.0096336575 -0.012929843 -0.0075405356 -0.0084305942 -1970.1979 0 1023391 -1970.1979 -1970.1979 -0.0032041174 -0.0065242561 -0.0032935927 0.00020549659 -1970.1979 0 Loop time of 1.9427 on 1 procs for 679 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 = -1969.9896013 -1970.19794857 -1970.19794857 Force two-norm initial, final = 22.9905 6.36841e-06 Force max component initial, final = 21.8354 5.65941e-06 Final line search alpha, max atom move = 1 5.65941e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.358 | 1.358 | 1.358 | 0.0 | 69.90 Neigh | 0.36077 | 0.36077 | 0.36077 | 0.0 | 18.57 Comm | 0.066854 | 0.066854 | 0.066854 | 0.0 | 3.44 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.04 Other | | 0.1562 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 260 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023391 -1971.6225 -1971.6225 -8262.0264 -3259.1937 1986.3998 -23513.285 -1971.6225 0 1023400 -1971.7628 -1971.7628 -12167.519 -12851.717 -6585.8881 -17064.953 -1971.7628 0 1023500 -1971.8061 -1971.8061 376.82638 1130.6729 1156.3066 -1156.5004 -1971.8061 0 1023600 -1971.8067 -1971.8067 18.470393 -31.518781 77.341873 9.5880859 -1971.8067 0 1023700 -1971.8068 -1971.8068 -2.8207189 -2.597726 -2.9968079 -2.8676227 -1971.8068 0 1023800 -1971.8068 -1971.8068 -13.652354 -28.627785 -17.894616 5.5653396 -1971.8068 0 1023900 -1971.8068 -1971.8068 -0.11540913 -0.25650975 0.23673887 -0.32645651 -1971.8068 0 1024000 -1971.8068 -1971.8068 -0.039909191 -0.041955918 -0.061629912 -0.016141743 -1971.8068 0 1024100 -1971.8068 -1971.8068 -0.0057783125 0.049245578 -0.086131191 0.019550675 -1971.8068 0 1024200 -1971.8068 -1971.8068 -2.575581e-05 -2.1775338e-05 -9.018176e-05 3.4689667e-05 -1971.8068 0 1024300 -1971.8068 -1971.8068 3.5804237e-07 1.1266202e-06 -3.6431199e-07 3.1181888e-07 -1971.8068 0 1024372 -1971.8068 -1971.8068 6.771454e-09 2.145868e-07 -3.8989811e-07 1.9562568e-07 -1971.8068 0 Loop time of 2.60291 on 1 procs for 981 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 = -1971.6224883 -1971.80678187 -1971.80678187 Force two-norm initial, final = 21.6853 4.36581e-10 Force max component initial, final = 20.3988 3.38047e-10 Final line search alpha, max atom move = 1 3.38047e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9653 | 1.9653 | 1.9653 | 0.0 | 75.50 Neigh | 0.29412 | 0.29412 | 0.29412 | 0.0 | 11.30 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 4.32 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.04 Other | | 0.2298 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 Neighbor list builds = 224 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 : 1024372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024372 -1973.034 -1973.034 -7168.4977 -4657.6423 3026.7367 -19874.587 -1973.034 0 1024400 -1973.1509 -1973.1509 -1303.2688 -1594.5078 -1643.6412 -671.65726 -1973.1509 0 1024500 -1973.1637 -1973.1637 284.69479 345.63955 293.43711 215.00771 -1973.1637 0 1024600 -1973.1638 -1973.1638 11.33009 -145.23765 50.263271 128.96465 -1973.1638 0 1024700 -1973.1638 -1973.1638 -8.1128796 1.0467753 -31.011213 5.6257987 -1973.1638 0 1024800 -1973.1638 -1973.1638 -0.0031857709 -0.034772533 -0.0085989421 0.033814163 -1973.1638 0 1024900 -1973.1638 -1973.1638 -0.0064365599 -0.017261316 -0.0055572251 0.0035088609 -1973.1638 0 1025000 -1973.1638 -1973.1638 -2.5522178e-05 -7.3544319e-05 -8.5131289e-05 8.2109075e-05 -1973.1638 0 1025100 -1973.1638 -1973.1638 -1.7988575e-06 2.6269964e-05 -2.6972216e-05 -4.6943204e-06 -1973.1638 0 1025123 -1973.1638 -1973.1638 9.7340532e-07 0.00013568351 -0.00018560551 5.2842209e-05 -1973.1638 0 Loop time of 1.90888 on 1 procs for 751 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 = -1973.03401384 -1973.16382188 -1973.16382188 Force two-norm initial, final = 18.7431 2.05551e-07 Force max component initial, final = 17.2323 1.60835e-07 Final line search alpha, max atom move = 1 1.60835e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.335 | 1.335 | 1.335 | 0.0 | 69.94 Neigh | 0.33346 | 0.33346 | 0.33346 | 0.0 | 17.47 Comm | 0.065314 | 0.065314 | 0.065314 | 0.0 | 3.42 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.04 Other | | 0.1741 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 194 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 : 1025123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025123 -1974.0257 -1974.0257 -5119.3188 -6161.5578 4386.7217 -13583.12 -1974.0257 0 1025200 -1974.0847 -1974.0847 -426.8365 -663.53159 -406.51676 -210.46113 -1974.0847 0 1025300 -1974.086 -1974.086 -4.9868786 16.996913 -15.676924 -16.280625 -1974.086 0 1025400 -1974.086 -1974.086 6.0795283 5.563726 7.2267515 5.4481075 -1974.086 0 1025500 -1974.086 -1974.086 8.414263 -0.062506995 17.464286 7.8410101 -1974.086 0 1025600 -1974.086 -1974.086 -0.5957292 0.076384873 -7.9493055 6.0857331 -1974.086 0 1025678 -1974.086 -1974.086 0.084706366 -0.01973741 0.26394448 0.0099120249 -1974.086 0 Loop time of 1.76583 on 1 procs for 555 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 = -1974.02567496 -1974.08598921 -1974.08598921 Force two-norm initial, final = 14.0176 0.000309349 Force max component initial, final = 11.7719 0.000228628 Final line search alpha, max atom move = 1 0.000228628 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2283 | 1.2283 | 1.2283 | 0.0 | 69.56 Neigh | 0.30753 | 0.30753 | 0.30753 | 0.0 | 17.42 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 6.10 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.04 Other | | 0.1215 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 1025678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025678 -1974.4575 -1974.4575 -2100.2829 -6387.0538 5731.459 -5645.2539 -1974.4575 0 1025700 -1974.4676 -1974.4676 -14.436092 -72.991854 290.37035 -260.68677 -1974.4676 0 1025800 -1974.4689 -1974.4689 40.605395 -12.485843 -29.931734 164.23376 -1974.4689 0 1025900 -1974.4689 -1974.4689 15.822152 5.7417964 21.95246 19.772199 -1974.4689 0 1026000 -1974.4689 -1974.4689 -2.7227681 -5.986653 4.96042 -7.1420711 -1974.4689 0 1026100 -1974.4689 -1974.4689 -0.063223675 0.13953711 0.028384399 -0.35759253 -1974.4689 0 1026200 -1974.4689 -1974.4689 -0.2519456 0.092012499 -0.71325707 -0.13459222 -1974.4689 0 1026300 -1974.4689 -1974.4689 -0.044344826 -0.05990793 -0.037153314 -0.035973235 -1974.4689 0 1026400 -1974.4689 -1974.4689 -0.00073742359 -0.00066842581 -0.00084541681 -0.00069842813 -1974.4689 0 1026461 -1974.4689 -1974.4689 1.0308565e-06 2.6667397e-05 -1.6894301e-05 -6.6805266e-06 -1974.4689 0 Loop time of 2.36857 on 1 procs for 783 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 = -1974.45745674 -1974.4689481 -1974.4689481 Force two-norm initial, final = 9.04983 2.80913e-08 Force max component initial, final = 5.53371 2.31072e-08 Final line search alpha, max atom move = 1 2.31072e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.829 | 1.829 | 1.829 | 0.0 | 77.22 Neigh | 0.25902 | 0.25902 | 0.25902 | 0.0 | 10.94 Comm | 0.075708 | 0.075708 | 0.075708 | 0.0 | 3.20 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.04 Other | | 0.2038 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 1026461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026461 -1974.3484 -1974.3484 683.17155 -6367.8782 6604.5484 1812.8444 -1974.3484 0 1026500 -1974.3509 -1974.3509 332.55096 63.690578 595.83165 338.13064 -1974.3509 0 1026600 -1974.3509 -1974.3509 0.91552134 3.6928738 -5.1980754 4.2517656 -1974.3509 0 1026700 -1974.3509 -1974.3509 1.2523028 -10.555615 1.8881058 12.424417 -1974.3509 0 1026800 -1974.3509 -1974.3509 -0.010270794 -1.1479699 0.57594356 0.54121397 -1974.3509 0 1026900 -1974.3509 -1974.3509 0.024279618 0.026097335 0.026275797 0.020465721 -1974.3509 0 1027000 -1974.3509 -1974.3509 0.0060713369 -0.014013069 0.0037735107 0.028453568 -1974.3509 0 1027100 -1974.3509 -1974.3509 0.00075606197 -0.0017083366 0.0028418114 0.001134711 -1974.3509 0 1027200 -1974.3509 -1974.3509 -4.2464881e-07 -3.3212488e-06 3.1910076e-06 -1.1437052e-06 -1974.3509 0 1027300 -1974.3509 -1974.3509 -3.9456854e-08 -5.4608727e-08 -6.8387836e-08 4.626001e-09 -1974.3509 0 1027384 -1974.3509 -1974.3509 3.476056e-08 1.0729845e-08 3.5807128e-08 5.7744708e-08 -1974.3509 0 Loop time of 2.41426 on 1 procs for 923 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 = -1974.34839647 -1974.3509181 -1974.3509181 Force two-norm initial, final = 8.1187 6.76394e-11 Force max component initial, final = 5.72148 5.00232e-11 Final line search alpha, max atom move = 1 5.00232e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8699 | 1.8699 | 1.8699 | 0.0 | 77.45 Neigh | 0.13758 | 0.13758 | 0.13758 | 0.0 | 5.70 Comm | 0.12618 | 0.12618 | 0.12618 | 0.0 | 5.23 Output | 0.0061233 | 0.0061233 | 0.0061233 | 0.0 | 0.25 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.04 Other | | 0.2734 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 1027384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027384 -1973.8643 -1973.8643 2766.7224 -5808.487 6807.9265 7300.7278 -1973.8643 0 1027400 -1973.8783 -1973.8783 -541.85655 -1063.732 5.4905848 -567.32826 -1973.8783 0 1027500 -1973.8813 -1973.8813 38.261993 -24.653151 114.11346 25.325672 -1973.8813 0 1027600 -1973.8813 -1973.8813 -0.27907261 2.5985104 0.98291652 -4.4186448 -1973.8813 0 1027700 -1973.8813 -1973.8813 1.3243976 0.3967817 3.7013192 -0.1249081 -1973.8813 0 1027800 -1973.8813 -1973.8813 -0.22336947 -4.6533611 4.9917717 -1.008519 -1973.8813 0 1027900 -1973.8813 -1973.8813 -0.22595338 -0.35276478 -0.30235578 -0.022739576 -1973.8813 0 1028000 -1973.8813 -1973.8813 -0.021956419 -0.022110969 -0.02082789 -0.022930399 -1973.8813 0 1028100 -1973.8813 -1973.8813 0.018087847 0.027943353 0.01441173 0.011908457 -1973.8813 0 1028200 -1973.8813 -1973.8813 1.7416592e-06 1.2211683e-06 6.2713981e-06 -2.2675886e-06 -1973.8813 0 1028242 -1973.8813 -1973.8813 1.4673096e-07 -4.7587661e-08 9.6920575e-09 4.7808849e-07 -1973.8813 0 Loop time of 1.79498 on 1 procs for 858 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 = -1973.86433101 -1973.88132045 -1973.88132045 Force two-norm initial, final = 10.2297 4.33124e-10 Force max component initial, final = 6.3248 4.14161e-10 Final line search alpha, max atom move = 1 4.14161e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3617 | 1.3617 | 1.3617 | 0.0 | 75.86 Neigh | 0.22712 | 0.22712 | 0.22712 | 0.0 | 12.65 Comm | 0.056442 | 0.056442 | 0.056442 | 0.0 | 3.14 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.05 Other | | 0.1486 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 1028242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028242 -1973.2076 -1973.2076 4029.176 -4703.4704 6442.2431 10348.755 -1973.2076 0 1028300 -1973.2379 -1973.2379 -63.089513 -572.75183 646.65356 -263.17026 -1973.2379 0 1028400 -1973.2387 -1973.2387 -32.134192 -64.816344 11.419896 -43.006128 -1973.2387 0 1028500 -1973.2387 -1973.2387 -6.6389009 -14.963155 6.4297916 -11.38334 -1973.2387 0 1028600 -1973.2387 -1973.2387 2.659823 -4.5811651 9.664827 2.8958073 -1973.2387 0 1028700 -1973.2387 -1973.2387 -0.01833198 -0.010850946 0.014050043 -0.058195036 -1973.2387 0 1028800 -1973.2387 -1973.2387 -0.071888987 -0.092630432 -0.055094151 -0.067942378 -1973.2387 0 1028875 -1973.2387 -1973.2387 0.00042647109 0.0003256924 -0.00059846549 0.0015521863 -1973.2387 0 Loop time of 1.68136 on 1 procs for 633 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.20758053 -1973.23866357 -1973.23866357 Force two-norm initial, final = 11.7023 1.5614e-06 Force max component initial, final = 8.9667 1.34483e-06 Final line search alpha, max atom move = 1 1.34483e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3061 | 1.3061 | 1.3061 | 0.0 | 77.68 Neigh | 0.21154 | 0.21154 | 0.21154 | 0.0 | 12.58 Comm | 0.046134 | 0.046134 | 0.046134 | 0.0 | 2.74 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.04 Other | | 0.1167 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60322 ave 60322 max 60322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60322 Ave neighs/atom = 520.017 Neighbor list builds = 184 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 : 1028875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028875 -1972.5346 -1972.5346 4356.6655 -3839.3718 5687.5267 11221.841 -1972.5346 0 1028900 -1972.5654 -1972.5654 -105.66202 -671.45519 229.14429 125.32484 -1972.5654 0 1029000 -1972.5687 -1972.5687 -117.9104 99.289205 -59.261866 -393.75854 -1972.5687 0 1029100 -1972.5688 -1972.5688 -11.210024 5.8377364 -30.802323 -8.6654855 -1972.5688 0 1029200 -1972.5688 -1972.5688 -2.7439421 -1.368227 -7.9631719 1.0995727 -1972.5688 0 1029300 -1972.5688 -1972.5688 -0.53118514 -0.46796761 -0.6222492 -0.50333862 -1972.5688 0 1029400 -1972.5688 -1972.5688 0.0012238382 0.044256162 -0.17765974 0.13707509 -1972.5688 0 1029500 -1972.5688 -1972.5688 -0.0036043612 0.092100974 -0.047937521 -0.054976537 -1972.5688 0 1029600 -1972.5688 -1972.5688 0.10710356 0.16226099 -0.056645562 0.21569526 -1972.5688 0 1029700 -1972.5688 -1972.5688 0.0036616642 0.0039191496 0.0031392865 0.0039265565 -1972.5688 0 1029800 -1972.5688 -1972.5688 5.8314531e-06 -1.4777206e-06 -8.8545347e-06 2.7826615e-05 -1972.5688 0 1029900 -1972.5688 -1972.5688 -8.792364e-09 1.2887217e-07 1.2606874e-06 -1.4159366e-06 -1972.5688 0 1030000 -1972.5688 -1972.5688 6.0219987e-08 -1.0354696e-07 5.4074306e-08 2.3013262e-07 -1972.5688 0 1030025 -1972.5688 -1972.5688 9.1823854e-08 1.2983912e-07 -1.6115738e-08 1.6174818e-07 -1972.5688 0 Loop time of 3.59788 on 1 procs for 1150 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 = -1972.53455701 -1972.56876425 -1972.56876425 Force two-norm initial, final = 11.8178 1.90385e-10 Force max component initial, final = 9.7253 1.40171e-10 Final line search alpha, max atom move = 1 1.40171e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6965 | 2.6965 | 2.6965 | 0.0 | 74.95 Neigh | 0.32847 | 0.32847 | 0.32847 | 0.0 | 9.13 Comm | 0.14662 | 0.14662 | 0.14662 | 0.0 | 4.08 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.04 Other | | 0.4247 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60258 ave 60258 max 60258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60258 Ave neighs/atom = 519.466 Neighbor list builds = 176 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 : 1030025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030025 -1971.9385 -1971.9385 3743.2839 -3065.5335 4496.1267 9799.2585 -1971.9385 0 1030100 -1971.9652 -1971.9652 -14.035615 -301.39161 579.50779 -320.22303 -1971.9652 0 1030200 -1971.9657 -1971.9657 22.545386 -4.4640748 -32.727441 104.82767 -1971.9657 0 1030300 -1971.9657 -1971.9657 13.267511 -10.244445 35.443409 14.603567 -1971.9657 0 1030400 -1971.9657 -1971.9657 -7.7942686 -3.6554266 -9.4081313 -10.319248 -1971.9657 0 1030500 -1971.9657 -1971.9657 0.13279437 0.31552419 0.20037311 -0.1175142 -1971.9657 0 1030600 -1971.9657 -1971.9657 0.090112667 0.078982639 0.25092473 -0.059569369 -1971.9657 0 1030700 -1971.9657 -1971.9657 0.036159981 0.086333251 0.01017967 0.011967021 -1971.9657 0 1030800 -1971.9657 -1971.9657 -7.4114952e-05 -0.0002792652 -0.0002000322 0.00025695254 -1971.9657 0 1030900 -1971.9657 -1971.9657 7.5456917e-07 1.3995923e-06 9.0722695e-09 8.5504293e-07 -1971.9657 0 1030902 -1971.9657 -1971.9657 1.8896725e-07 1.7094058e-07 2.2438622e-07 1.7157494e-07 -1971.9657 0 Loop time of 3.12106 on 1 procs for 877 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 = -1971.93850559 -1971.96574097 -1971.96574097 Force two-norm initial, final = 10.11 4.7812e-10 Force max component initial, final = 8.49443 1.94536e-10 Final line search alpha, max atom move = 1 1.94536e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4447 | 2.4447 | 2.4447 | 0.0 | 78.33 Neigh | 0.27737 | 0.27737 | 0.27737 | 0.0 | 8.89 Comm | 0.090497 | 0.090497 | 0.090497 | 0.0 | 2.90 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.03 Other | | 0.3072 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 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 : 1030902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030902 -1971.4684 -1971.4684 2989.498 -2191.6665 3339.3931 7820.7674 -1971.4684 0 1031000 -1971.4857 -1971.4857 22.114962 -1.4578371 63.497525 4.3051985 -1971.4857 0 1031100 -1971.4857 -1971.4857 -7.5588076 -9.9091529 -9.5493933 -3.2178765 -1971.4857 0 1031200 -1971.4857 -1971.4857 8.2729429 2.2429559 1.771949 20.803924 -1971.4857 0 1031300 -1971.4857 -1971.4857 -0.67197894 -0.65607966 -0.3749498 -0.98490737 -1971.4857 0 1031400 -1971.4857 -1971.4857 -0.11647178 -0.23482417 0.10078962 -0.21538079 -1971.4857 0 1031500 -1971.4857 -1971.4857 0.00016276285 -0.00018877996 0.0017443085 -0.0010672399 -1971.4857 0 1031600 -1971.4857 -1971.4857 0.00013395461 0.00012614131 0.00017683681 9.8885717e-05 -1971.4857 0 1031685 -1971.4857 -1971.4857 3.0949061e-08 9.1698097e-08 -1.7393426e-07 1.7508335e-07 -1971.4857 0 Loop time of 2.73895 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 = -1971.46843398 -1971.4857046 -1971.4857046 Force two-norm initial, final = 7.92917 3.26814e-10 Force max component initial, final = 6.78081 1.51798e-10 Final line search alpha, max atom move = 1 1.51798e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0558 | 2.0558 | 2.0558 | 0.0 | 75.06 Neigh | 0.40863 | 0.40863 | 0.40863 | 0.0 | 14.92 Comm | 0.094658 | 0.094658 | 0.094658 | 0.0 | 3.46 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.03 Other | | 0.1789 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 171 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 : 1031685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031685 -1971.1524 -1971.1524 2020.4745 -1343.6275 2123.0514 5281.9996 -1971.1524 0 1031700 -1971.159 -1971.159 -131.07489 -1893.0573 1277.9953 221.83732 -1971.159 0 1031800 -1971.1604 -1971.1604 10.922153 10.368154 -7.5493473 29.947652 -1971.1604 0 1031900 -1971.1604 -1971.1604 -3.6832987 -5.8349836 -7.7202898 2.5053772 -1971.1604 0 1032000 -1971.1604 -1971.1604 -0.7399996 -0.62012734 -0.82335671 -0.77651476 -1971.1604 0 1032100 -1971.1604 -1971.1604 0.65062217 1.0081735 -0.9171781 1.8608711 -1971.1604 0 1032200 -1971.1604 -1971.1604 0.093669 -0.035032053 0.1893195 0.12671955 -1971.1604 0 1032300 -1971.1604 -1971.1604 -0.027832052 0.035577161 -0.093942589 -0.025130726 -1971.1604 0 1032322 -1971.1604 -1971.1604 -0.030560139 -0.073632782 -0.0024683311 -0.015579303 -1971.1604 0 Loop time of 2.27364 on 1 procs for 637 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 = -1971.15243701 -1971.16040468 -1971.16040468 Force two-norm initial, final = 5.28721 8.43462e-05 Force max component initial, final = 4.58041 6.38622e-05 Final line search alpha, max atom move = 1 6.38622e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5891 | 1.5891 | 1.5891 | 0.0 | 69.89 Neigh | 0.28771 | 0.28771 | 0.28771 | 0.0 | 12.65 Comm | 0.083109 | 0.083109 | 0.083109 | 0.0 | 3.66 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.03 Other | | 0.3128 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60037 ave 60037 max 60037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60037 Ave neighs/atom = 517.56 Neighbor list builds = 150 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 : 1032322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032322 -1971.0036 -1971.0036 908.85593 -717.01564 964.95082 2478.6326 -1971.0036 0 1032400 -1971.0054 -1971.0054 211.10569 93.543857 336.087 203.68621 -1971.0054 0 1032500 -1971.0055 -1971.0055 -2.5991 5.9789792 3.6312939 -17.407573 -1971.0055 0 1032600 -1971.0055 -1971.0055 2.6741758 3.9332694 5.5269982 -1.4377401 -1971.0055 0 1032700 -1971.0055 -1971.0055 0.073767499 -0.23503776 0.59148045 -0.13514019 -1971.0055 0 1032800 -1971.0055 -1971.0055 0.010358597 0.012186919 0.01533042 0.0035584528 -1971.0055 0 1032900 -1971.0055 -1971.0055 0.00018926967 0.00022798405 0.00011098636 0.00022883861 -1971.0055 0 1033000 -1971.0055 -1971.0055 7.3933763e-06 -2.3501623e-07 1.4018135e-05 8.3970103e-06 -1971.0055 0 1033073 -1971.0055 -1971.0055 -1.1226039e-06 -7.6130436e-07 -2.1702336e-06 -4.3627386e-07 -1971.0055 0 Loop time of 2.51183 on 1 procs for 751 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 = -1971.00364837 -1971.00546274 -1971.00546274 Force two-norm initial, final = 2.49248 2.04318e-09 Force max component initial, final = 2.14966 1.88227e-09 Final line search alpha, max atom move = 1 1.88227e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9183 | 1.9183 | 1.9183 | 0.0 | 76.37 Neigh | 0.2798 | 0.2798 | 0.2798 | 0.0 | 11.14 Comm | 0.091656 | 0.091656 | 0.091656 | 0.0 | 3.65 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.03 Other | | 0.2211 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 118 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 : 1033073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033073 -1971.0267 -1971.0267 -147.6878 3.746551 -128.30785 -318.5021 -1971.0267 0 1033100 -1971.0268 -1971.0268 -2.8109789 -14.328917 18.684577 -12.788597 -1971.0268 0 1033200 -1971.0268 -1971.0268 2.5211386 4.8472797 1.7943562 0.92177982 -1971.0268 0 1033300 -1971.0268 -1971.0268 0.56703713 0.24306153 -2.0551861 3.513236 -1971.0268 0 1033400 -1971.0268 -1971.0268 -0.70606883 -1.5542806 0.4597396 -1.0236654 -1971.0268 0 1033500 -1971.0268 -1971.0268 -0.030649863 -0.050718323 0.10773988 -0.14897115 -1971.0268 0 1033508 -1971.0268 -1971.0268 -0.0028768974 0.015524491 -0.016541616 -0.0076135683 -1971.0268 0 Loop time of 1.37328 on 1 procs for 435 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 = -1971.02673157 -1971.02675712 -1971.02675712 Force two-norm initial, final = 0.308299 4.00044e-05 Force max component initial, final = 0.276244 1.43468e-05 Final line search alpha, max atom move = 1 1.43468e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 80.58 Neigh | 0.090399 | 0.090399 | 0.090399 | 0.0 | 6.58 Comm | 0.037604 | 0.037604 | 0.037604 | 0.0 | 2.74 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.03 Other | | 0.138 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033508 -1971.2199 -1971.2199 -1136.5693 779.28687 -1172.6878 -3016.307 -1971.2199 0 1033600 -1971.2226 -1971.2226 -45.736409 -22.231847 -57.526043 -57.451336 -1971.2226 0 1033700 -1971.2226 -1971.2226 3.7318063 -1.1244954 7.2002788 5.1196356 -1971.2226 0 1033800 -1971.2226 -1971.2226 1.7689075 -1.5102553 1.7968002 5.0201777 -1971.2226 0 1033900 -1971.2226 -1971.2226 -0.062601934 0.090194496 -0.066797578 -0.21120272 -1971.2226 0 1034000 -1971.2226 -1971.2226 -0.009148982 -0.069205658 -0.084943292 0.126702 -1971.2226 0 1034100 -1971.2226 -1971.2226 -0.101484 -0.12388415 -0.10427442 -0.076293438 -1971.2226 0 1034200 -1971.2226 -1971.2226 0.034971812 0.049157176 0.048719245 0.0070390126 -1971.2226 0 1034300 -1971.2226 -1971.2226 -8.1599623e-07 9.7873907e-06 3.4910108e-05 -4.7145488e-05 -1971.2226 0 1034400 -1971.2226 -1971.2226 -1.6062035e-07 -1.8747224e-07 3.3784781e-07 -6.3223661e-07 -1971.2226 0 1034500 -1971.2226 -1971.2226 -1.7764694e-07 -2.791573e-07 -4.4600046e-07 1.9221694e-07 -1971.2226 0 1034559 -1971.2226 -1971.2226 6.0605327e-10 -7.6349903e-08 6.3031072e-08 1.513699e-08 -1971.2226 0 Loop time of 3.39089 on 1 procs for 1051 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 = -1971.21991094 -1971.22260526 -1971.22260526 Force two-norm initial, final = 3.00838 9.32871e-11 Force max component initial, final = 2.61608 6.62134e-11 Final line search alpha, max atom move = 1 6.62134e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6784 | 2.6784 | 2.6784 | 0.0 | 78.99 Neigh | 0.28366 | 0.28366 | 0.28366 | 0.0 | 8.37 Comm | 0.089495 | 0.089495 | 0.089495 | 0.0 | 2.64 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.013421 | 0.013421 | 0.013421 | 0.0 | 0.40 Other | | 0.3257 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1034559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034559 -1971.5779 -1971.5779 -2166.0314 1461.2011 -2270.1283 -5689.1669 -1971.5779 0 1034600 -1971.5868 -1971.5868 9.9473236 -284.26376 37.905386 276.20034 -1971.5868 0 1034700 -1971.5873 -1971.5873 -14.93354 -2.9065086 -17.921117 -23.972996 -1971.5873 0 1034800 -1971.5873 -1971.5873 2.4527926 2.9813153 1.5385444 2.8385181 -1971.5873 0 1034900 -1971.5873 -1971.5873 -1.1155474 -1.5260854 -0.60408593 -1.2164708 -1971.5873 0 1035000 -1971.5873 -1971.5873 -0.11210272 -0.75707483 0.50405939 -0.083292717 -1971.5873 0 1035100 -1971.5873 -1971.5873 -0.00033372075 0.00024741424 -0.0015825095 0.00033393305 -1971.5873 0 1035200 -1971.5873 -1971.5873 -1.2271266e-05 5.7406388e-05 -0.00012492976 3.0709571e-05 -1971.5873 0 1035300 -1971.5873 -1971.5873 1.847349e-07 -9.1642264e-08 2.5516776e-07 3.9067921e-07 -1971.5873 0 1035381 -1971.5873 -1971.5873 -4.7415845e-07 -4.5031112e-07 -4.6426951e-07 -5.0789474e-07 -1971.5873 0 Loop time of 2.11318 on 1 procs for 822 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 = -1971.57788201 -1971.58733628 -1971.58733628 Force two-norm initial, final = 5.68082 7.39441e-10 Force max component initial, final = 4.93395 4.40483e-10 Final line search alpha, max atom move = 1 4.40483e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5116 | 1.5116 | 1.5116 | 0.0 | 71.53 Neigh | 0.2615 | 0.2615 | 0.2615 | 0.0 | 12.37 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 5.34 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.05 Other | | 0.2261 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60053 ave 60053 max 60053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60053 Ave neighs/atom = 517.698 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 : 1035381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035381 -1972.0842 -1972.0842 -2879.3551 2295.4768 -3241.3183 -7692.2239 -1972.0842 0 1035400 -1972.1002 -1972.1002 -421.34607 834.12845 -1404.4964 -693.67023 -1972.1002 0 1035500 -1972.1025 -1972.1025 -52.963383 -118.60508 -48.16792 7.8828481 -1972.1025 0 1035600 -1972.1025 -1972.1025 -6.9129101 -8.5032145 -11.713701 -0.52181437 -1972.1025 0 1035700 -1972.1025 -1972.1025 -0.55475463 -0.82253556 0.89865333 -1.7403817 -1972.1025 0 1035800 -1972.1025 -1972.1025 -2.7692892 -6.6454513 3.3798163 -5.0422325 -1972.1025 0 1035900 -1972.1025 -1972.1025 0.096071882 0.081072063 0.12138479 0.085758796 -1972.1025 0 1036000 -1972.1025 -1972.1025 0.0052539214 0.01106044 0.0005304413 0.0041708825 -1972.1025 0 1036100 -1972.1025 -1972.1025 -0.00020138505 0.0001186285 0.0004397648 -0.0011625484 -1972.1025 0 1036200 -1972.1025 -1972.1025 2.6408588e-07 -3.0300134e-08 8.426767e-07 -2.0118943e-08 -1972.1025 0 1036266 -1972.1025 -1972.1025 -3.6634556e-07 -6.1476683e-08 -7.3468131e-07 -3.028787e-07 -1972.1025 0 Loop time of 2.04284 on 1 procs for 885 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.08417409 -1972.10250808 -1972.10250808 Force two-norm initial, final = 7.8173 7.04554e-10 Force max component initial, final = 6.67024 6.36988e-10 Final line search alpha, max atom move = 1 6.36988e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5743 | 1.5743 | 1.5743 | 0.0 | 77.06 Neigh | 0.19921 | 0.19921 | 0.19921 | 0.0 | 9.75 Comm | 0.0751 | 0.0751 | 0.0751 | 0.0 | 3.68 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.06 Other | | 0.1929 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60045 ave 60045 max 60045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60045 Ave neighs/atom = 517.629 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 : 1036266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036266 -1972.704 -1972.704 -3513.6025 2980.2701 -4232.332 -9288.7455 -1972.704 0 1036300 -1972.7293 -1972.7293 207.40386 267.18735 189.0325 165.99172 -1972.7293 0 1036400 -1972.7312 -1972.7312 12.773341 18.075093 9.1461557 11.098774 -1972.7312 0 1036500 -1972.7312 -1972.7312 12.888303 -5.5695099 2.251913 41.982505 -1972.7312 0 1036600 -1972.7312 -1972.7312 -0.45389687 -2.7857463 0.90577317 0.51828257 -1972.7312 0 1036700 -1972.7312 -1972.7312 0.070764845 0.10806479 0.023162821 0.08106692 -1972.7312 0 1036800 -1972.7312 -1972.7312 0.051514089 0.10607701 -0.018374494 0.066839752 -1972.7312 0 1036900 -1972.7312 -1972.7312 0.00011383071 0.00023200519 6.3508342e-05 4.5978606e-05 -1972.7312 0 1037000 -1972.7312 -1972.7312 1.5440586e-07 2.3266884e-07 3.2281195e-07 -9.2263191e-08 -1972.7312 0 1037100 -1972.7312 -1972.7312 -2.6283207e-07 -4.2570712e-08 -4.9463471e-07 -2.5129078e-07 -1972.7312 0 1037197 -1972.7312 -1972.7312 -3.1720263e-08 -4.3690815e-08 -5.6661977e-09 -4.5803777e-08 -1972.7312 0 Loop time of 2.47741 on 1 procs for 931 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 = -1972.70398019 -1972.73122039 -1972.73122039 Force two-norm initial, final = 9.59084 8.58488e-11 Force max component initial, final = 8.05325 3.97132e-11 Final line search alpha, max atom move = 1 3.97132e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0386 | 2.0386 | 2.0386 | 0.0 | 82.29 Neigh | 0.15259 | 0.15259 | 0.15259 | 0.0 | 6.16 Comm | 0.067718 | 0.067718 | 0.067718 | 0.0 | 2.73 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.04 Other | | 0.2172 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60053 ave 60053 max 60053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60053 Ave neighs/atom = 517.698 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 : 1037197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037197 -1973.3784 -1973.3784 -3899.1761 3734.7086 -5162.3712 -10269.866 -1973.3784 0 1037200 -1973.3827 -1973.3827 1431.4466 -6059.0796 5995.5555 4357.8638 -1973.3827 0 1037300 -1973.4105 -1973.4105 -27.360624 190.319 -196.17067 -76.230205 -1973.4105 0 1037400 -1973.4107 -1973.4107 -36.789136 -29.474878 -61.6651 -19.22743 -1973.4107 0 1037500 -1973.4107 -1973.4107 -0.43041677 4.6585548 1.9780898 -7.9278948 -1973.4107 0 1037600 -1973.4107 -1973.4107 -6.0963238 -13.72312 -15.745574 11.179723 -1973.4107 0 1037700 -1973.4107 -1973.4107 0.11335074 0.74682334 -0.059251355 -0.34751977 -1973.4107 0 1037800 -1973.4107 -1973.4107 -0.03556884 -0.19265483 -0.20693741 0.29288572 -1973.4107 0 1037855 -1973.4107 -1973.4107 -0.012754647 -0.030896378 -0.008682235 0.0013146718 -1973.4107 0 Loop time of 1.93377 on 1 procs for 658 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 = -1973.37840406 -1973.41068421 -1973.41068421 Force two-norm initial, final = 10.856 2.966e-05 Force max component initial, final = 8.902 2.67707e-05 Final line search alpha, max atom move = 1 2.67707e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3633 | 1.3633 | 1.3633 | 0.0 | 70.50 Neigh | 0.35338 | 0.35338 | 0.35338 | 0.0 | 18.27 Comm | 0.082199 | 0.082199 | 0.082199 | 0.0 | 4.25 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.04 Other | | 0.1339 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60053 ave 60053 max 60053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60053 Ave neighs/atom = 517.698 Neighbor list builds = 200 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 : 1037855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037855 -1974.0078 -1974.0078 -3466.7022 4624.1947 -5950.0101 -9074.2911 -1974.0078 0 1037900 -1974.0332 -1974.0332 76.128671 251.74326 277.11709 -300.47434 -1974.0332 0 1038000 -1974.0348 -1974.0348 0.59287241 52.509841 -244.41841 193.68719 -1974.0348 0 1038100 -1974.035 -1974.035 24.34724 42.071798 16.323792 14.646131 -1974.035 0 1038200 -1974.035 -1974.035 4.1558388 0.76411937 7.4393544 4.2640427 -1974.035 0 1038300 -1974.035 -1974.035 0.35133824 0.46898796 0.5460131 0.039013651 -1974.035 0 1038400 -1974.035 -1974.035 -0.20371377 0.081783147 -0.31849936 -0.37442509 -1974.035 0 1038500 -1974.035 -1974.035 0.0034087492 -0.02200258 0.0083757548 0.023853073 -1974.035 0 1038600 -1974.035 -1974.035 0.00023219531 6.0820762e-06 0.00046439107 0.00022611277 -1974.035 0 1038700 -1974.035 -1974.035 -3.094241e-08 3.5380068e-08 4.3560108e-10 -1.286429e-07 -1974.035 0 1038709 -1974.035 -1974.035 -2.1490524e-08 -7.7004106e-08 -2.68637e-08 3.9396234e-08 -1974.035 0 Loop time of 2.19557 on 1 procs for 854 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 = -1974.00778932 -1974.03495555 -1974.03495555 Force two-norm initial, final = 10.5516 1.42138e-10 Force max component initial, final = 7.86386 6.67045e-11 Final line search alpha, max atom move = 1 6.67045e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5174 | 1.5174 | 1.5174 | 0.0 | 69.11 Neigh | 0.40048 | 0.40048 | 0.40048 | 0.0 | 18.24 Comm | 0.11732 | 0.11732 | 0.11732 | 0.0 | 5.34 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.04 Other | | 0.1593 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60053 ave 60053 max 60053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60053 Ave neighs/atom = 517.698 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 : 1038709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038709 -1974.4377 -1974.4377 -2292.4959 5615.7143 -6418.7855 -6074.4167 -1974.4377 0 1038800 -1974.4506 -1974.4506 -3.4276601 -121.88623 129.75249 -18.149246 -1974.4506 0 1038900 -1974.4507 -1974.4507 -8.3488311 12.185343 -12.054016 -25.177821 -1974.4507 0 1039000 -1974.4507 -1974.4507 -0.92505644 -7.2913898 3.6993765 0.81684396 -1974.4507 0 1039100 -1974.4507 -1974.4507 -2.6134501 -4.9426983 -2.6415802 -0.25607177 -1974.4507 0 1039200 -1974.4507 -1974.4507 -0.028461223 0.6059354 -1.1428436 0.45152452 -1974.4507 0 1039300 -1974.4507 -1974.4507 3.6483036e-05 -0.005742387 -0.01277651 0.018628346 -1974.4507 0 1039400 -1974.4507 -1974.4507 -0.00084332477 -0.0014799945 0.002256048 -0.0033060278 -1974.4507 0 1039500 -1974.4507 -1974.4507 2.4383649e-08 1.4884758e-07 5.2955923e-08 -1.2865255e-07 -1974.4507 0 1039597 -1974.4507 -1974.4507 -3.2801406e-08 -1.5904458e-08 -4.1329541e-08 -4.117022e-08 -1974.4507 0 Loop time of 2.77142 on 1 procs for 888 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 = -1974.43769379 -1974.45072436 -1974.45072436 Force two-norm initial, final = 9.24205 7.23145e-11 Force max component initial, final = 5.56146 3.58129e-11 Final line search alpha, max atom move = 1 3.58129e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2123 | 2.2123 | 2.2123 | 0.0 | 79.83 Neigh | 0.15499 | 0.15499 | 0.15499 | 0.0 | 5.59 Comm | 0.085035 | 0.085035 | 0.085035 | 0.0 | 3.07 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.04 Other | | 0.3178 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60109 ave 60109 max 60109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60109 Ave neighs/atom = 518.181 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 : 1039597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039597 -1974.4787 -1974.4787 -157.22245 6394.3857 -6445.4856 -420.5674 -1974.4787 0 1039600 -1974.4802 -1974.4802 -7.6539937 -55.658197 51.766015 -19.069799 -1974.4802 0 1039700 -1974.4803 -1974.4803 7.6862572 17.63193 -0.081656868 5.5084982 -1974.4803 0 1039800 -1974.4803 -1974.4803 -0.53248982 -0.70383645 -0.27427526 -0.61935776 -1974.4803 0 1039900 -1974.4803 -1974.4803 0.001050618 -0.073164656 0.056790075 0.019526435 -1974.4803 0 1040000 -1974.4803 -1974.4803 -3.7484007e-05 0.00058593576 -0.0037840084 0.0030856206 -1974.4803 0 1040100 -1974.4803 -1974.4803 -3.7670287e-05 -3.0250312e-05 -4.8223835e-05 -3.4536714e-05 -1974.4803 0 1040200 -1974.4803 -1974.4803 -3.0904264e-08 -1.825215e-08 -2.5706271e-08 -4.875437e-08 -1974.4803 0 1040252 -1974.4803 -1974.4803 1.5191547e-09 -1.8741844e-09 -3.4950258e-08 4.1381907e-08 -1974.4803 0 Loop time of 1.8299 on 1 procs for 655 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 = -1974.4786811 -1974.48026083 -1974.48026083 Force two-norm initial, final = 7.87495 7.17204e-11 Force max component initial, final = 5.58388 3.58503e-11 Final line search alpha, max atom move = 1 3.58503e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5122 | 1.5122 | 1.5122 | 0.0 | 82.64 Neigh | 0.084348 | 0.084348 | 0.084348 | 0.0 | 4.61 Comm | 0.063904 | 0.063904 | 0.063904 | 0.0 | 3.49 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.04 Other | | 0.1684 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 1040252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040252 -1973.9705 -1973.9705 2869.598 6780.1756 -5890.4562 7719.0747 -1973.9705 0 1040300 -1973.9886 -1973.9886 -103.65418 -244.76836 -114.53814 48.34397 -1973.9886 0 1040400 -1973.9893 -1973.9893 -276.1011 -440.77561 -206.9609 -180.56679 -1973.9893 0 1040500 -1973.9894 -1973.9894 -5.2507621 -8.2204517 -11.126968 3.5951331 -1973.9894 0 1040600 -1973.9894 -1973.9894 -3.9142726 3.7867238 3.6422335 -19.171775 -1973.9894 0 1040700 -1973.9894 -1973.9894 -0.64643821 -1.1248406 -0.3606921 -0.45378192 -1973.9894 0 1040800 -1973.9894 -1973.9894 0.16451929 0.41226801 0.60645126 -0.52516141 -1973.9894 0 1040900 -1973.9894 -1973.9894 0.059500591 0.15232983 0.028397408 -0.0022254612 -1973.9894 0 1041000 -1973.9894 -1973.9894 -9.2064144e-05 -0.00012465466 -1.4615599e-05 -0.00013692217 -1973.9894 0 1041100 -1973.9894 -1973.9894 4.5993687e-08 -3.065399e-07 3.2164279e-07 1.2287818e-07 -1973.9894 0 1041200 -1973.9894 -1973.9894 -7.8196084e-08 -8.5678339e-08 -2.1298184e-08 -1.2761173e-07 -1973.9894 0 1041204 -1973.9894 -1973.9894 2.8071428e-08 -1.2012665e-07 4.0277967e-07 -1.9843874e-07 -1973.9894 0 Loop time of 2.92536 on 1 procs for 952 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 = -1973.97050199 -1973.98937607 -1973.98937607 Force two-norm initial, final = 10.504 4.05796e-10 Force max component initial, final = 6.68716 3.49081e-10 Final line search alpha, max atom move = 1 3.49081e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1316 | 2.1316 | 2.1316 | 0.0 | 72.87 Neigh | 0.43326 | 0.43326 | 0.43326 | 0.0 | 14.81 Comm | 0.1187 | 0.1187 | 0.1187 | 0.0 | 4.06 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.04 Other | | 0.2403 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1041204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041204 -1972.8866 -1972.8866 6240.2585 6560.6927 -4789.8951 16949.978 -1972.8866 0 1041300 -1972.9668 -1972.9668 105.27683 159.85019 -23.037803 179.01809 -1972.9668 0 1041400 -1972.9669 -1972.9669 -3.0951006 16.051633 -7.6489588 -17.687976 -1972.9669 0 1041500 -1972.9669 -1972.9669 -3.5473644 -5.5216142 12.030117 -17.150596 -1972.9669 0 1041600 -1972.9669 -1972.9669 -15.307829 -35.276423 -1.2891655 -9.3578973 -1972.9669 0 1041700 -1972.9669 -1972.9669 -0.13815188 1.2121634 -3.6032969 1.9766778 -1972.9669 0 1041800 -1972.9669 -1972.9669 -0.38356518 -0.14340193 -1.0593474 0.052053782 -1972.9669 0 1041874 -1972.9669 -1972.9669 0.032738655 -0.056588312 0.050422757 0.10438152 -1972.9669 0 Loop time of 2.50622 on 1 procs for 670 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 = -1972.88655023 -1972.96693996 -1972.96693996 Force two-norm initial, final = 17.0129 0.000113313 Force max component initial, final = 14.6863 9.04317e-05 Final line search alpha, max atom move = 1 9.04317e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7242 | 1.7242 | 1.7242 | 0.0 | 68.80 Neigh | 0.35614 | 0.35614 | 0.35614 | 0.0 | 14.21 Comm | 0.084291 | 0.084291 | 0.084291 | 0.0 | 3.36 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.03 Other | | 0.3407 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 1041874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041874 -1971.3747 -1971.3747 8988.2887 5459.7579 -3529.7711 25034.879 -1971.3747 0 1041900 -1971.5251 -1971.5251 -859.39886 2246.6565 634.74326 -5459.5963 -1971.5251 0 1042000 -1971.5384 -1971.5384 18.919426 -214.31996 151.29706 119.78117 -1971.5384 0 1042100 -1971.5385 -1971.5385 -9.8121536 43.392413 -1.7680059 -71.060868 -1971.5385 0 1042200 -1971.5385 -1971.5385 0.012104682 13.987687 -14.029243 0.077869897 -1971.5385 0 1042300 -1971.5385 -1971.5385 -3.1268093 -7.326506 0.43350797 -2.4874298 -1971.5385 0 1042400 -1971.5385 -1971.5385 -0.091613035 1.1276845 -1.7718878 0.36936415 -1971.5385 0 1042500 -1971.5385 -1971.5385 0.94840741 -0.73243177 5.0567284 -1.4790744 -1971.5385 0 1042600 -1971.5385 -1971.5385 0.11029022 0.36520196 -0.36392271 0.3295914 -1971.5385 0 1042700 -1971.5385 -1971.5385 1.4935876e-05 -9.4242633e-06 -9.947142e-06 6.4179033e-05 -1971.5385 0 1042800 -1971.5385 -1971.5385 -6.1021791e-08 -2.5893169e-07 2.7714127e-07 -2.0127495e-07 -1971.5385 0 1042868 -1971.5385 -1971.5385 -2.2651533e-09 2.9696339e-07 -2.6051825e-08 -2.7770703e-07 -1971.5385 0 Loop time of 3.70721 on 1 procs for 994 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 = -1971.37468003 -1971.5385149 -1971.5385149 Force two-norm initial, final = 23.5432 3.68369e-10 Force max component initial, final = 21.6984 2.57514e-10 Final line search alpha, max atom move = 1 2.57514e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6805 | 2.6805 | 2.6805 | 0.0 | 72.30 Neigh | 0.60411 | 0.60411 | 0.60411 | 0.0 | 16.30 Comm | 0.14083 | 0.14083 | 0.14083 | 0.0 | 3.80 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.03 Other | | 0.2804 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 248 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 : 1042868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042868 -1969.6689 -1969.6689 10636.042 3965.9718 -2335.7097 30277.865 -1969.6689 0 1042900 -1969.8797 -1969.8797 -1730.7839 -1675.4053 16.752164 -3533.6987 -1969.8797 0 1043000 -1969.8946 -1969.8946 109.73312 -183.75048 436.24854 76.701301 -1969.8946 0 1043100 -1969.8947 -1969.8947 -21.633704 -47.128762 1.0638918 -18.836242 -1969.8947 0 1043200 -1969.8947 -1969.8947 17.734012 12.945807 32.826959 7.4292704 -1969.8947 0 1043300 -1969.8947 -1969.8947 -0.012439718 0.87056442 -1.113541 0.20565741 -1969.8947 0 1043400 -1969.8947 -1969.8947 -0.059674658 -0.24336938 -0.011743901 0.076089309 -1969.8947 0 1043500 -1969.8947 -1969.8947 -0.31590353 -0.11085668 -0.33751478 -0.49933912 -1969.8947 0 1043600 -1969.8947 -1969.8947 -0.076664505 -0.087574682 -0.06481829 -0.077600543 -1969.8947 0 1043700 -1969.8947 -1969.8947 -0.0029173253 -0.0026194211 -0.0040434775 -0.0020890773 -1969.8947 0 1043800 -1969.8947 -1969.8947 -1.1999041e-06 -1.2071627e-05 1.0484891e-05 -2.0129765e-06 -1969.8947 0 1043900 -1969.8947 -1969.8947 3.3103942e-08 -1.0604371e-07 1.9161239e-07 1.3743141e-08 -1969.8947 0 1043910 -1969.8947 -1969.8947 9.05421e-08 5.127209e-08 1.8503075e-07 3.5323459e-08 -1969.8947 0 Loop time of 3.5122 on 1 procs for 1042 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 = -1969.66887413 -1969.89468141 -1969.89468141 Force two-norm initial, final = 27.9053 1.74577e-10 Force max component initial, final = 26.2553 1.60547e-10 Final line search alpha, max atom move = 1 1.60547e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6938 | 2.6938 | 2.6938 | 0.0 | 76.70 Neigh | 0.4204 | 0.4204 | 0.4204 | 0.0 | 11.97 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 3.17 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.04 Other | | 0.285 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 244 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043910 -1967.959 -1967.959 11238.15 2565.9425 -1396.3013 32544.808 -1967.959 0 1044000 -1968.2073 -1968.2073 -411.38213 -745.47638 -194.94055 -293.72946 -1968.2073 0 1044100 -1968.209 -1968.209 -13.610703 -24.869919 -13.245583 -2.7166072 -1968.209 0 1044200 -1968.209 -1968.209 -111.18906 -111.9696 -237.3487 15.75113 -1968.209 0 1044300 -1968.209 -1968.209 7.1384632 10.444451 1.5252717 9.4456665 -1968.209 0 1044400 -1968.209 -1968.209 1.5511656 0.89835144 1.5579402 2.1972052 -1968.209 0 1044500 -1968.209 -1968.209 0.050231826 0.16463569 0.045277964 -0.059218177 -1968.209 0 1044600 -1968.209 -1968.209 -0.0075623318 -0.0030578234 -0.0014006795 -0.018228493 -1968.209 0 1044700 -1968.209 -1968.209 -4.2192707e-05 -0.0010759997 0.0014424281 -0.00049300656 -1968.209 0 1044800 -1968.209 -1968.209 -2.2872283e-06 -7.8465156e-07 -4.9559113e-06 -1.1211221e-06 -1968.209 0 1044900 -1968.209 -1968.209 -1.20001e-07 -1.8438887e-07 -9.611136e-08 -7.9502782e-08 -1968.209 0 1044921 -1968.209 -1968.209 2.8012952e-08 1.1019003e-08 3.0883484e-08 4.2136369e-08 -1968.209 0 Loop time of 2.84363 on 1 procs for 1011 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 = -1967.95902169 -1968.20901977 -1968.20901977 Force two-norm initial, final = 29.7501 6.91623e-11 Force max component initial, final = 28.2375 3.65563e-11 Final line search alpha, max atom move = 1 3.65563e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1765 | 2.1765 | 2.1765 | 0.0 | 76.54 Neigh | 0.31375 | 0.31375 | 0.31375 | 0.0 | 11.03 Comm | 0.10207 | 0.10207 | 0.10207 | 0.0 | 3.59 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.04 Other | | 0.2499 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 222 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 : 1044921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044921 -1966.3626 -1966.3626 10661.298 909.02995 -798.64377 31873.507 -1966.3626 0 1045000 -1966.5961 -1966.5961 -136.65519 -245.0695 -3.0156294 -161.88044 -1966.5961 0 1045100 -1966.5986 -1966.5986 7.6282811 23.239686 21.32969 -21.684533 -1966.5986 0 1045200 -1966.5988 -1966.5988 0.5499622 -1.4146702 -2.2136508 5.2782076 -1966.5988 0 1045300 -1966.5988 -1966.5988 5.0577116 -7.3591596 7.8987417 14.633553 -1966.5988 0 1045400 -1966.5988 -1966.5988 -1.5962687 -4.2590655 -3.4164737 2.8867332 -1966.5988 0 1045500 -1966.5988 -1966.5988 -0.52231686 -2.1115747 -0.084952685 0.62957681 -1966.5988 0 1045600 -1966.5988 -1966.5988 0.4304959 0.7386593 0.20869007 0.34413833 -1966.5988 0 1045700 -1966.5988 -1966.5988 -0.030803076 -0.015169906 0.019919633 -0.097158954 -1966.5988 0 1045800 -1966.5988 -1966.5988 -0.24214896 -0.20500685 -0.25540962 -0.26603043 -1966.5988 0 1045900 -1966.5988 -1966.5988 -0.010282384 -0.07216198 0.1061268 -0.064811969 -1966.5988 0 1046000 -1966.5988 -1966.5988 0.015800174 0.02852831 0.020949092 -0.0020768791 -1966.5988 0 1046032 -1966.5988 -1966.5988 0.093495181 0.13144032 0.071664903 0.077380316 -1966.5988 0 Loop time of 3.72695 on 1 procs for 1111 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 = -1966.36255236 -1966.59879289 -1966.59879289 Force two-norm initial, final = 29.0378 0.000147291 Force max component initial, final = 27.6727 0.000114203 Final line search alpha, max atom move = 1 0.000114203 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7867 | 2.7867 | 2.7867 | 0.0 | 74.77 Neigh | 0.54292 | 0.54292 | 0.54292 | 0.0 | 14.57 Comm | 0.10833 | 0.10833 | 0.10833 | 0.0 | 2.91 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.04 Other | | 0.2874 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 1046032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046032 -1964.9244 -1964.9244 9829.5889 10.119351 -406.82001 29885.467 -1964.9244 0 1046100 -1965.1238 -1965.1238 220.22761 673.41468 -120.48214 107.75029 -1965.1238 0 1046200 -1965.1294 -1965.1294 -75.107272 -272.39421 142.47706 -95.404669 -1965.1294 0 1046300 -1965.1295 -1965.1295 -99.318365 -181.18241 -47.933142 -68.83954 -1965.1295 0 1046400 -1965.1295 -1965.1295 -4.3908694 -10.712356 6.5598126 -9.0200653 -1965.1295 0 1046500 -1965.1295 -1965.1295 -8.0607203 -23.446662 -1.6921031 0.95660422 -1965.1295 0 1046571 -1965.1295 -1965.1295 0.060262601 0.11667306 0.021912521 0.042202225 -1965.1295 0 Loop time of 1.78937 on 1 procs for 539 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 = -1964.92444565 -1965.12951142 -1965.12951142 Force two-norm initial, final = 27.1845 0.000111856 Force max component initial, final = 25.9632 0.000101433 Final line search alpha, max atom move = 1 0.000101433 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1886 | 1.1886 | 1.1886 | 0.0 | 66.43 Neigh | 0.38436 | 0.38436 | 0.38436 | 0.0 | 21.48 Comm | 0.075699 | 0.075699 | 0.075699 | 0.0 | 4.23 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.04 Other | | 0.1399 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 1046571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046571 -1963.6648 -1963.6648 8806.7095 -489.14317 -157.97984 27067.252 -1963.6648 0 1046600 -1963.8193 -1963.8193 -2580.4646 -3392.5056 5387.6242 -9736.5122 -1963.8193 0 1046700 -1963.8318 -1963.8318 -74.264978 -334.37557 85.418701 26.161937 -1963.8318 0 1046800 -1963.8322 -1963.8322 -14.864367 -4.0960106 3.1243699 -43.62146 -1963.8322 0 1046900 -1963.8322 -1963.8322 -62.930324 1.9700815 -78.438164 -112.32289 -1963.8322 0 1047000 -1963.8322 -1963.8322 0.76799851 1.4219361 0.37035075 0.51170865 -1963.8322 0 1047100 -1963.8322 -1963.8322 0.0092313682 0.013373887 0.0063698101 0.0079504081 -1963.8322 0 1047114 -1963.8322 -1963.8322 0.0074467347 0.0091134097 0.0053932714 0.007833523 -1963.8322 0 Loop time of 1.76783 on 1 procs for 543 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 = -1963.6648396 -1963.83223535 -1963.83223535 Force two-norm initial, final = 24.597 1.56658e-05 Force max component initial, final = 23.5293 7.9274e-06 Final line search alpha, max atom move = 1 7.9274e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1611 | 1.1611 | 1.1611 | 0.0 | 65.68 Neigh | 0.42744 | 0.42744 | 0.42744 | 0.0 | 24.18 Comm | 0.078501 | 0.078501 | 0.078501 | 0.0 | 4.44 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.03 Other | | 0.1 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 243 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 : 1047114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047114 -1963.8326 -1963.8326 -2.1614665 -0.50476842 0.79536981 -6.775001 -1963.8326 0 1047200 -1963.8326 -1963.8326 -0.0014403001 -0.010891082 0.0027077691 0.0038624125 -1963.8326 0 1047300 -1963.8326 -1963.8326 -0.001159959 0.00087106469 -0.0063538146 0.0020028729 -1963.8326 0 1047400 -1963.8326 -1963.8326 -0.0023898056 -0.0044836135 -0.00020713127 -0.0024786719 -1963.8326 0 1047500 -1963.8326 -1963.8326 -1.1517715e-07 2.4134352e-07 -5.2764695e-07 -5.9228018e-08 -1963.8326 0 1047589 -1963.8326 -1963.8326 2.5049255e-08 1.4987138e-08 5.4970029e-08 5.1905991e-09 -1963.8326 0 Loop time of 1.50248 on 1 procs for 475 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 = -1963.83259423 -1963.83259424 -1963.83259424 Force two-norm initial, final = 0.00620782 6.30604e-11 Force max component initial, final = 0.00589283 4.78123e-11 Final line search alpha, max atom move = 1 4.78123e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 82.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06263 | 0.06263 | 0.06263 | 0.0 | 4.17 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.04 Other | | 0.1987 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047589 -1962.5864 -1962.5864 7621.9922 -843.55164 -44.593412 23754.122 -1962.5864 0 1047600 -1962.6904 -1962.6904 -799.39782 -432.04554 -808.20009 -1157.9478 -1962.6904 0 1047700 -1962.7143 -1962.7143 -43.515126 -56.472478 -52.726606 -21.346295 -1962.7143 0 1047800 -1962.7152 -1962.7152 25.126158 -98.961303 83.757476 90.582301 -1962.7152 0 1047900 -1962.7152 -1962.7152 -9.2179639 -42.217062 -0.46417959 15.02735 -1962.7152 0 1048000 -1962.7152 -1962.7152 1.649609 -4.2218466 1.9522557 7.2184179 -1962.7152 0 1048100 -1962.7152 -1962.7152 0.37005045 2.546649 0.06465623 -1.5011539 -1962.7152 0 1048200 -1962.7152 -1962.7152 0.083249052 0.082864298 0.098923497 0.067959361 -1962.7152 0 1048300 -1962.7152 -1962.7152 0.00032961263 0.00017463189 0.00040893933 0.00040526667 -1962.7152 0 1048400 -1962.7152 -1962.7152 5.0215154e-07 -1.8939622e-06 4.7934803e-06 -1.3930635e-06 -1962.7152 0 1048489 -1962.7152 -1962.7152 -3.1766058e-08 -2.3271039e-08 -5.1711264e-09 -6.6856009e-08 -1962.7152 0 Loop time of 2.70636 on 1 procs for 900 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 = -1962.5864028 -1962.7151803 -1962.7151803 Force two-norm initial, final = 21.5774 8.91176e-11 Force max component initial, final = 20.6611 5.81503e-11 Final line search alpha, max atom move = 1 5.81503e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9499 | 1.9499 | 1.9499 | 0.0 | 72.05 Neigh | 0.42915 | 0.42915 | 0.42915 | 0.0 | 15.86 Comm | 0.098505 | 0.098505 | 0.098505 | 0.0 | 3.64 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.016741 | 0.016741 | 0.016741 | 0.0 | 0.62 Other | | 0.2118 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 1048489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048489 -1961.679 -1961.679 6391.9808 -1085.7197 73.748822 20187.913 -1961.679 0 1048500 -1961.7549 -1961.7549 -795.46355 -402.3098 -894.3646 -1089.7162 -1961.7549 0 1048600 -1961.7731 -1961.7731 -21.656113 -21.245304 -76.887937 33.1649 -1961.7731 0 1048700 -1961.7731 -1961.7731 18.184199 69.606279 -26.325456 11.271773 -1961.7731 0 1048800 -1961.7732 -1961.7732 -1.7130491 8.3188509 -10.083671 -3.3743275 -1961.7732 0 1048900 -1961.7732 -1961.7732 -0.15256626 -11.515276 6.7651919 4.2923855 -1961.7732 0 1049000 -1961.7732 -1961.7732 5.1602557 7.6011885 -1.2141338 9.0937123 -1961.7732 0 1049100 -1961.7732 -1961.7732 0.015586164 0.024416179 -0.045180203 0.067522516 -1961.7732 0 1049200 -1961.7732 -1961.7732 -0.00047996006 -0.0035126 -0.0034750861 0.0055478059 -1961.7732 0 1049300 -1961.7732 -1961.7732 -2.0192038e-06 -9.2141172e-05 9.3513288e-05 -7.4297278e-06 -1961.7732 0 1049400 -1961.7732 -1961.7732 2.0915681e-07 2.0726551e-07 5.2959898e-07 -1.0939404e-07 -1961.7732 0 1049495 -1961.7732 -1961.7732 5.1164132e-08 -5.7079834e-08 9.194404e-08 1.1862819e-07 -1961.7732 0 Loop time of 2.34577 on 1 procs for 1006 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 = -1961.67897741 -1961.77315647 -1961.77315647 Force two-norm initial, final = 18.3465 1.49011e-10 Force max component initial, final = 17.5683 1.03235e-10 Final line search alpha, max atom move = 1 1.03235e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8969 | 1.8969 | 1.8969 | 0.0 | 80.86 Neigh | 0.1745 | 0.1745 | 0.1745 | 0.0 | 7.44 Comm | 0.074269 | 0.074269 | 0.074269 | 0.0 | 3.17 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.05 Other | | 0.1988 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1049495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049495 -1960.9326 -1960.9326 5229.1178 -1090.7067 55.177211 16722.883 -1960.9326 0 1049500 -1960.9728 -1960.9728 -9854.5653 -9181.7258 -8025.9608 -12356.009 -1960.9728 0 1049600 -1960.9976 -1960.9976 77.439861 210.60811 -38.845302 60.556773 -1960.9976 0 1049700 -1960.9979 -1960.9979 -22.001914 -36.755629 -45.878482 16.628367 -1960.9979 0 1049800 -1960.9979 -1960.9979 42.734338 42.246938 49.983569 35.972506 -1960.9979 0 1049900 -1960.9979 -1960.9979 0.45014752 -0.33732321 0.75748764 0.93027813 -1960.9979 0 1050000 -1960.9979 -1960.9979 0.17239287 0.23292755 0.19560641 0.088644666 -1960.9979 0 1050100 -1960.9979 -1960.9979 0.0040872668 0.073162116 0.00096691493 -0.06186723 -1960.9979 0 1050200 -1960.9979 -1960.9979 -0.011929467 -0.0057876598 -0.014344697 -0.015656043 -1960.9979 0 1050300 -1960.9979 -1960.9979 -0.0086155561 -0.0087337442 -0.0059044997 -0.011208424 -1960.9979 0 1050400 -1960.9979 -1960.9979 -2.5193537e-05 -3.1460188e-05 -4.190593e-05 -2.2144917e-06 -1960.9979 0 1050500 -1960.9979 -1960.9979 4.3042237e-07 7.7676325e-07 7.1725979e-08 4.4277787e-07 -1960.9979 0 1050517 -1960.9979 -1960.9979 -2.9504205e-07 -3.3862358e-07 -8.025517e-08 -4.6624741e-07 -1960.9979 0 Loop time of 3.65599 on 1 procs for 1022 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 = -1960.93258028 -1960.99790382 -1960.99790382 Force two-norm initial, final = 15.2003 5.45037e-10 Force max component initial, final = 14.5594 4.0593e-10 Final line search alpha, max atom move = 1 4.0593e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7282 | 2.7282 | 2.7282 | 0.0 | 74.62 Neigh | 0.41659 | 0.41659 | 0.41659 | 0.0 | 11.39 Comm | 0.13045 | 0.13045 | 0.13045 | 0.0 | 3.57 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.03 Other | | 0.3792 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 180 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 : 1050517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050517 -1960.3392 -1960.3392 4050.8277 -1157.8928 9.7608482 13300.615 -1960.3392 0 1050600 -1960.3804 -1960.3804 -396.03156 -1027.5063 -314.52258 153.93415 -1960.3804 0 1050700 -1960.3812 -1960.3812 -18.185097 -39.597008 -17.574943 2.6166591 -1960.3812 0 1050800 -1960.3812 -1960.3812 1.4270663 10.187409 -4.2205421 -1.6856676 -1960.3812 0 1050900 -1960.3812 -1960.3812 6.1952348 3.7064609 11.166114 3.7131294 -1960.3812 0 1051000 -1960.3812 -1960.3812 -0.77825311 -0.020331218 -0.37078866 -1.9436394 -1960.3812 0 1051100 -1960.3812 -1960.3812 -0.39027747 -0.63283168 0.77118876 -1.3091895 -1960.3812 0 1051200 -1960.3812 -1960.3812 -0.22429576 -0.6426805 -0.37216727 0.34196047 -1960.3812 0 1051300 -1960.3812 -1960.3812 0.24100723 0.27454464 0.17067438 0.27780265 -1960.3812 0 1051400 -1960.3812 -1960.3812 0.00063680715 0.00051046008 0.00064804632 0.00075191505 -1960.3812 0 1051500 -1960.3812 -1960.3812 1.1022752e-05 5.0969468e-06 2.091845e-05 7.0528596e-06 -1960.3812 0 1051581 -1960.3812 -1960.3812 -2.9043011e-08 -1.0667678e-07 -5.580174e-08 7.5349483e-08 -1960.3812 0 Loop time of 3.26404 on 1 procs for 1064 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 = -1960.33915174 -1960.3811599 -1960.3811599 Force two-norm initial, final = 12.1066 3.20021e-10 Force max component initial, final = 11.5843 9.29426e-11 Final line search alpha, max atom move = 1 9.29426e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5336 | 2.5336 | 2.5336 | 0.0 | 77.62 Neigh | 0.34968 | 0.34968 | 0.34968 | 0.0 | 10.71 Comm | 0.11277 | 0.11277 | 0.11277 | 0.0 | 3.45 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.04 Other | | 0.2664 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1051581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051581 -1959.8891 -1959.8891 3120.1474 -804.69794 46.401681 10118.738 -1959.8891 0 1051600 -1959.9106 -1959.9106 -2495.597 -3352.0782 -2382.7938 -1751.9191 -1959.9106 0 1051700 -1959.9135 -1959.9135 -70.145859 -38.943776 -98.073631 -73.420171 -1959.9135 0 1051800 -1959.9137 -1959.9137 -9.550125 -2.2537593 7.0407857 -33.437401 -1959.9137 0 1051900 -1959.9137 -1959.9137 0.6140275 1.412133 0.96457584 -0.53462636 -1959.9137 0 1052000 -1959.9137 -1959.9137 0.19656314 0.0021340078 0.34494841 0.24260699 -1959.9137 0 1052100 -1959.9137 -1959.9137 -0.095511535 -0.1001814 -0.024595229 -0.16175798 -1959.9137 0 1052154 -1959.9137 -1959.9137 0.0038045168 -0.07660627 -0.10574354 0.19376336 -1959.9137 0 Loop time of 2.17647 on 1 procs for 573 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 = -1959.88912848 -1959.91369924 -1959.91369924 Force two-norm initial, final = 9.20062 0.000335295 Force max component initial, final = 8.81571 0.000168813 Final line search alpha, max atom move = 1 0.000168813 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5369 | 1.5369 | 1.5369 | 0.0 | 70.62 Neigh | 0.39495 | 0.39495 | 0.39495 | 0.0 | 18.15 Comm | 0.096829 | 0.096829 | 0.096829 | 0.0 | 4.45 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.03 Other | | 0.1468 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 1052154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052154 -1959.5766 -1959.5766 2078.637 -666.57181 53.65993 6848.823 -1959.5766 0 1052200 -1959.5879 -1959.5879 -597.71692 -878.0784 -116.82383 -798.24853 -1959.5879 0 1052300 -1959.5884 -1959.5884 -66.697503 -89.334516 -91.087114 -19.670878 -1959.5884 0 1052400 -1959.5884 -1959.5884 -0.32291429 -0.93144186 11.022371 -11.059672 -1959.5884 0 1052500 -1959.5884 -1959.5884 -2.8666728 -3.5134977 -2.1046895 -2.9818311 -1959.5884 0 1052600 -1959.5884 -1959.5884 2.0206723 4.335804 -0.7131928 2.4394058 -1959.5884 0 1052700 -1959.5884 -1959.5884 -0.079976761 -0.11868543 -0.22043457 0.099189709 -1959.5884 0 1052800 -1959.5884 -1959.5884 -0.0050595666 -0.017423003 -0.001765432 0.0040097353 -1959.5884 0 1052900 -1959.5884 -1959.5884 -0.00015828745 -2.9909126e-05 -0.00029316717 -0.00015178605 -1959.5884 0 1052934 -1959.5884 -1959.5884 -5.6482738e-07 -8.2399674e-07 -2.2575911e-07 -6.4472629e-07 -1959.5884 0 Loop time of 1.67093 on 1 procs for 780 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 = -1959.57657357 -1959.58841315 -1959.58841315 Force two-norm initial, final = 6.24527 9.43662e-10 Force max component initial, final = 5.96831 7.1819e-10 Final line search alpha, max atom move = 1 7.1819e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2165 | 1.2165 | 1.2165 | 0.0 | 72.81 Neigh | 0.22541 | 0.22541 | 0.22541 | 0.0 | 13.49 Comm | 0.050342 | 0.050342 | 0.050342 | 0.0 | 3.01 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.05 Other | | 0.1776 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 1052934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052934 -1959.3978 -1959.3978 1172.3445 -426.62754 16.278464 3927.3825 -1959.3978 0 1053000 -1959.4016 -1959.4016 -63.866339 91.634236 48.544978 -331.77823 -1959.4016 0 1053100 -1959.4017 -1959.4017 1.0682445 -3.3773298 7.11521 -0.53314666 -1959.4017 0 1053200 -1959.4017 -1959.4017 -0.65241979 -0.79470065 -2.8394383 1.6768795 -1959.4017 0 1053300 -1959.4017 -1959.4017 0.68637826 0.52949264 0.540641 0.98900115 -1959.4017 0 1053400 -1959.4017 -1959.4017 -0.070228511 -0.039517266 0.25920328 -0.43037155 -1959.4017 0 1053500 -1959.4017 -1959.4017 0.0016820485 0.0051016918 -0.017606862 0.017551316 -1959.4017 0 1053600 -1959.4017 -1959.4017 4.0968951e-06 -1.1428959e-05 5.0017721e-05 -2.6298077e-05 -1959.4017 0 1053611 -1959.4017 -1959.4017 7.3712809e-06 -2.7006128e-05 1.2539328e-05 3.6580643e-05 -1959.4017 0 Loop time of 2.35176 on 1 procs for 677 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 = -1959.39780665 -1959.40173287 -1959.40173287 Force two-norm initial, final = 3.58394 5.32266e-08 Force max component initial, final = 3.42304 3.18831e-08 Final line search alpha, max atom move = 1 3.18831e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7667 | 1.7667 | 1.7667 | 0.0 | 75.12 Neigh | 0.27075 | 0.27075 | 0.27075 | 0.0 | 11.51 Comm | 0.0505 | 0.0505 | 0.0505 | 0.0 | 2.15 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.03 Other | | 0.2628 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59848 ave 59848 max 59848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59848 Ave neighs/atom = 515.931 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 : 1053611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053611 -1959.3484 -1959.3484 416.79073 58.839478 17.180037 1174.3527 -1959.3484 0 1053700 -1959.3487 -1959.3487 -4.4673656 -18.871104 4.850502 0.61850503 -1959.3487 0 1053800 -1959.3487 -1959.3487 -0.30922124 0.76909157 -0.64970828 -1.047047 -1959.3487 0 1053900 -1959.3487 -1959.3487 -2.6322382 -2.5920759 -4.6459324 -0.65870628 -1959.3487 0 1054000 -1959.3487 -1959.3487 -0.095568994 -0.13184339 0.12401694 -0.27888053 -1959.3487 0 1054100 -1959.3487 -1959.3487 -0.010731926 0.0049173012 -0.014948534 -0.022164545 -1959.3487 0 1054200 -1959.3487 -1959.3487 -0.018521659 -0.036163546 0.0039184607 -0.023319892 -1959.3487 0 1054300 -1959.3487 -1959.3487 -0.012036945 -0.026924634 -0.034085686 0.024899485 -1959.3487 0 1054400 -1959.3487 -1959.3487 5.97938e-07 2.905076e-05 -2.9258045e-05 2.0010995e-06 -1959.3487 0 1054428 -1959.3487 -1959.3487 -1.2360126e-07 -4.3430512e-08 -2.3195562e-07 -9.5417635e-08 -1959.3487 0 Loop time of 1.66276 on 1 procs for 817 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 = -1959.34840161 -1959.34873576 -1959.34873576 Force two-norm initial, final = 1.06306 3.03998e-10 Force max component initial, final = 1.02364 2.02194e-10 Final line search alpha, max atom move = 1 2.02194e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.226 | 1.226 | 1.226 | 0.0 | 73.73 Neigh | 0.21783 | 0.21783 | 0.21783 | 0.0 | 13.10 Comm | 0.089458 | 0.089458 | 0.089458 | 0.0 | 5.38 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.05 Other | | 0.1284 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054428 -1959.4282 -1959.4282 -624.71411 68.879711 -181.34853 -1761.6735 -1959.4282 0 1054500 -1959.4289 -1959.4289 -13.570581 -10.333583 -77.460093 47.081932 -1959.4289 0 1054600 -1959.4289 -1959.4289 9.121051 6.5804417 12.542541 8.2401698 -1959.4289 0 1054700 -1959.4289 -1959.4289 -1.3150341 -1.931058 -2.1792909 0.16524645 -1959.4289 0 1054800 -1959.4289 -1959.4289 0.06667548 0.11130504 0.046407155 0.042314247 -1959.4289 0 1054900 -1959.4289 -1959.4289 0.00063294921 0.0005840582 0.0035122965 -0.0021975071 -1959.4289 0 1055000 -1959.4289 -1959.4289 6.4498346e-07 1.117673e-05 1.824414e-05 -2.748592e-05 -1959.4289 0 1055100 -1959.4289 -1959.4289 -3.0770827e-06 -7.5324131e-06 -8.7753108e-06 7.0764757e-06 -1959.4289 0 1055200 -1959.4289 -1959.4289 1.8125496e-07 5.6220413e-07 7.9607303e-08 -9.8046543e-08 -1959.4289 0 1055229 -1959.4289 -1959.4289 -3.9778064e-08 -3.6838937e-08 -3.9587105e-08 -4.2908149e-08 -1959.4289 0 Loop time of 1.72103 on 1 procs for 801 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 = -1959.42816951 -1959.42893632 -1959.42893632 Force two-norm initial, final = 1.60169 9.52991e-11 Force max component initial, final = 1.53564 3.74025e-11 Final line search alpha, max atom move = 1 3.74025e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3699 | 1.3699 | 1.3699 | 0.0 | 79.60 Neigh | 0.15345 | 0.15345 | 0.15345 | 0.0 | 8.92 Comm | 0.05635 | 0.05635 | 0.05635 | 0.0 | 3.27 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.05 Other | | 0.1403 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 96 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 : 1055229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055229 -1959.6381 -1959.6381 -1337.5124 428.67107 -74.95479 -4366.2534 -1959.6381 0 1055300 -1959.6431 -1959.6431 -103.44478 -101.20624 -218.68965 9.561544 -1959.6431 0 1055400 -1959.6432 -1959.6432 3.3115625 -1.5852936 6.0309205 5.4890606 -1959.6432 0 1055500 -1959.6432 -1959.6432 12.626811 13.220937 21.294218 3.3652779 -1959.6432 0 1055600 -1959.6432 -1959.6432 0.061760659 -0.053731263 -0.0097014417 0.24871468 -1959.6432 0 1055700 -1959.6432 -1959.6432 0.02436612 0.053347644 0.069362645 -0.04961193 -1959.6432 0 1055800 -1959.6432 -1959.6432 -0.016306113 0.015347025 -0.019738591 -0.044526773 -1959.6432 0 1055900 -1959.6432 -1959.6432 -0.001731133 -0.0010448592 -0.0026620339 -0.001486506 -1959.6432 0 1056000 -1959.6432 -1959.6432 -5.9624839e-06 -1.9672532e-06 -1.9692381e-06 -1.3950961e-05 -1959.6432 0 1056100 -1959.6432 -1959.6432 1.8578632e-07 9.703228e-08 1.7982052e-07 2.8050615e-07 -1959.6432 0 1056111 -1959.6432 -1959.6432 6.8509833e-08 9.6323218e-08 2.5823165e-07 -1.4902536e-07 -1959.6432 0 Loop time of 1.767 on 1 procs for 882 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 = -1959.63814093 -1959.64322491 -1959.64322491 Force two-norm initial, final = 3.97894 3.12475e-10 Force max component initial, final = 3.80585 2.25066e-10 Final line search alpha, max atom move = 1 2.25066e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3268 | 1.3268 | 1.3268 | 0.0 | 75.09 Neigh | 0.19808 | 0.19808 | 0.19808 | 0.0 | 11.21 Comm | 0.071125 | 0.071125 | 0.071125 | 0.0 | 4.03 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.05 Other | | 0.1699 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 184 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 : 1056111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056111 -1959.9837 -1959.9837 -2193.1497 537.6452 -71.049238 -7046.0452 -1959.9837 0 1056200 -1959.9969 -1959.9969 -97.5396 -56.847473 -247.54466 11.773338 -1959.9969 0 1056300 -1959.9971 -1959.9971 -11.038184 -4.8694854 -2.3264327 -25.918633 -1959.9971 0 1056400 -1959.9971 -1959.9971 -3.9844764 1.7398212 -24.926309 11.233059 -1959.9971 0 1056500 -1959.9971 -1959.9971 -0.51694871 -0.73639889 -0.33720282 -0.47724442 -1959.9971 0 1056600 -1959.9971 -1959.9971 -0.1215879 -0.47006437 -0.89943211 1.0047328 -1959.9971 0 1056700 -1959.9971 -1959.9971 -0.11476114 -0.15991932 -0.075724666 -0.10863944 -1959.9971 0 1056800 -1959.9971 -1959.9971 0.0040179322 0.059671038 0.0081771294 -0.05579437 -1959.9971 0 1056900 -1959.9971 -1959.9971 -0.000410818 -0.00078262172 -1.1890876e-05 -0.00043794141 -1959.9971 0 1057000 -1959.9971 -1959.9971 -1.0951193e-06 9.721732e-06 -4.3835271e-06 -8.6235628e-06 -1959.9971 0 1057100 -1959.9971 -1959.9971 -4.9758058e-08 1.2450478e-07 -2.5089925e-07 -2.2879709e-08 -1959.9971 0 1057129 -1959.9971 -1959.9971 2.5787353e-09 1.4387471e-08 1.6766511e-09 -8.3279161e-09 -1959.9971 0 Loop time of 1.93093 on 1 procs for 1018 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 = -1959.98366529 -1959.99710844 -1959.99710844 Force two-norm initial, final = 6.40859 3.29254e-11 Force max component initial, final = 6.141 1.2537e-11 Final line search alpha, max atom move = 1 1.2537e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4519 | 1.4519 | 1.4519 | 0.0 | 75.19 Neigh | 0.22239 | 0.22239 | 0.22239 | 0.0 | 11.52 Comm | 0.097519 | 0.097519 | 0.097519 | 0.0 | 5.05 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.06 Other | | 0.1577 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 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 : 1057129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057129 -1960.4684 -1960.4684 -3007.7283 762.10933 -18.625148 -9766.669 -1960.4684 0 1057200 -1960.4937 -1960.4937 -361.63457 -588.43832 21.81674 -518.28214 -1960.4937 0 1057300 -1960.4944 -1960.4944 -82.429908 -143.31864 -120.93504 16.963953 -1960.4944 0 1057400 -1960.4944 -1960.4944 -3.3201381 -3.7011036 -5.5418945 -0.7174163 -1960.4944 0 1057500 -1960.4944 -1960.4944 -3.2413378 6.354173 -18.811217 2.7330301 -1960.4944 0 1057600 -1960.4944 -1960.4944 1.46148 2.0737287 -0.13432297 2.4450342 -1960.4944 0 1057700 -1960.4944 -1960.4944 -0.15769381 -0.53595009 -0.80878074 0.87164941 -1960.4944 0 1057800 -1960.4944 -1960.4944 -0.40592163 -0.32825441 -1.4844503 0.59493983 -1960.4944 0 1057880 -1960.4944 -1960.4944 0.056098166 -0.093948988 0.038094359 0.22414913 -1960.4944 0 Loop time of 2.05798 on 1 procs for 751 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 = -1960.4684265 -1960.49441237 -1960.49441237 Force two-norm initial, final = 8.87825 0.000363705 Force max component initial, final = 8.51061 0.000195321 Final line search alpha, max atom move = 1 0.000195321 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5566 | 1.5566 | 1.5566 | 0.0 | 75.64 Neigh | 0.3233 | 0.3233 | 0.3233 | 0.0 | 15.71 Comm | 0.052706 | 0.052706 | 0.052706 | 0.0 | 2.56 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.04 Other | | 0.1244 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 210 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 : 1057880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057880 -1961.0995 -1961.0995 -3846.0097 875.49082 -23.624888 -12389.895 -1961.0995 0 1057900 -1961.1359 -1961.1359 -457.23333 -756.29078 -563.41669 -51.992501 -1961.1359 0 1058000 -1961.1421 -1961.1421 69.942871 -436.2196 637.08905 8.9591565 -1961.1421 0 1058100 -1961.1422 -1961.1422 -54.484508 -36.095646 -50.131157 -77.226722 -1961.1422 0 1058200 -1961.1422 -1961.1422 -0.1473957 7.0815343 -2.3327513 -5.1909702 -1961.1422 0 1058300 -1961.1422 -1961.1422 0.37393948 4.3492207 2.9504835 -6.1778857 -1961.1422 0 1058400 -1961.1422 -1961.1422 -0.45134808 -0.46717499 -0.35339237 -0.53347689 -1961.1422 0 1058500 -1961.1422 -1961.1422 -0.24139175 0.15843296 -0.81944085 -0.063167353 -1961.1422 0 1058598 -1961.1422 -1961.1422 0.057964403 -0.44364677 -0.97540685 1.5929468 -1961.1422 0 Loop time of 2.62898 on 1 procs for 718 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 = -1961.09950294 -1961.14223089 -1961.14223089 Force two-norm initial, final = 11.2597 0.00167839 Force max component initial, final = 10.7937 0.00138772 Final line search alpha, max atom move = 1 0.00138772 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8662 | 1.8662 | 1.8662 | 0.0 | 70.99 Neigh | 0.42518 | 0.42518 | 0.42518 | 0.0 | 16.17 Comm | 0.082433 | 0.082433 | 0.082433 | 0.0 | 3.14 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.03 Other | | 0.2542 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 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 : 1058598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058598 -1961.8861 -1961.8861 -4639.3657 1003.1283 10.714286 -14931.94 -1961.8861 0 1058600 -1961.8899 -1961.8899 -2540.9112 -3809.7506 -3665.3994 -147.58373 -1961.8899 0 1058700 -1961.9491 -1961.9491 55.02961 417.41813 49.365883 -301.69519 -1961.9491 0 1058800 -1961.9497 -1961.9497 -71.237686 -100.18745 -46.490563 -67.035044 -1961.9497 0 1058900 -1961.9498 -1961.9498 -0.80424025 3.3919834 -0.23803236 -5.5666718 -1961.9498 0 1059000 -1961.9498 -1961.9498 -2.4298898 3.7875055 -3.173226 -7.9039488 -1961.9498 0 1059100 -1961.9498 -1961.9498 -0.010585291 -0.13009763 -0.036120865 0.13446262 -1961.9498 0 1059200 -1961.9498 -1961.9498 0.0032772961 -0.15626491 0.15035351 0.015743287 -1961.9498 0 1059300 -1961.9498 -1961.9498 0.099327774 0.058446619 0.110091 0.1294457 -1961.9498 0 1059400 -1961.9498 -1961.9498 -0.0012356206 -0.00017464236 -0.0034665859 -6.563346e-05 -1961.9498 0 1059500 -1961.9498 -1961.9498 -0.0035612983 -0.0010289455 -0.0062934256 -0.0033615237 -1961.9498 0 1059600 -1961.9498 -1961.9498 -3.9330478e-06 7.6996407e-06 -2.213717e-05 2.638386e-06 -1961.9498 0 1059700 -1961.9498 -1961.9498 2.4519904e-06 -1.411788e-06 5.0345314e-06 3.7332279e-06 -1961.9498 0 1059784 -1961.9498 -1961.9498 8.4880985e-10 -1.4526971e-07 5.6460334e-08 9.1355802e-08 -1961.9498 0 Loop time of 4.03422 on 1 procs for 1186 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 = -1961.88606185 -1961.94975929 -1961.94975929 Force two-norm initial, final = 13.5734 1.94486e-10 Force max component initial, final = 13.0041 1.26459e-10 Final line search alpha, max atom move = 1 1.26459e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2086 | 3.2086 | 3.2086 | 0.0 | 79.53 Neigh | 0.36713 | 0.36713 | 0.36713 | 0.0 | 9.10 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 3.14 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.03 Other | | 0.33 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1059784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059784 -1962.8373 -1962.8373 -5549.1627 894.31108 -45.578362 -17496.221 -1962.8373 0 1059800 -1962.9121 -1962.9121 -1266.5324 -3566.3315 -116.48491 -116.78083 -1962.9121 0 1059900 -1962.9262 -1962.9262 -172.42931 -22.538852 -293.52416 -201.2249 -1962.9262 0 1060000 -1962.9266 -1962.9266 -35.794477 -19.508326 -89.185496 1.3103903 -1962.9266 0 1060100 -1962.9266 -1962.9266 2.0767308 4.8909841 -1.925608 3.2648162 -1962.9266 0 1060128 -1962.9266 -1962.9266 -0.42654289 -0.59621186 -0.099038473 -0.58437833 -1962.9266 0 Loop time of 1.39716 on 1 procs for 344 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 = -1962.83733977 -1962.92660532 -1962.92660532 Force two-norm initial, final = 15.8944 0.000871393 Force max component initial, final = 15.2313 0.000518764 Final line search alpha, max atom move = 1 0.000518764 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89602 | 0.89602 | 0.89602 | 0.0 | 64.13 Neigh | 0.35926 | 0.35926 | 0.35926 | 0.0 | 25.71 Comm | 0.040359 | 0.040359 | 0.040359 | 0.0 | 2.89 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.03 Other | | 0.101 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 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 : 1060128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060128 -1963.9608 -1963.9608 -6415.1826 664.40894 31.097287 -19941.054 -1963.9608 0 1060200 -1964.0768 -1964.0768 1638.0152 1760.6367 1184.2034 1969.2056 -1964.0768 0 1060300 -1964.0793 -1964.0793 14.536181 56.494942 62.615571 -75.501971 -1964.0793 0 1060400 -1964.0794 -1964.0794 16.476739 1.8020912 27.838609 19.789515 -1964.0794 0 1060500 -1964.0794 -1964.0794 -5.8804409 -3.7277009 -4.8322491 -9.0813728 -1964.0794 0 1060600 -1964.0794 -1964.0794 -1.1551967 -0.81768636 -0.093307929 -2.5545959 -1964.0794 0 1060700 -1964.0794 -1964.0794 0.0066425076 -0.023307795 0.065930722 -0.022695404 -1964.0794 0 1060800 -1964.0794 -1964.0794 -0.00023906105 -0.0002209962 -0.0007354574 0.00023927045 -1964.0794 0 1060900 -1964.0794 -1964.0794 -3.1655273e-06 -2.4769445e-06 -8.4655721e-07 -6.1730802e-06 -1964.0794 0 1061000 -1964.0794 -1964.0794 -1.0660022e-07 1.0362923e-07 -4.4515515e-09 -4.1897834e-07 -1964.0794 0 1061042 -1964.0794 -1964.0794 -3.8085662e-09 5.0607947e-08 -1.630293e-07 1.0099565e-07 -1964.0794 0 Loop time of 3.14188 on 1 procs for 914 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 = -1963.96075951 -1964.07935695 -1964.07935695 Force two-norm initial, final = 18.1097 1.78412e-10 Force max component initial, final = 17.3516 1.41793e-10 Final line search alpha, max atom move = 1 1.41793e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3658 | 2.3658 | 2.3658 | 0.0 | 75.30 Neigh | 0.35179 | 0.35179 | 0.35179 | 0.0 | 11.20 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 3.70 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.03 Other | | 0.3069 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1061042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061042 -1965.2598 -1965.2598 -7301.8194 294.10807 143.96393 -22343.53 -1965.2598 0 1061100 -1965.4055 -1965.4055 -114.1961 -474.44532 38.536812 93.320217 -1965.4055 0 1061200 -1965.4105 -1965.4105 -49.915277 -76.498057 -6.4978278 -66.749948 -1965.4105 0 1061300 -1965.4105 -1965.4105 36.382836 94.875156 -45.762154 60.035507 -1965.4105 0 1061400 -1965.4105 -1965.4105 -3.2057785 4.5417185 -4.9483197 -9.2107343 -1965.4105 0 1061500 -1965.4105 -1965.4105 0.49404455 0.70805335 0.8325193 -0.058438996 -1965.4105 0 1061600 -1965.4105 -1965.4105 0.35713581 0.30465012 0.31263418 0.45412313 -1965.4105 0 1061700 -1965.4105 -1965.4105 0.13119473 0.010204504 -0.17466365 0.55804334 -1965.4105 0 1061800 -1965.4105 -1965.4105 0.00060223866 -0.00078997291 -0.00085580247 0.0034524914 -1965.4105 0 1061900 -1965.4105 -1965.4105 2.0545955e-05 1.4760929e-05 2.574952e-05 2.1127415e-05 -1965.4105 0 1062000 -1965.4105 -1965.4105 1.4052456e-07 2.7041923e-08 3.6949687e-07 2.5034895e-08 -1965.4105 0 1062069 -1965.4105 -1965.4105 -2.3118707e-08 -7.0854951e-08 -9.318392e-08 9.468275e-08 -1965.4105 0 Loop time of 3.46634 on 1 procs for 1027 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 = -1965.25976009 -1965.41053438 -1965.41053438 Force two-norm initial, final = 20.2814 1.52735e-10 Force max component initial, final = 19.432 8.23466e-11 Final line search alpha, max atom move = 1 8.23466e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5984 | 2.5984 | 2.5984 | 0.0 | 74.96 Neigh | 0.36591 | 0.36591 | 0.36591 | 0.0 | 10.56 Comm | 0.22545 | 0.22545 | 0.22545 | 0.0 | 6.50 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.01341 | 0.01341 | 0.01341 | 0.0 | 0.39 Other | | 0.2629 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 1062069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062069 -1966.7275 -1966.7275 -8027.3199 -315.78225 274.21501 -24040.392 -1966.7275 0 1062100 -1966.895 -1966.895 -110.18044 650.51012 1232.4982 -2213.5496 -1966.895 0 1062200 -1966.9074 -1966.9074 97.66774 329.63628 -159.859 123.22593 -1966.9074 0 1062300 -1966.9082 -1966.9082 23.37371 -4.7577404 33.836896 41.041975 -1966.9082 0 1062400 -1966.9082 -1966.9082 -5.3041226 -8.0345722 0.28302777 -8.1608234 -1966.9082 0 1062500 -1966.9082 -1966.9082 -0.54366323 -0.76203682 -0.67576026 -0.19319262 -1966.9082 0 1062600 -1966.9082 -1966.9082 -0.67130136 0.15991519 -2.0261442 -0.1476751 -1966.9082 0 1062700 -1966.9082 -1966.9082 0.031373334 0.034872788 0.031017082 0.028230131 -1966.9082 0 1062800 -1966.9082 -1966.9082 0.0022917065 0.0023799286 -0.0054643086 0.0099594994 -1966.9082 0 1062820 -1966.9082 -1966.9082 0.00019445912 -0.00067154584 -0.0018123589 0.0030672821 -1966.9082 0 Loop time of 2.78894 on 1 procs for 751 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 = -1966.72748118 -1966.90819745 -1966.90819745 Force two-norm initial, final = 21.8489 3.21655e-06 Force max component initial, final = 20.8955 2.66613e-06 Final line search alpha, max atom move = 1 2.66613e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8639 | 1.8639 | 1.8639 | 0.0 | 66.83 Neigh | 0.63641 | 0.63641 | 0.63641 | 0.0 | 22.82 Comm | 0.085892 | 0.085892 | 0.085892 | 0.0 | 3.08 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.03 Other | | 0.2018 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 251 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 : 1062820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062820 -1968.3331 -1968.3331 -8484.4379 -986.76243 668.33789 -25134.889 -1968.3331 0 1062900 -1968.5328 -1968.5328 -108.33455 -217.2044 2044.9026 -2152.7018 -1968.5328 0 1063000 -1968.5358 -1968.5358 1.9524298 3.5132298 13.317148 -10.973088 -1968.5358 0 1063100 -1968.5359 -1968.5359 0.60664869 -0.55500124 34.523548 -32.148601 -1968.5359 0 1063200 -1968.5359 -1968.5359 -12.537129 -18.972996 -9.3481525 -9.29024 -1968.5359 0 1063300 -1968.5359 -1968.5359 -0.90386568 0.26782126 -3.1588303 0.17941195 -1968.5359 0 1063400 -1968.5359 -1968.5359 0.1331544 -0.065443676 -0.14249012 0.607397 -1968.5359 0 1063469 -1968.5359 -1968.5359 0.41648275 0.18097236 0.6771637 0.3913122 -1968.5359 0 Loop time of 2.55481 on 1 procs for 649 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 = -1968.33309481 -1968.53591419 -1968.53591419 Force two-norm initial, final = 22.8857 0.000731049 Force max component initial, final = 21.8332 0.000587866 Final line search alpha, max atom move = 1 0.000587866 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7891 | 1.7891 | 1.7891 | 0.0 | 70.03 Neigh | 0.46188 | 0.46188 | 0.46188 | 0.0 | 18.08 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 4.43 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.03 Other | | 0.1898 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 1063469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063469 -1970.0094 -1970.0094 -8654.7356 -2019.3366 1197.9446 -25142.815 -1970.0094 0 1063500 -1970.2014 -1970.2014 611.59326 -2312.4983 2792.8385 1354.4397 -1970.2014 0 1063600 -1970.2174 -1970.2174 -396.45194 -119.31955 -720.72092 -349.31534 -1970.2174 0 1063700 -1970.2176 -1970.2176 67.617734 84.973825 66.401478 51.477898 -1970.2176 0 1063800 -1970.2176 -1970.2176 -2.5495298 -2.391451 -2.3558061 -2.9013322 -1970.2176 0 1063900 -1970.2176 -1970.2176 -1.3845744 1.0409104 -2.64483 -2.5498035 -1970.2176 0 1064000 -1970.2176 -1970.2176 0.32899058 0.84316468 0.57119197 -0.42738491 -1970.2176 0 1064100 -1970.2176 -1970.2176 -0.038366862 0.270829 0.38831172 -0.77424131 -1970.2176 0 1064200 -1970.2176 -1970.2176 -0.014496096 -0.016883116 -0.005715626 -0.020889547 -1970.2176 0 1064300 -1970.2176 -1970.2176 -5.4513889e-05 3.3819149e-05 -0.00018327325 -1.4087567e-05 -1970.2176 0 1064400 -1970.2176 -1970.2176 2.8803478e-07 -6.8877601e-07 3.5645798e-06 -2.0116994e-06 -1970.2176 0 1064465 -1970.2176 -1970.2176 8.3294369e-08 1.142181e-07 9.429431e-08 4.1370699e-08 -1970.2176 0 Loop time of 3.59649 on 1 procs for 996 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 = -1970.00936595 -1970.21763015 -1970.21763015 Force two-norm initial, final = 22.9825 1.4641e-10 Force max component initial, final = 21.8261 9.90769e-11 Final line search alpha, max atom move = 1 9.90769e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5792 | 2.5792 | 2.5792 | 0.0 | 71.71 Neigh | 0.54624 | 0.54624 | 0.54624 | 0.0 | 15.19 Comm | 0.11571 | 0.11571 | 0.11571 | 0.0 | 3.22 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.03 Other | | 0.354 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 264 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064465 -1971.6406 -1971.6406 -8251.9186 -3274.3896 1997.3784 -23478.744 -1971.6406 0 1064500 -1971.8115 -1971.8115 -1827.3312 -6520.5463 2545.7758 -1507.2233 -1971.8115 0 1064600 -1971.8233 -1971.8233 -356.28275 -604.77553 -417.70002 -46.37271 -1971.8233 0 1064700 -1971.8244 -1971.8244 -7.0755451 -9.2308053 -4.0038363 -7.9919936 -1971.8244 0 1064800 -1971.8244 -1971.8244 0.51213245 2.1989922 1.2307945 -1.8933894 -1971.8244 0 1064900 -1971.8244 -1971.8244 -0.81437492 -0.74314344 -1.8781033 0.178122 -1971.8244 0 1065000 -1971.8244 -1971.8244 -0.75457551 -0.63520376 -0.84300266 -0.78552012 -1971.8244 0 1065100 -1971.8244 -1971.8244 -0.0010849586 0.0065799491 0.018949591 -0.028784416 -1971.8244 0 1065200 -1971.8244 -1971.8244 0.0012723239 -0.024239476 0.0046266763 0.023429772 -1971.8244 0 1065300 -1971.8244 -1971.8244 0.00054801477 0.003416607 -0.0050492529 0.0032766902 -1971.8244 0 1065400 -1971.8244 -1971.8244 0.00046624467 0.00051855053 0.0007352278 0.00014495569 -1971.8244 0 1065500 -1971.8244 -1971.8244 -4.0105865e-06 2.1503056e-06 -4.6911354e-07 -1.3712952e-05 -1971.8244 0 1065600 -1971.8244 -1971.8244 2.9809397e-07 2.2264609e-07 3.036519e-08 6.4127063e-07 -1971.8244 0 1065635 -1971.8244 -1971.8244 -3.4878521e-08 -6.1636029e-08 2.9681493e-09 -4.5967685e-08 -1971.8244 0 Loop time of 3.94219 on 1 procs for 1170 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 = -1971.6406212 -1971.82441558 -1971.82441558 Force two-norm initial, final = 21.6569 8.51181e-11 Force max component initial, final = 20.3687 5.34372e-11 Final line search alpha, max atom move = 1 5.34372e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0057 | 3.0057 | 3.0057 | 0.0 | 76.25 Neigh | 0.54386 | 0.54386 | 0.54386 | 0.0 | 13.80 Comm | 0.09425 | 0.09425 | 0.09425 | 0.0 | 2.39 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.016912 | 0.016912 | 0.016912 | 0.0 | 0.43 Other | | 0.2811 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 Neighbor list builds = 232 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 : 1065635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065635 -1973.0481 -1973.0481 -7147.2693 -4672.2089 3041.1031 -19810.702 -1973.0481 0 1065700 -1973.1747 -1973.1747 411.87618 1222.4187 -277.47288 290.68273 -1973.1747 0 1065800 -1973.177 -1973.177 -31.020293 21.056892 -12.00268 -102.11509 -1973.177 0 1065900 -1973.177 -1973.177 -16.428242 5.2693926 -40.053882 -14.500238 -1973.177 0 1066000 -1973.1771 -1973.1771 10.55473 6.2942384 2.0977883 23.272165 -1973.1771 0 1066100 -1973.1771 -1973.1771 -0.28223765 -0.35168837 -0.84728176 0.35225719 -1973.1771 0 1066200 -1973.1771 -1973.1771 -0.22536282 -0.12575602 -0.17578629 -0.37454615 -1973.1771 0 1066300 -1973.1771 -1973.1771 0.027085542 0.083888659 -0.029579175 0.026947142 -1973.1771 0 1066400 -1973.1771 -1973.1771 -0.00062537983 -0.0015202592 0.00025215082 -0.0006080311 -1973.1771 0 1066500 -1973.1771 -1973.1771 -2.9708633e-06 -9.5001543e-08 -5.6227003e-06 -3.1948881e-06 -1973.1771 0 1066560 -1973.1771 -1973.1771 4.6877289e-07 5.7231376e-07 2.3898194e-07 5.9502297e-07 -1973.1771 0 Loop time of 3.0153 on 1 procs for 925 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 = -1973.04808611 -1973.17705423 -1973.17705423 Force two-norm initial, final = 18.6914 9.04906e-10 Force max component initial, final = 17.1768 5.15976e-10 Final line search alpha, max atom move = 1 5.15976e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1705 | 2.1705 | 2.1705 | 0.0 | 71.98 Neigh | 0.4174 | 0.4174 | 0.4174 | 0.0 | 13.84 Comm | 0.10205 | 0.10205 | 0.10205 | 0.0 | 3.38 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.04 Other | | 0.324 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 1066560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066560 -1974.0334 -1974.0334 -5087.6651 -6171.8876 4402.4566 -13493.564 -1974.0334 0 1066600 -1974.0901 -1974.0901 -251.91161 -460.66267 -520.63622 225.56406 -1974.0901 0 1066700 -1974.0928 -1974.0928 48.665632 -106.88935 52.221406 200.66484 -1974.0928 0 1066800 -1974.0929 -1974.0929 -0.81881126 0.88943852 0.71210353 -4.0579758 -1974.0929 0 1066900 -1974.0929 -1974.0929 52.743177 82.667741 78.566266 -3.0044776 -1974.0929 0 1067000 -1974.0929 -1974.0929 -2.9139208 -2.7634866 -4.0836049 -1.8946711 -1974.0929 0 1067100 -1974.0929 -1974.0929 -2.2824946 -1.5211991 -4.237305 -1.0889797 -1974.0929 0 1067200 -1974.0929 -1974.0929 -0.4243558 0.081876044 -0.54926898 -0.80567446 -1974.0929 0 1067300 -1974.0929 -1974.0929 -0.029412349 -0.02676171 -0.13385678 0.072381439 -1974.0929 0 1067400 -1974.0929 -1974.0929 0.0015892153 -0.0042502324 0.012938094 -0.0039202155 -1974.0929 0 1067500 -1974.0929 -1974.0929 0.0002010692 -5.656329e-05 0.00023526548 0.00042450542 -1974.0929 0 1067600 -1974.0929 -1974.0929 2.1808798e-08 7.6422831e-08 4.3999299e-06 -4.4109263e-06 -1974.0929 0 1067700 -1974.0929 -1974.0929 -7.7640482e-08 -8.1505769e-08 -1.007255e-07 -5.0690177e-08 -1974.0929 0 1067744 -1974.0929 -1974.0929 -7.9201337e-08 -4.1283344e-08 -6.2185269e-08 -1.341354e-07 -1974.0929 0 Loop time of 3.69666 on 1 procs for 1184 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 = -1974.0334201 -1974.09293445 -1974.09293445 Force two-norm initial, final = 13.9526 1.34536e-10 Force max component initial, final = 11.6942 1.16259e-10 Final line search alpha, max atom move = 1 1.16259e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8841 | 2.8841 | 2.8841 | 0.0 | 78.02 Neigh | 0.40295 | 0.40295 | 0.40295 | 0.0 | 10.90 Comm | 0.13045 | 0.13045 | 0.13045 | 0.0 | 3.53 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.03 Other | | 0.2776 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 1067744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067744 -1974.458 -1974.458 -2064.2532 -6389.5666 5743.951 -5547.1439 -1974.458 0 1067800 -1974.4688 -1974.4688 414.85171 491.84563 147.87999 604.8295 -1974.4688 0 1067900 -1974.4692 -1974.4692 34.057444 15.691523 49.717205 36.763604 -1974.4692 0 1068000 -1974.4692 -1974.4692 1.3189283 2.4109923 -0.74894357 2.294736 -1974.4692 0 1068100 -1974.4692 -1974.4692 -0.14739017 -2.6613145 0.59727001 1.6218739 -1974.4692 0 1068200 -1974.4692 -1974.4692 -0.0035271848 -0.023317419 0.032488907 -0.019753043 -1974.4692 0 1068293 -1974.4692 -1974.4692 0.0010302195 -0.00028467246 0.00054597196 0.0028293589 -1974.4692 0 Loop time of 2.03986 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 = -1974.45801504 -1974.46915671 -1974.46915671 Force two-norm initial, final = 9.00633 2.66252e-06 Force max component initial, final = 5.53588 2.45144e-06 Final line search alpha, max atom move = 1 2.45144e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4228 | 1.4228 | 1.4228 | 0.0 | 69.75 Neigh | 0.33661 | 0.33661 | 0.33661 | 0.0 | 16.50 Comm | 0.070063 | 0.070063 | 0.070063 | 0.0 | 3.43 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.03 Other | | 0.2095 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 1068293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068293 -1974.3431 -1974.3431 714.3086 -6362.8262 6610.0185 1895.7335 -1974.3431 0 1068300 -1974.3454 -1974.3454 -190.73089 -290.32099 -30.93524 -250.93643 -1974.3454 0 1068400 -1974.3457 -1974.3457 -23.6226 -16.242108 0.65632915 -55.282019 -1974.3457 0 1068500 -1974.3457 -1974.3457 -2.4570668 4.0487687 -5.2932035 -6.1267655 -1974.3457 0 1068600 -1974.3457 -1974.3457 0.17771315 1.9036693 -2.3202724 0.94974254 -1974.3457 0 1068617 -1974.3457 -1974.3457 0.39927025 0.0053304176 1.0472418 0.14523855 -1974.3457 0 Loop time of 1.13192 on 1 procs for 324 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 = -1974.34309857 -1974.345712 -1974.345712 Force two-norm initial, final = 8.13487 0.00102035 Force max component initial, final = 5.72621 0.000907012 Final line search alpha, max atom move = 1 0.000907012 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83367 | 0.83367 | 0.83367 | 0.0 | 73.65 Neigh | 0.18253 | 0.18253 | 0.18253 | 0.0 | 16.13 Comm | 0.034515 | 0.034515 | 0.034515 | 0.0 | 3.05 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.03 Other | | 0.08079 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068617 -1973.8557 -1973.8557 2805.4212 -5755.4019 6815.4047 7356.2609 -1973.8557 0 1068700 -1973.8725 -1973.8725 -263.53029 -311.67799 -81.526219 -397.38667 -1973.8725 0 1068800 -1973.8729 -1973.8729 -9.0755526 5.7874326 31.357594 -64.371685 -1973.8729 0 1068900 -1973.8729 -1973.8729 -2.1190476 -1.4562714 -0.14119789 -4.7596734 -1973.8729 0 1069000 -1973.8729 -1973.8729 -0.91504958 -1.0361274 -1.5816804 -0.12734093 -1973.8729 0 1069100 -1973.8729 -1973.8729 0.039187983 0.12801679 0.83840605 -0.8488589 -1973.8729 0 1069200 -1973.8729 -1973.8729 -0.013127011 -0.013480092 -0.04786442 0.021963478 -1973.8729 0 1069300 -1973.8729 -1973.8729 -0.0057291821 -0.0048564169 -0.0016290851 -0.010702044 -1973.8729 0 1069400 -1973.8729 -1973.8729 6.191018e-07 6.3519001e-07 1.593958e-07 1.0627196e-06 -1973.8729 0 1069481 -1973.8729 -1973.8729 4.9986891e-08 5.6685144e-08 1.3401385e-07 -4.0738318e-08 -1973.8729 0 Loop time of 2.0454 on 1 procs for 864 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 = -1973.85565773 -1973.87286407 -1973.87286407 Force two-norm initial, final = 10.2441 1.46961e-10 Force max component initial, final = 6.37292 1.16092e-10 Final line search alpha, max atom move = 1 1.16092e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5751 | 1.5751 | 1.5751 | 0.0 | 77.01 Neigh | 0.27712 | 0.27712 | 0.27712 | 0.0 | 13.55 Comm | 0.054603 | 0.054603 | 0.054603 | 0.0 | 2.67 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.04 Other | | 0.1374 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 1069481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069481 -1973.1978 -1973.1978 4037.0972 -4691.7376 6432.8164 10370.213 -1973.1978 0 1069500 -1973.2237 -1973.2237 -435.49833 -468.40687 -918.367 80.278883 -1973.2237 0 1069600 -1973.2289 -1973.2289 126.40347 120.29515 64.493114 194.42214 -1973.2289 0 1069700 -1973.229 -1973.229 3.2379755 10.983805 -3.2222181 1.9523398 -1973.229 0 1069800 -1973.229 -1973.229 -4.6282028 3.782085 -3.745979 -13.920714 -1973.229 0 1069900 -1973.229 -1973.229 -3.0754186 -2.4892443 -2.852439 -3.8845725 -1973.229 0 1070000 -1973.229 -1973.229 -1.1794653 -0.98684178 -1.6815378 -0.87001623 -1973.229 0 1070100 -1973.229 -1973.229 -0.58748674 -1.6742706 -0.06072642 -0.02746315 -1973.229 0 1070200 -1973.229 -1973.229 0.039325396 -0.22788877 0.058316569 0.2875484 -1973.229 0 1070300 -1973.229 -1973.229 0.053254474 0.3077124 0.055102445 -0.20305142 -1973.229 0 1070400 -1973.229 -1973.229 0.0038803045 0.080285421 -0.016881077 -0.05176343 -1973.229 0 1070500 -1973.229 -1973.229 -0.009053794 -0.012009509 -0.0043381364 -0.010813737 -1973.229 0 1070600 -1973.229 -1973.229 2.2320561e-07 -1.0817653e-05 1.284233e-05 -1.3550606e-06 -1973.229 0 1070654 -1973.229 -1973.229 -1.0246876e-06 -1.1667812e-06 -2.5457132e-08 -1.8818244e-06 -1973.229 0 Loop time of 3.68162 on 1 procs for 1173 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 = -1973.1978196 -1973.22903261 -1973.22903261 Force two-norm initial, final = 11.7107 1.93655e-09 Force max component initial, final = 8.98531 1.63043e-09 Final line search alpha, max atom move = 1 1.63043e-09 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6853 | 2.6853 | 2.6853 | 0.0 | 72.94 Neigh | 0.42239 | 0.42239 | 0.42239 | 0.0 | 11.47 Comm | 0.14291 | 0.14291 | 0.14291 | 0.0 | 3.88 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.04 Other | | 0.4293 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60322 ave 60322 max 60322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60322 Ave neighs/atom = 520.017 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 : 1070654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070654 -1972.5252 -1972.5252 4355.4796 -3827.4841 5674.4851 11219.438 -1972.5252 0 1070700 -1972.5575 -1972.5575 -313.91176 -1424.3255 -1599.2552 2081.8454 -1972.5575 0 1070800 -1972.5594 -1972.5594 -3.1416725 -44.806203 6.2331899 29.147996 -1972.5594 0 1070900 -1972.5594 -1972.5594 -3.3107828 4.383299 -2.4830023 -11.832645 -1972.5594 0 1071000 -1972.5594 -1972.5594 2.8271678 2.4121595 1.7508366 4.3185073 -1972.5594 0 1071100 -1972.5594 -1972.5594 0.012732287 -0.02800793 0.024763277 0.041441515 -1972.5594 0 1071200 -1972.5594 -1972.5594 0.012743507 0.014719334 0.010086687 0.013424499 -1972.5594 0 1071238 -1972.5594 -1972.5594 0.00016205224 0.00014383894 0.00018501774 0.00015730005 -1972.5594 0 Loop time of 1.56175 on 1 procs for 584 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 = -1972.52521854 -1972.55940247 -1972.55940247 Force two-norm initial, final = 11.8083 2.96723e-07 Force max component initial, final = 9.72324 1.60366e-07 Final line search alpha, max atom move = 1 1.60366e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 67.34 Neigh | 0.30919 | 0.30919 | 0.30919 | 0.0 | 19.80 Comm | 0.067857 | 0.067857 | 0.067857 | 0.0 | 4.34 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.04 Other | | 0.1323 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60258 ave 60258 max 60258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60258 Ave neighs/atom = 519.466 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071238 -1971.9304 -1971.9304 3736.362 -3054.4137 4481.8044 9781.6953 -1971.9304 0 1071300 -1971.9569 -1971.9569 -163.12327 -80.852811 -189.41929 -219.09771 -1971.9569 0 1071400 -1971.9575 -1971.9575 -16.080131 -13.14683 -6.2475278 -28.846035 -1971.9575 0 1071500 -1971.9575 -1971.9575 2.1584283 0.99958316 2.9356946 2.5400073 -1971.9575 0 1071600 -1971.9575 -1971.9575 0.86484317 0.83808395 1.1846279 0.57181763 -1971.9575 0 1071700 -1971.9575 -1971.9575 -0.52096794 1.6906548 -0.32190267 -2.9316559 -1971.9575 0 1071800 -1971.9575 -1971.9575 -0.00057298866 -0.013544 -0.0086374584 0.020462492 -1971.9575 0 1071834 -1971.9575 -1971.9575 -0.0004124937 0.00077146043 0.0027046328 -0.0047135744 -1971.9575 0 Loop time of 1.34243 on 1 procs for 596 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 = -1971.93039155 -1971.95752465 -1971.95752465 Force two-norm initial, final = 10.0885 9.80478e-06 Force max component initial, final = 8.47924 4.08579e-06 Final line search alpha, max atom move = 1 4.08579e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99356 | 0.99356 | 0.99356 | 0.0 | 74.01 Neigh | 0.15641 | 0.15641 | 0.15641 | 0.0 | 11.65 Comm | 0.070785 | 0.070785 | 0.070785 | 0.0 | 5.27 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.1208 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 Neighbor list builds = 128 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 : 1071834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071834 -1971.462 -1971.462 2979.3527 -2181.4495 3325.0256 7794.482 -1971.462 0 1071900 -1971.4788 -1971.4788 -26.680397 -4.4685508 -313.50083 237.92819 -1971.4788 0 1072000 -1971.4791 -1971.4791 15.196232 8.9475611 15.791818 20.849315 -1971.4791 0 1072100 -1971.4791 -1971.4791 0.58484382 0.65535325 -3.0552416 4.1544198 -1971.4791 0 1072200 -1971.4791 -1971.4791 -0.35505285 -0.36655263 -0.13634373 -0.56226219 -1971.4791 0 1072300 -1971.4791 -1971.4791 -0.18506025 -0.27489387 -0.33189708 0.051610188 -1971.4791 0 1072400 -1971.4791 -1971.4791 -0.12580639 -0.13372967 -0.079655958 -0.16403354 -1971.4791 0 1072500 -1971.4791 -1971.4791 -0.10467921 0.04308947 -0.053775769 -0.30335134 -1971.4791 0 1072600 -1971.4791 -1971.4791 0.10102593 0.15800208 0.042557718 0.102518 -1971.4791 0 1072700 -1971.4791 -1971.4791 0.013912065 -0.0021603285 0.014313101 0.029583423 -1971.4791 0 1072800 -1971.4791 -1971.4791 0.00035387733 0.0027302382 -0.00021815588 -0.0014504503 -1971.4791 0 1072900 -1971.4791 -1971.4791 0.00015733452 0.00059100244 0.00010662526 -0.00022562414 -1971.4791 0 1073000 -1971.4791 -1971.4791 -6.5613722e-07 -5.7029399e-07 2.7640509e-07 -1.6745228e-06 -1971.4791 0 1073024 -1971.4791 -1971.4791 -3.3554008e-08 -2.3713935e-08 -1.4347144e-08 -6.2600944e-08 -1971.4791 0 Loop time of 2.33902 on 1 procs for 1190 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 = -1971.46197618 -1971.47912998 -1971.47912998 Force two-norm initial, final = 7.90089 1.00638e-10 Force max component initial, final = 6.75804 5.42753e-11 Final line search alpha, max atom move = 1 5.42753e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8656 | 1.8656 | 1.8656 | 0.0 | 79.76 Neigh | 0.14752 | 0.14752 | 0.14752 | 0.0 | 6.31 Comm | 0.10139 | 0.10139 | 0.10139 | 0.0 | 4.33 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.06 Other | | 0.2228 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 123 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 : 1073024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073024 -1971.1479 -1971.1479 2008.6654 -1334.3975 2109.1791 5251.2146 -1971.1479 0 1073100 -1971.1557 -1971.1557 -66.330417 -434.08165 151.84886 83.24154 -1971.1557 0 1073200 -1971.1558 -1971.1558 -121.84737 -97.149465 -125.89143 -142.50121 -1971.1558 0 1073300 -1971.1558 -1971.1558 0.79405372 0.44005701 1.2317289 0.7103752 -1971.1558 0 1073400 -1971.1558 -1971.1558 0.26424261 1.193199 1.0900785 -1.4905497 -1971.1558 0 1073500 -1971.1558 -1971.1558 0.16878903 0.21929463 0.071761254 0.2153112 -1971.1558 0 1073600 -1971.1558 -1971.1558 -0.0050546452 -0.015328341 -0.00021840907 0.00038281434 -1971.1558 0 1073700 -1971.1558 -1971.1558 0.00011868172 -0.0062708951 0.0069425739 -0.00031563375 -1971.1558 0 1073800 -1971.1558 -1971.1558 2.4455842e-06 1.2639564e-06 2.9573961e-06 3.1154e-06 -1971.1558 0 1073900 -1971.1558 -1971.1558 -1.4327186e-08 -2.454227e-08 1.5856944e-08 -3.4296234e-08 -1971.1558 0 1073951 -1971.1558 -1971.1558 1.3090741e-07 9.3914998e-08 2.2074553e-07 7.806169e-08 -1971.1558 0 Loop time of 2.61249 on 1 procs for 927 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 = -1971.14789076 -1971.15576605 -1971.15576605 Force two-norm initial, final = 5.25565 2.20585e-10 Force max component initial, final = 4.55372 1.91444e-10 Final line search alpha, max atom move = 1 1.91444e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.952 | 1.952 | 1.952 | 0.0 | 74.72 Neigh | 0.31406 | 0.31406 | 0.31406 | 0.0 | 12.02 Comm | 0.092654 | 0.092654 | 0.092654 | 0.0 | 3.55 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.04 Other | | 0.2525 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 124 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 : 1073951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073951 -1971.0011 -1971.0011 896.55422 -708.2472 951.76391 2446.1459 -1971.0011 0 1074000 -1971.0028 -1971.0028 -398.19671 -195.75943 -545.38224 -453.44846 -1971.0028 0 1074100 -1971.0029 -1971.0029 -6.19157 -9.6838419 -1.3134368 -7.5774313 -1971.0029 0 1074200 -1971.0029 -1971.0029 2.7678706 3.6651386 3.9308183 0.70765505 -1971.0029 0 1074300 -1971.0029 -1971.0029 -1.0825511 -2.2113215 -2.2842757 1.2479439 -1971.0029 0 1074400 -1971.0029 -1971.0029 0.37076268 0.38756371 0.9461034 -0.22137907 -1971.0029 0 1074500 -1971.0029 -1971.0029 0.073047296 0.07671735 0.070948027 0.071476511 -1971.0029 0 1074600 -1971.0029 -1971.0029 0.0066995495 0.0058791863 0.0027618972 0.011457565 -1971.0029 0 1074700 -1971.0029 -1971.0029 0.00022411444 -0.00086600836 -0.0019839035 0.0035222552 -1971.0029 0 1074800 -1971.0029 -1971.0029 -4.0335533e-05 -4.2214244e-05 -5.0920276e-05 -2.7872079e-05 -1971.0029 0 1074900 -1971.0029 -1971.0029 8.0585123e-08 2.0165811e-07 6.0202286e-08 -2.0105027e-08 -1971.0029 0 1075000 -1971.0029 -1971.0029 1.5186104e-08 -3.1698788e-09 1.3069536e-07 -8.1967172e-08 -1971.0029 0 1075005 -1971.0029 -1971.0029 -9.2920607e-09 -1.7915579e-08 -1.3117834e-08 3.1572316e-09 -1971.0029 0 Loop time of 2.75111 on 1 procs for 1054 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 = -1971.0010916 -1971.00285941 -1971.00285941 Force two-norm initial, final = 2.45982 2.58553e-11 Force max component initial, final = 2.12148 1.55389e-11 Final line search alpha, max atom move = 1 1.55389e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2789 | 2.2789 | 2.2789 | 0.0 | 82.84 Neigh | 0.14699 | 0.14699 | 0.14699 | 0.0 | 5.34 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 3.68 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.04 Other | | 0.2224 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 126 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 : 1075005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075005 -1971.0262 -1971.0262 -159.92171 12.044209 -140.85417 -350.95518 -1971.0262 0 1075100 -1971.0262 -1971.0262 3.6095512 1.8218342 3.0437889 5.9630304 -1971.0262 0 1075200 -1971.0262 -1971.0262 -0.3482041 -0.87759227 1.0861761 -1.2531961 -1971.0262 0 1075300 -1971.0262 -1971.0262 0.35096455 0.0092280599 0.45417203 0.58949355 -1971.0262 0 1075400 -1971.0262 -1971.0262 -0.0090342388 -0.09068392 0.070421601 -0.0068403979 -1971.0262 0 1075500 -1971.0262 -1971.0262 -7.3851859e-05 -0.00011561617 -0.00019541037 8.9470965e-05 -1971.0262 0 1075600 -1971.0262 -1971.0262 2.6108393e-07 -2.9172788e-07 7.2874035e-07 3.4623933e-07 -1971.0262 0 1075700 -1971.0262 -1971.0262 -3.0778952e-08 -8.551294e-09 -3.5681295e-08 -4.8104268e-08 -1971.0262 0 1075759 -1971.0262 -1971.0262 -1.5554523e-08 9.3422277e-09 -2.1295672e-10 -5.579284e-08 -1971.0262 0 Loop time of 2.47288 on 1 procs for 754 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 = -1971.02617988 -1971.02621136 -1971.02621136 Force two-norm initial, final = 0.339957 5.527e-11 Force max component initial, final = 0.304391 4.83903e-11 Final line search alpha, max atom move = 1 4.83903e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0253 | 2.0253 | 2.0253 | 0.0 | 81.90 Neigh | 0.12066 | 0.12066 | 0.12066 | 0.0 | 4.88 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 4.89 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.04 Other | | 0.205 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1075759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075759 -1971.2213 -1971.2213 -1148.1906 787.35981 -1184.6442 -3047.2876 -1971.2213 0 1075800 -1971.2239 -1971.2239 44.974433 187.69027 222.85697 -275.62393 -1971.2239 0 1075900 -1971.2241 -1971.2241 -15.818853 18.068484 -43.8532 -21.671844 -1971.2241 0 1076000 -1971.2241 -1971.2241 0.54490257 -2.3848907 2.7328594 1.286739 -1971.2241 0 1076100 -1971.2241 -1971.2241 0.2332779 3.523076 -0.23707082 -2.5861715 -1971.2241 0 1076200 -1971.2241 -1971.2241 0.042909893 0.068863056 0.027138277 0.032728345 -1971.2241 0 1076250 -1971.2241 -1971.2241 -0.02332104 -0.085022215 -0.04507791 0.060137004 -1971.2241 0 Loop time of 1.57103 on 1 procs for 491 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 = -1971.2213154 -1971.22406588 -1971.22406588 Force two-norm initial, final = 3.03928 9.90298e-05 Force max component initial, final = 2.64296 7.37343e-05 Final line search alpha, max atom move = 1 7.37343e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0416 | 1.0416 | 1.0416 | 0.0 | 66.30 Neigh | 0.31263 | 0.31263 | 0.31263 | 0.0 | 19.90 Comm | 0.064559 | 0.064559 | 0.064559 | 0.0 | 4.11 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.04 Other | | 0.1515 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076250 -1971.5811 -1971.5811 -2176.5907 1469.1155 -2281.6907 -5717.197 -1971.5811 0 1076300 -1971.5903 -1971.5903 28.474592 -276.64187 158.80101 203.26464 -1971.5903 0 1076400 -1971.5907 -1971.5907 14.186715 -13.144908 16.992842 38.712211 -1971.5907 0 1076500 -1971.5907 -1971.5907 4.0604832 12.672845 -3.3866374 2.8952424 -1971.5907 0 1076600 -1971.5907 -1971.5907 -0.66364132 -0.77765908 -0.97030222 -0.24296267 -1971.5907 0 1076700 -1971.5907 -1971.5907 -1.3293874 -1.170544 -0.20577666 -2.6118417 -1971.5907 0 1076800 -1971.5907 -1971.5907 0.14796918 0.55434809 0.11411293 -0.22455349 -1971.5907 0 1076900 -1971.5907 -1971.5907 0.15228417 0.28326144 0.002733352 0.17085772 -1971.5907 0 1077000 -1971.5907 -1971.5907 0.58608809 -0.012482835 0.48134536 1.2894017 -1971.5907 0 1077027 -1971.5907 -1971.5907 -0.026300058 0.028389492 0.062706657 -0.16999632 -1971.5907 0 Loop time of 2.09722 on 1 procs for 777 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 = -1971.58114585 -1971.59069712 -1971.59069712 Force two-norm initial, final = 5.70913 0.00015967 Force max component initial, final = 4.95826 0.000147433 Final line search alpha, max atom move = 1 0.000147433 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4837 | 1.4837 | 1.4837 | 0.0 | 70.75 Neigh | 0.37088 | 0.37088 | 0.37088 | 0.0 | 17.68 Comm | 0.098135 | 0.098135 | 0.098135 | 0.0 | 4.68 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.04 Other | | 0.1434 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1077027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077027 -1972.089 -1972.089 -2887.9203 2303.778 -3252.2252 -7715.3136 -1972.089 0 1077100 -1972.1071 -1972.1071 -368.59813 -953.81423 -399.39506 247.4149 -1972.1071 0 1077200 -1972.1075 -1972.1075 48.254136 152.41983 10.485411 -18.142833 -1972.1075 0 1077300 -1972.1075 -1972.1075 32.720052 21.129333 18.529374 58.501448 -1972.1075 0 1077400 -1972.1075 -1972.1075 0.25011617 0.11393628 0.31678268 0.31962956 -1972.1075 0 1077500 -1972.1075 -1972.1075 -0.26153897 -0.072097248 -0.062837101 -0.64968257 -1972.1075 0 1077600 -1972.1075 -1972.1075 0.12619806 0.096040467 0.088578707 0.193975 -1972.1075 0 1077700 -1972.1075 -1972.1075 0.024067345 -0.057221428 0.029461052 0.099962413 -1972.1075 0 1077800 -1972.1075 -1972.1075 0.00065795782 0.0049348795 0.00022774168 -0.0031887478 -1972.1075 0 1077900 -1972.1075 -1972.1075 4.0124306e-05 7.1588575e-05 9.8436621e-06 3.8940679e-05 -1972.1075 0 1077987 -1972.1075 -1972.1075 -4.4035758e-07 -4.9364183e-07 1.3312612e-06 -2.1586921e-06 -1972.1075 0 Loop time of 2.4783 on 1 procs for 960 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 = -1972.08901364 -1972.10746077 -1972.10746077 Force two-norm initial, final = 7.84144 2.80618e-09 Force max component initial, final = 6.69026 1.87195e-09 Final line search alpha, max atom move = 1 1.87195e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9231 | 1.9231 | 1.9231 | 0.0 | 77.60 Neigh | 0.2108 | 0.2108 | 0.2108 | 0.0 | 8.51 Comm | 0.075949 | 0.075949 | 0.075949 | 0.0 | 3.06 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.04 Other | | 0.2671 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 1077987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077987 -1972.7099 -1972.7099 -3518.9341 2989.0153 -4242.5338 -9303.2838 -1972.7099 0 1078000 -1972.7322 -1972.7322 319.36008 -156.95413 789.15954 325.87484 -1972.7322 0 1078100 -1972.7371 -1972.7371 4.007195 25.123946 -52.143957 39.041596 -1972.7371 0 1078200 -1972.7372 -1972.7372 -2.8389172 -2.1005695 -3.2817885 -3.1343936 -1972.7372 0 1078300 -1972.7372 -1972.7372 -1.9968358 -0.88853102 -5.2891602 0.1871837 -1972.7372 0 1078400 -1972.7372 -1972.7372 0.0045674985 0.18412931 -0.20304255 0.032615735 -1972.7372 0 1078442 -1972.7372 -1972.7372 0.52701779 0.21979238 0.73062508 0.6306359 -1972.7372 0 Loop time of 1.04405 on 1 procs for 455 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 = -1972.70988851 -1972.73721986 -1972.73721986 Force two-norm initial, final = 9.60802 0.00103988 Force max component initial, final = 8.06584 0.000633353 Final line search alpha, max atom move = 1 0.000633353 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70745 | 0.70745 | 0.70745 | 0.0 | 67.76 Neigh | 0.20038 | 0.20038 | 0.20038 | 0.0 | 19.19 Comm | 0.05406 | 0.05406 | 0.05406 | 0.0 | 5.18 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.05 Other | | 0.08151 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1078442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078442 -1973.3845 -1973.3845 -3898.969 3744.2137 -5170.4681 -10270.653 -1973.3845 0 1078500 -1973.4157 -1973.4157 -23.246192 153.98124 -237.70581 13.985997 -1973.4157 0 1078600 -1973.4168 -1973.4168 50.265893 168.61881 -89.574513 71.753382 -1973.4168 0 1078700 -1973.4168 -1973.4168 -19.029526 -0.68019079 -28.03835 -28.370037 -1973.4168 0 1078800 -1973.4168 -1973.4168 -0.16437175 -2.0101485 2.0234976 -0.50646437 -1973.4168 0 1078900 -1973.4168 -1973.4168 0.21825937 -2.2300762 -0.68064942 3.5655037 -1973.4168 0 1079000 -1973.4168 -1973.4168 0.23130581 0.36915785 0.27076042 0.053999163 -1973.4168 0 1079100 -1973.4168 -1973.4168 -0.0065220975 -0.00096732356 -0.0035014952 -0.015097474 -1973.4168 0 1079200 -1973.4168 -1973.4168 1.6303549e-06 -2.7513404e-05 3.1233213e-06 2.9281147e-05 -1973.4168 0 1079273 -1973.4168 -1973.4168 1.225682e-07 3.2495364e-08 1.7623235e-07 1.589769e-07 -1973.4168 0 Loop time of 2.78819 on 1 procs for 831 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 = -1973.38453232 -1973.41682647 -1973.41682647 Force two-norm initial, final = 10.862 2.58667e-10 Force max component initial, final = 8.90266 1.5274e-10 Final line search alpha, max atom move = 1 1.5274e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0682 | 2.0682 | 2.0682 | 0.0 | 74.18 Neigh | 0.29738 | 0.29738 | 0.29738 | 0.0 | 10.67 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 4.24 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.03 Other | | 0.3032 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1079273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079273 -1974.0127 -1974.0127 -3459.3103 4633.7652 -5956.2711 -9055.425 -1974.0127 0 1079300 -1974.0367 -1974.0367 553.99202 802.97655 -1125.9853 1984.9848 -1974.0367 0 1079400 -1974.0395 -1974.0395 281.69985 247.23623 298.47684 299.38648 -1974.0395 0 1079500 -1974.0398 -1974.0398 -0.30770017 -18.18536 1.734491 15.527768 -1974.0398 0 1079600 -1974.0398 -1974.0398 6.1514604 15.533096 10.737955 -7.8166695 -1974.0398 0 1079700 -1974.0398 -1974.0398 0.39297711 -0.00932437 0.75960303 0.42865266 -1974.0398 0 1079800 -1974.0398 -1974.0398 -0.0070393992 0.018117769 0.31067967 -0.34991564 -1974.0398 0 1079900 -1974.0398 -1974.0398 -0.3492485 -0.47843231 -0.53928141 -0.03003179 -1974.0398 0 1080000 -1974.0398 -1974.0398 -0.29528017 -0.27863481 -0.42391353 -0.18329216 -1974.0398 0 1080019 -1974.0398 -1974.0398 0.0014696449 0.0063791177 0.0013111984 -0.0032813813 -1974.0398 0 Loop time of 3.27212 on 1 procs for 746 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 = -1974.01271463 -1974.03977647 -1974.03977647 Force two-norm initial, final = 10.5439 1.72133e-05 Force max component initial, final = 7.84749 5.52587e-06 Final line search alpha, max atom move = 1 5.52587e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3488 | 2.3488 | 2.3488 | 0.0 | 71.78 Neigh | 0.48474 | 0.48474 | 0.48474 | 0.0 | 14.81 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 3.59 Output | 0.032026 | 0.032026 | 0.032026 | 0.0 | 0.98 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.03 Other | | 0.2883 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1080019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080019 -1974.4394 -1974.4394 -2274.7307 5624.6152 -6420.7081 -6028.0991 -1974.4394 0 1080100 -1974.4521 -1974.4521 524.73608 448.15854 193.12921 932.9205 -1974.4521 0 1080200 -1974.4523 -1974.4523 5.4737722 9.7952236 0.25803597 6.3680571 -1974.4523 0 1080300 -1974.4523 -1974.4523 -19.499182 -30.28267 -14.416804 -13.798071 -1974.4523 0 1080400 -1974.4523 -1974.4523 1.3402681 3.950518 1.7366699 -1.6663837 -1974.4523 0 1080500 -1974.4523 -1974.4523 -0.48093507 -0.88710523 -0.17540081 -0.38029917 -1974.4523 0 1080600 -1974.4523 -1974.4523 0.27208349 -0.047589288 0.45078335 0.41305642 -1974.4523 0 1080700 -1974.4523 -1974.4523 -0.040978547 -0.063941951 -0.042072188 -0.016921502 -1974.4523 0 1080800 -1974.4523 -1974.4523 -1.0763025e-06 6.0809797e-05 -5.1828703e-05 -1.2210001e-05 -1974.4523 0 1080900 -1974.4523 -1974.4523 -1.4159525e-07 -1.6193003e-07 -1.0189575e-07 -1.6095996e-07 -1974.4523 0 1080919 -1974.4523 -1974.4523 2.1679017e-08 6.2759667e-08 3.0866601e-08 -2.8589217e-08 -1974.4523 0 Loop time of 3.48816 on 1 procs for 900 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 = -1974.43943854 -1974.45229271 -1974.45229271 Force two-norm initial, final = 9.22178 1.25586e-10 Force max component initial, final = 5.56312 5.43556e-11 Final line search alpha, max atom move = 1 5.43556e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6297 | 2.6297 | 2.6297 | 0.0 | 75.39 Neigh | 0.36909 | 0.36909 | 0.36909 | 0.0 | 10.58 Comm | 0.093979 | 0.093979 | 0.093979 | 0.0 | 2.69 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.03 Other | | 0.3941 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 1080919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080919 -1974.4751 -1974.4751 -128.18797 6400.271 -6441.2577 -343.57727 -1974.4751 0 1081000 -1974.4767 -1974.4767 -12.075833 0.21905573 -19.322621 -17.123932 -1974.4767 0 1081100 -1974.4767 -1974.4767 0.24831354 -1.1989872 0.88706958 1.0568583 -1974.4767 0 1081200 -1974.4767 -1974.4767 -0.066959172 0.22033557 -0.50549787 0.084284789 -1974.4767 0 1081300 -1974.4767 -1974.4767 -0.10286044 -0.1677198 0.11098145 -0.25184296 -1974.4767 0 1081400 -1974.4767 -1974.4767 -0.0025385481 -0.0084313798 -0.00071100976 0.0015267454 -1974.4767 0 1081500 -1974.4767 -1974.4767 -0.00069354901 -0.0012425575 -0.00013511941 -0.00070297007 -1974.4767 0 1081600 -1974.4767 -1974.4767 -1.1339894e-06 -1.6251527e-06 -8.6415801e-07 -9.1265737e-07 -1974.4767 0 1081666 -1974.4767 -1974.4767 1.8758709e-07 9.0404392e-09 1.4739296e-07 4.0632788e-07 -1974.4767 0 Loop time of 2.68258 on 1 procs for 747 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 = -1974.47512423 -1974.47668511 -1974.47668511 Force two-norm initial, final = 7.87282 7.36474e-10 Force max component initial, final = 5.58022 3.52013e-10 Final line search alpha, max atom move = 1 3.52013e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1932 | 2.1932 | 2.1932 | 0.0 | 81.76 Neigh | 0.10819 | 0.10819 | 0.10819 | 0.0 | 4.03 Comm | 0.13086 | 0.13086 | 0.13086 | 0.0 | 4.88 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.03 Other | | 0.2492 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081666 -1973.9604 -1973.9604 2906.1122 6779.6755 -5879.6554 7818.3165 -1973.9604 0 1081700 -1973.9781 -1973.9781 26.0268 -1254.9988 395.79797 937.28126 -1973.9781 0 1081800 -1973.9797 -1973.9797 -83.020929 -15.082802 -74.592785 -159.3872 -1973.9797 0 1081900 -1973.9797 -1973.9797 -19.50043 -40.374981 -17.549688 -0.5766204 -1973.9797 0 1082000 -1973.9797 -1973.9797 -6.1911964 -32.868265 10.693384 3.6012917 -1973.9797 0 1082100 -1973.9797 -1973.9797 0.13682963 0.23708239 0.10235107 0.071055432 -1973.9797 0 1082200 -1973.9797 -1973.9797 -0.018167327 -0.041666139 0.00278928 -0.015625122 -1973.9797 0 1082300 -1973.9797 -1973.9797 -0.0098579397 -0.032763807 -0.0041304975 0.0073204854 -1973.9797 0 1082400 -1973.9797 -1973.9797 1.1472256e-05 -0.00022460783 -3.7540355e-05 0.00029656496 -1973.9797 0 1082471 -1973.9797 -1973.9797 -3.762718e-07 -1.3248817e-08 -4.4893837e-08 -1.0706727e-06 -1973.9797 0 Loop time of 3.2376 on 1 procs for 805 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 = -1973.96043138 -1973.9797432 -1973.9797432 Force two-norm initial, final = 10.5604 1.55415e-09 Force max component initial, final = 6.77314 9.27492e-10 Final line search alpha, max atom move = 1 9.27492e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4285 | 2.4285 | 2.4285 | 0.0 | 75.01 Neigh | 0.36062 | 0.36062 | 0.36062 | 0.0 | 11.14 Comm | 0.1963 | 0.1963 | 0.1963 | 0.0 | 6.06 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.03 Other | | 0.251 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1082471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082471 -1972.8707 -1972.8707 6275.2797 6551.5199 -4774.8226 17049.142 -1972.8707 0 1082500 -1972.9446 -1972.9446 1200.9021 1163.1489 -923.70346 3363.2609 -1972.9446 0 1082600 -1972.9519 -1972.9519 -24.070707 -29.87274 -31.937412 -10.401969 -1972.9519 0 1082700 -1972.952 -1972.952 11.498458 33.734101 -9.6376077 10.39888 -1972.952 0 1082800 -1972.952 -1972.952 0.48829599 -2.0184389 1.8812792 1.6020476 -1972.952 0 1082900 -1972.952 -1972.952 -0.21877883 -0.12163604 -0.31021912 -0.22448134 -1972.952 0 1083000 -1972.952 -1972.952 0.0029285552 -0.033506271 0.032309327 0.0099826097 -1972.952 0 1083100 -1972.952 -1972.952 0.0025237134 0.0032696272 0.00156115 0.0027403631 -1972.952 0 1083200 -1972.952 -1972.952 -5.9997133e-05 -7.9192671e-05 -5.0325441e-05 -5.0473288e-05 -1972.952 0 1083300 -1972.952 -1972.952 -3.6333276e-07 -7.1367704e-07 -8.9273289e-07 5.1641163e-07 -1972.952 0 1083344 -1972.952 -1972.952 2.8405778e-07 3.7320622e-07 -3.5598034e-07 8.3494746e-07 -1972.952 0 Loop time of 3.41594 on 1 procs for 873 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 = -1972.87072144 -1972.95197852 -1972.95197852 Force two-norm initial, final = 17.0896 8.57288e-10 Force max component initial, final = 14.7722 7.23365e-10 Final line search alpha, max atom move = 1 7.23365e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5939 | 2.5939 | 2.5939 | 0.0 | 75.94 Neigh | 0.41765 | 0.41765 | 0.41765 | 0.0 | 12.23 Comm | 0.081548 | 0.081548 | 0.081548 | 0.0 | 2.39 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.01128 | 0.01128 | 0.01128 | 0.0 | 0.33 Other | | 0.3113 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 169 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 : 1083344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083344 -1971.3555 -1971.3555 9012.8412 5443.5197 -3514.3991 25109.403 -1971.3555 0 1083400 -1971.5161 -1971.5161 -1102.0752 -3221.8106 -1241.8789 1157.4639 -1971.5161 0 1083500 -1971.52 -1971.52 21.832756 60.818584 40.785753 -36.10607 -1971.52 0 1083600 -1971.5202 -1971.5202 -6.0579663 -4.9473377 -10.521744 -2.704817 -1971.5202 0 1083700 -1971.5202 -1971.5202 -11.83732 -12.352474 -22.425042 -0.7344449 -1971.5202 0 1083800 -1971.5202 -1971.5202 -2.3640784 5.0772439 14.010643 -26.180123 -1971.5202 0 1083900 -1971.5202 -1971.5202 -0.063064496 -0.44394834 0.33222103 -0.077466172 -1971.5202 0 1084000 -1971.5202 -1971.5202 -0.047019661 -0.25100609 -0.11952746 0.22947457 -1971.5202 0 1084100 -1971.5202 -1971.5202 -0.0004696126 -0.0040857604 0.0024712593 0.00020566323 -1971.5202 0 1084200 -1971.5202 -1971.5202 4.0666793e-06 5.1085039e-06 4.4471629e-06 2.6443711e-06 -1971.5202 0 1084300 -1971.5202 -1971.5202 1.9020705e-07 1.6442568e-07 1.5181778e-07 2.5437768e-07 -1971.5202 0 1084309 -1971.5202 -1971.5202 1.5260158e-08 1.708606e-08 -4.101788e-08 6.9712296e-08 -1971.5202 0 Loop time of 4.0313 on 1 procs for 965 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 = -1971.3554698 -1971.52019025 -1971.52019025 Force two-norm initial, final = 23.6045 1.09858e-10 Force max component initial, final = 21.7631 6.04141e-11 Final line search alpha, max atom move = 1 6.04141e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7535 | 2.7535 | 2.7535 | 0.0 | 68.30 Neigh | 0.73838 | 0.73838 | 0.73838 | 0.0 | 18.32 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 3.67 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.03 Other | | 0.3899 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 258 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 : 1084309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084309 -1969.6488 -1969.6488 10646.855 3947.0126 -2322.9929 30316.545 -1969.6488 0 1084400 -1969.8722 -1969.8722 2395.817 1319.6581 1664.6658 4203.1273 -1969.8722 0 1084500 -1969.8751 -1969.8751 42.412435 -36.712678 -57.920849 221.87083 -1969.8751 0 1084600 -1969.8751 -1969.8751 3.0072375 2.6649314 1.7519758 4.6048054 -1969.8751 0 1084700 -1969.8751 -1969.8751 -6.9891308 -12.246944 -2.7987837 -5.9216651 -1969.8751 0 1084800 -1969.8751 -1969.8751 -3.5301642 -5.9803403 -3.1782744 -1.4318778 -1969.8751 0 1084900 -1969.8751 -1969.8751 0.13093768 -0.16514925 0.35952777 0.19843453 -1969.8751 0 1085000 -1969.8751 -1969.8751 -0.21250579 -0.55483581 -0.20100121 0.11831963 -1969.8751 0 1085100 -1969.8751 -1969.8751 -0.018073821 -0.016708763 -0.024520808 -0.012991893 -1969.8751 0 1085200 -1969.8751 -1969.8751 -6.4688804e-05 -0.00013520719 -9.8373501e-06 -4.902187e-05 -1969.8751 0 1085300 -1969.8751 -1969.8751 -1.0790673e-06 -2.9799149e-06 -2.3487544e-06 2.0914675e-06 -1969.8751 0 1085400 -1969.8751 -1969.8751 -2.3044326e-07 1.348321e-07 -4.7516311e-07 -3.5099877e-07 -1969.8751 0 1085454 -1969.8751 -1969.8751 1.3882819e-08 2.4223673e-08 1.5967842e-08 1.4569414e-09 -1969.8751 0 Loop time of 4.55807 on 1 procs for 1145 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 = -1969.64884356 -1969.87512447 -1969.87512447 Force two-norm initial, final = 27.9371 4.49341e-11 Force max component initial, final = 26.289 2.10197e-11 Final line search alpha, max atom move = 1 2.10197e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5177 | 3.5177 | 3.5177 | 0.0 | 77.17 Neigh | 0.50162 | 0.50162 | 0.50162 | 0.0 | 11.01 Comm | 0.1758 | 0.1758 | 0.1758 | 0.0 | 3.86 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.03 Other | | 0.3614 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1085454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085454 -1967.9399 -1967.9399 11237.307 2548.4491 -1387.2095 32550.681 -1967.9399 0 1085500 -1968.1765 -1968.1765 -50.196448 -352.23934 -405.11924 606.76923 -1968.1765 0 1085600 -1968.1894 -1968.1894 -26.378919 -159.52012 57.687242 22.696119 -1968.1894 0 1085700 -1968.1899 -1968.1899 27.938545 12.408485 15.704965 55.702185 -1968.1899 0 1085800 -1968.1899 -1968.1899 -14.316971 6.0491523 -37.128287 -11.871779 -1968.1899 0 1085900 -1968.1899 -1968.1899 1.507622 1.0677171 0.15618671 3.298962 -1968.1899 0 1086000 -1968.1899 -1968.1899 0.45793138 0.73341354 0.34692944 0.29345116 -1968.1899 0 1086100 -1968.1899 -1968.1899 -0.24303625 0.21592837 0.11022438 -1.0552615 -1968.1899 0 1086200 -1968.1899 -1968.1899 -0.13910585 -0.0053291964 -0.35497461 -0.057013756 -1968.1899 0 1086300 -1968.1899 -1968.1899 0.071795527 0.15940307 0.010951959 0.04503155 -1968.1899 0 1086400 -1968.1899 -1968.1899 0.01343554 0.019700963 0.0068662088 0.013739447 -1968.1899 0 1086500 -1968.1899 -1968.1899 0.00045366922 -0.011010241 0.0067425711 0.0056286772 -1968.1899 0 1086600 -1968.1899 -1968.1899 -8.9672778e-07 -1.1624365e-05 9.0444573e-06 -1.1027603e-07 -1968.1899 0 1086659 -1968.1899 -1968.1899 -2.7059522e-08 3.0699772e-07 -1.4799074e-07 -2.4018555e-07 -1968.1899 0 Loop time of 4.361 on 1 procs for 1205 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 = -1967.93988353 -1968.18989169 -1968.18989169 Force two-norm initial, final = 29.7536 4.84725e-10 Force max component initial, final = 28.2428 2.66569e-10 Final line search alpha, max atom move = 1 2.66569e-10 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3437 | 3.3437 | 3.3437 | 0.0 | 76.67 Neigh | 0.51183 | 0.51183 | 0.51183 | 0.0 | 11.74 Comm | 0.11712 | 0.11712 | 0.11712 | 0.0 | 2.69 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.03 Other | | 0.3867 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 245 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 : 1086659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086659 -1966.3451 -1966.3451 10653.016 895.3283 -792.66753 31856.387 -1966.3451 0 1086700 -1966.5692 -1966.5692 -286.89006 432.11176 -1464.0241 171.24215 -1966.5692 0 1086800 -1966.5807 -1966.5807 -20.277663 -238.49441 257.60702 -79.945597 -1966.5807 0 1086900 -1966.581 -1966.581 -1.0599439 -26.621382 14.554458 8.887092 -1966.581 0 1087000 -1966.5811 -1966.5811 -39.194504 -14.567943 -64.289981 -38.725588 -1966.5811 0 1087100 -1966.5811 -1966.5811 -0.16058823 2.5628552 0.20611606 -3.250736 -1966.5811 0 1087200 -1966.5811 -1966.5811 0.0119016 0.01568893 0.0053188809 0.01469699 -1966.5811 0 1087300 -1966.5811 -1966.5811 7.4776853e-05 -0.0004513929 -8.3030982e-05 0.00075875444 -1966.5811 0 1087400 -1966.5811 -1966.5811 5.5293673e-05 4.3573784e-05 6.3993074e-05 5.8314161e-05 -1966.5811 0 1087435 -1966.5811 -1966.5811 4.249769e-07 5.4771101e-07 3.3700289e-09 7.2384965e-07 -1966.5811 0 Loop time of 3.04738 on 1 procs for 776 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 = -1966.34512622 -1966.58106249 -1966.58106249 Force two-norm initial, final = 29.0214 8.7787e-10 Force max component initial, final = 27.6581 6.28413e-10 Final line search alpha, max atom move = 1 6.28413e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0936 | 2.0936 | 2.0936 | 0.0 | 68.70 Neigh | 0.52646 | 0.52646 | 0.52646 | 0.0 | 17.28 Comm | 0.13864 | 0.13864 | 0.13864 | 0.0 | 4.55 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.03 Other | | 0.2876 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 1087435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087435 -1964.909 -1964.909 9817.281 0.4463627 -403.18514 29854.582 -1964.909 0 1087500 -1965.109 -1965.109 84.367391 41.755457 73.913045 137.43367 -1965.109 0 1087600 -1965.1136 -1965.1136 -58.323143 -129.72281 -72.574259 27.327641 -1965.1136 0 1087700 -1965.1137 -1965.1137 -1.9200696 16.776101 -14.540505 -7.9958045 -1965.1137 0 1087800 -1965.1137 -1965.1137 3.0650683 3.2595152 2.8642446 3.0714452 -1965.1137 0 1087900 -1965.1137 -1965.1137 -0.18400035 -0.42110025 -0.10330654 -0.027594261 -1965.1137 0 1088000 -1965.1137 -1965.1137 -0.10191542 -0.011995871 -0.08272515 -0.21102523 -1965.1137 0 1088100 -1965.1137 -1965.1137 0.00063799998 0.0011061488 0.00083918104 -3.1329893e-05 -1965.1137 0 1088200 -1965.1137 -1965.1137 0.00059173096 0.000496035 0.00033167603 0.00094748186 -1965.1137 0 1088251 -1965.1137 -1965.1137 2.3478409e-06 3.112961e-06 3.0611448e-06 8.6941709e-07 -1965.1137 0 Loop time of 3.33706 on 1 procs for 816 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 = -1964.90904612 -1965.11369469 -1965.11369469 Force two-norm initial, final = 27.1561 4.72185e-09 Force max component initial, final = 25.9365 2.70636e-09 Final line search alpha, max atom move = 1 2.70636e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5162 | 2.5162 | 2.5162 | 0.0 | 75.40 Neigh | 0.38409 | 0.38409 | 0.38409 | 0.0 | 11.51 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 3.98 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.03 Other | | 0.3028 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 183 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 : 1088251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088251 -1963.6516 -1963.6516 8792.8326 -495.17561 -155.81498 27029.488 -1963.6516 0 1088300 -1963.8115 -1963.8115 0.47900492 491.00052 -148.96523 -340.59827 -1963.8115 0 1088400 -1963.8178 -1963.8178 -39.291316 365.06706 -314.70414 -168.23686 -1963.8178 0 1088500 -1963.8185 -1963.8185 6.240465 22.961283 -9.8182873 5.5783993 -1963.8185 0 1088600 -1963.8185 -1963.8185 -15.7173 -22.036582 -26.119036 1.0037175 -1963.8185 0 1088700 -1963.8185 -1963.8185 0.93993111 1.5752041 0.83429803 0.41029125 -1963.8185 0 1088800 -1963.8185 -1963.8185 0.10588102 -0.03417133 0.58867613 -0.23686175 -1963.8185 0 1088900 -1963.8185 -1963.8185 -0.31530287 -0.23930089 0.1085765 -0.81518423 -1963.8185 0 1089000 -1963.8185 -1963.8185 -0.012100779 -0.013020773 -0.010257864 -0.013023699 -1963.8185 0 1089100 -1963.8185 -1963.8185 -2.8075621e-06 -2.8089609e-06 -2.9312708e-06 -2.6824547e-06 -1963.8185 0 1089141 -1963.8185 -1963.8185 1.0183141e-07 6.2179452e-08 5.4421924e-08 1.8889286e-07 -1963.8185 0 Loop time of 3.69113 on 1 procs for 890 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 = -1963.65155935 -1963.81850794 -1963.81850794 Force two-norm initial, final = 24.5626 3.02782e-10 Force max component initial, final = 23.4966 1.642e-10 Final line search alpha, max atom move = 1 1.642e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.627 | 2.627 | 2.627 | 0.0 | 71.17 Neigh | 0.62844 | 0.62844 | 0.62844 | 0.0 | 17.03 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 3.28 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Other | | 0.3134 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 223 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 : 1089141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089141 -1963.8679 -1963.8679 -299.52893 -70.775494 110.27799 -938.08928 -1963.8679 0 1089200 -1963.8681 -1963.8681 27.703422 104.27193 -138.64292 117.48126 -1963.8681 0 1089300 -1963.8681 -1963.8681 0.96811638 1.2005116 0.96678449 0.73705301 -1963.8681 0 1089400 -1963.8681 -1963.8681 0.10025613 0.295272 0.11280236 -0.10730598 -1963.8681 0 1089500 -1963.8681 -1963.8681 -0.019591034 -0.029457908 0.02534429 -0.054659483 -1963.8681 0 1089600 -1963.8681 -1963.8681 0.0068039394 -0.0070301581 0.016470205 0.010971772 -1963.8681 0 1089700 -1963.8681 -1963.8681 -6.2744972e-05 3.5021003e-05 -8.5004538e-05 -0.00013825138 -1963.8681 0 1089800 -1963.8681 -1963.8681 2.6941224e-05 -0.00022037014 0.00019569759 0.00010549622 -1963.8681 0 1089894 -1963.8681 -1963.8681 -2.2848982e-08 1.8999339e-07 2.1610559e-06 -2.4195962e-06 -1963.8681 0 Loop time of 2.76575 on 1 procs for 753 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.8678866 -1963.86811926 -1963.86811926 Force two-norm initial, final = 0.859511 3.9258e-09 Force max component initial, final = 0.815945 2.10455e-09 Final line search alpha, max atom move = 1 2.10455e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.216 | 2.216 | 2.216 | 0.0 | 80.12 Neigh | 0.16525 | 0.16525 | 0.16525 | 0.0 | 5.97 Comm | 0.083785 | 0.083785 | 0.083785 | 0.0 | 3.03 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.03 Other | | 0.2996 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 1089894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089894 -1962.6242 -1962.6242 7604.513 -855.72194 -22.806156 23692.067 -1962.6242 0 1089900 -1962.7094 -1962.7094 -609.54649 -143.85749 539.74659 -2224.5286 -1962.7094 0 1090000 -1962.7513 -1962.7513 -182.40477 -104.77745 -501.38691 58.950054 -1962.7513 0 1090100 -1962.7524 -1962.7524 -102.21175 -121.19435 -71.586966 -113.85393 -1962.7524 0 1090200 -1962.7524 -1962.7524 -4.336592 -1.7527642 -5.2601002 -5.9969115 -1962.7524 0 1090300 -1962.7524 -1962.7524 3.8775884 13.574752 -2.7616808 0.81969442 -1962.7524 0 1090400 -1962.7524 -1962.7524 -1.7971391 -0.94550889 -1.4197308 -3.0261775 -1962.7524 0 1090500 -1962.7524 -1962.7524 0.11620597 0.14195183 0.087130741 0.11953535 -1962.7524 0 1090600 -1962.7524 -1962.7524 0.015304645 0.014908167 0.015540472 0.015465295 -1962.7524 0 1090700 -1962.7524 -1962.7524 -4.3475713e-06 -4.959735e-06 -5.6770451e-06 -2.4059337e-06 -1962.7524 0 1090782 -1962.7524 -1962.7524 2.3480482e-07 1.2123832e-07 1.1293841e-07 4.7023772e-07 -1962.7524 0 Loop time of 3.13674 on 1 procs for 888 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 = -1962.62419189 -1962.75238859 -1962.75238859 Force two-norm initial, final = 21.5218 4.36389e-10 Force max component initial, final = 20.6068 4.08998e-10 Final line search alpha, max atom move = 1 4.08998e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3681 | 2.3681 | 2.3681 | 0.0 | 75.50 Neigh | 0.3473 | 0.3473 | 0.3473 | 0.0 | 11.07 Comm | 0.13121 | 0.13121 | 0.13121 | 0.0 | 4.18 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.04 Other | | 0.2887 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 193 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 : 1090782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090782 -1961.7176 -1961.7176 6361.2998 -1095.7917 42.203225 20137.488 -1961.7176 0 1090800 -1961.798 -1961.798 -1730.4938 -2672.0748 -2123.6115 -395.79525 -1961.798 0 1090900 -1961.8113 -1961.8113 -117.53926 -215.57629 -128.09749 -8.9440155 -1961.8113 0 1091000 -1961.8114 -1961.8114 6.0662296 13.7509 1.1255064 3.3222818 -1961.8114 0 1091100 -1961.8114 -1961.8114 7.2704488 11.370586 -0.038518599 10.479279 -1961.8114 0 1091200 -1961.8114 -1961.8114 5.0464548 8.2449772 1.7080308 5.1863563 -1961.8114 0 1091300 -1961.8114 -1961.8114 -0.43113327 -0.56597775 0.20462174 -0.93204379 -1961.8114 0 1091383 -1961.8114 -1961.8114 -0.21558996 -0.39828531 -0.17571081 -0.072773747 -1961.8114 0 Loop time of 2.41537 on 1 procs for 601 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 = -1961.71760289 -1961.8113668 -1961.8113668 Force two-norm initial, final = 18.3015 0.000411244 Force max component initial, final = 17.5241 0.000346769 Final line search alpha, max atom move = 1 0.000346769 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5921 | 1.5921 | 1.5921 | 0.0 | 65.92 Neigh | 0.46678 | 0.46678 | 0.46678 | 0.0 | 19.33 Comm | 0.13802 | 0.13802 | 0.13802 | 0.0 | 5.71 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.03 Other | | 0.2176 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1091383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091383 -1960.9721 -1960.9721 5163.6037 -1189.5457 24.849057 16655.508 -1960.9721 0 1091400 -1961.0277 -1961.0277 372.71334 110.51473 236.40478 771.22052 -1961.0277 0 1091500 -1961.0366 -1961.0366 62.58638 710.37974 -421.32791 -101.29269 -1961.0366 0 1091600 -1961.037 -1961.037 3.0140869 41.878427 -26.006335 -6.829831 -1961.037 0 1091700 -1961.037 -1961.037 -5.4859669 -4.3585618 -8.5705598 -3.5287791 -1961.037 0 1091800 -1961.0371 -1961.0371 9.2608982 11.678206 3.460606 12.643883 -1961.0371 0 1091871 -1961.0371 -1961.0371 -0.014619612 0.41960486 -0.14195227 -0.32151142 -1961.0371 0 Loop time of 2.15105 on 1 procs for 488 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 = -1960.97212891 -1961.03705048 -1961.03705048 Force two-norm initial, final = 15.1465 0.000762471 Force max component initial, final = 14.5005 0.000365465 Final line search alpha, max atom move = 1 0.000365465 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4513 | 1.4513 | 1.4513 | 0.0 | 67.47 Neigh | 0.45131 | 0.45131 | 0.45131 | 0.0 | 20.98 Comm | 0.10862 | 0.10862 | 0.10862 | 0.0 | 5.05 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.03 Other | | 0.1391 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 1091871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091871 -1960.3792 -1960.3792 4116.1774 -1067.3717 114.03942 13301.864 -1960.3792 0 1091900 -1960.4177 -1960.4177 -2216.368 -1690.109 -2470.8929 -2488.102 -1960.4177 0 1092000 -1960.4211 -1960.4211 -15.312835 7.5559861 40.739853 -94.234344 -1960.4211 0 1092100 -1960.4211 -1960.4211 -12.923406 -1.1109399 -0.14340964 -37.515869 -1960.4211 0 1092200 -1960.4211 -1960.4211 2.1745504 -10.338706 3.1024126 13.759944 -1960.4211 0 1092300 -1960.4211 -1960.4211 1.3119836 3.9861955 -1.7260445 1.6757998 -1960.4211 0 1092400 -1960.4211 -1960.4211 0.18405516 1.7387737 -1.7155003 0.52889211 -1960.4211 0 1092500 -1960.4211 -1960.4211 -0.028842523 0.38238007 -0.55497529 0.086067653 -1960.4211 0 1092600 -1960.4211 -1960.4211 -0.72295425 -4.8726142 0.87324226 1.8305092 -1960.4211 0 1092700 -1960.4211 -1960.4211 0.032511765 0.054264501 -0.045299356 0.088570149 -1960.4211 0 1092800 -1960.4211 -1960.4211 -0.004687487 -0.011041574 -0.0071019452 0.0040810585 -1960.4211 0 1092900 -1960.4211 -1960.4211 -0.00023613886 0.002058984 -0.0001350376 -0.002632363 -1960.4211 0 1093000 -1960.4211 -1960.4211 5.991017e-08 1.7017708e-08 3.0477635e-08 1.3223517e-07 -1960.4211 0 1093056 -1960.4211 -1960.4211 -6.3777003e-08 -9.1337509e-08 -2.5871478e-07 1.5872128e-07 -1960.4211 0 Loop time of 4.38667 on 1 procs for 1185 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 = -1960.3791827 -1960.42114281 -1960.42114281 Force two-norm initial, final = 12.1007 2.81614e-10 Force max component initial, final = 11.5851 2.25387e-10 Final line search alpha, max atom move = 1 2.25387e-10 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4095 | 3.4095 | 3.4095 | 0.0 | 77.73 Neigh | 0.34822 | 0.34822 | 0.34822 | 0.0 | 7.94 Comm | 0.1268 | 0.1268 | 0.1268 | 0.0 | 2.89 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.03 Other | | 0.5004 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1093056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093056 -1959.9302 -1959.9302 3130.0384 -792.39749 92.204297 10090.308 -1959.9302 0 1093100 -1959.9536 -1959.9536 -153.99854 18.656725 -237.586 -243.06634 -1959.9536 0 1093200 -1959.9545 -1959.9545 -113.14125 -191.70255 -176.15505 28.43386 -1959.9545 0 1093300 -1959.9546 -1959.9546 -2.2106264 -4.8275603 -1.2609703 -0.54334871 -1959.9546 0 1093400 -1959.9546 -1959.9546 0.6634994 -4.3808675 2.2268743 4.1444914 -1959.9546 0 1093500 -1959.9546 -1959.9546 -0.22967825 -0.15221904 -0.59760067 0.060784975 -1959.9546 0 1093600 -1959.9546 -1959.9546 0.0082492843 0.006292919 0.035669998 -0.017215064 -1959.9546 0 1093700 -1959.9546 -1959.9546 0.00026369179 -2.6326351e-05 0.001502967 -0.00068556524 -1959.9546 0 1093800 -1959.9546 -1959.9546 -6.1981211e-07 -2.9822885e-05 2.92838e-05 -1.3203513e-06 -1959.9546 0 1093900 -1959.9546 -1959.9546 3.4278887e-09 -1.6391229e-08 -4.0656568e-08 6.7331463e-08 -1959.9546 0 1093911 -1959.9546 -1959.9546 -1.5583176e-07 -3.1161412e-07 9.4396022e-08 -2.5027718e-07 -1959.9546 0 Loop time of 3.14852 on 1 procs for 855 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 = -1959.93015399 -1959.95459977 -1959.95459977 Force two-norm initial, final = 9.17452 3.63201e-10 Force max component initial, final = 8.79076 2.71551e-10 Final line search alpha, max atom move = 1 2.71551e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.48 | 2.48 | 2.48 | 0.0 | 78.77 Neigh | 0.2838 | 0.2838 | 0.2838 | 0.0 | 9.01 Comm | 0.083974 | 0.083974 | 0.083974 | 0.0 | 2.67 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.03 Other | | 0.2995 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 1093911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093911 -1959.6186 -1959.6186 2069.9286 -684.24512 6.4236811 6887.6071 -1959.6186 0 1094000 -1959.6303 -1959.6303 -99.331715 -414.77633 -48.344032 165.12522 -1959.6303 0 1094100 -1959.6304 -1959.6304 -11.614537 -3.0579446 -3.6977676 -28.0879 -1959.6304 0 1094200 -1959.6304 -1959.6304 -0.67769255 -0.53687348 1.3201754 -2.8163795 -1959.6304 0 1094300 -1959.6304 -1959.6304 -0.088369187 0.59891259 -0.83665022 -0.027369932 -1959.6304 0 1094398 -1959.6304 -1959.6304 -0.15611233 -0.059929733 -0.24906341 -0.15934385 -1959.6304 0 Loop time of 2.16589 on 1 procs for 487 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.618636 -1959.63037939 -1959.63037939 Force two-norm initial, final = 6.27666 0.00026739 Force max component initial, final = 6.00199 0.000217071 Final line search alpha, max atom move = 1 0.000217071 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4699 | 1.4699 | 1.4699 | 0.0 | 67.87 Neigh | 0.37259 | 0.37259 | 0.37259 | 0.0 | 17.20 Comm | 0.078422 | 0.078422 | 0.078422 | 0.0 | 3.62 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.03 Other | | 0.2443 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 1094398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094398 -1959.4409 -1959.4409 1145.1864 -388.35604 -50.17897 3874.0941 -1959.4409 0 1094400 -1959.4412 -1959.4412 181.70447 599.46324 542.87077 -597.22061 -1959.4412 0 1094500 -1959.4447 -1959.4447 9.4413197 3.2452624 20.378602 4.700095 -1959.4447 0 1094600 -1959.4447 -1959.4447 2.9331132 5.9214322 -0.25624293 3.1341502 -1959.4447 0 1094700 -1959.4447 -1959.4447 0.43560278 1.8030999 -1.1749332 0.67864169 -1959.4447 0 1094800 -1959.4447 -1959.4447 -0.26180557 -0.27037517 -0.28546363 -0.2295779 -1959.4447 0 1094845 -1959.4447 -1959.4447 0.01836378 0.337667 -0.25634496 -0.026230702 -1959.4447 0 Loop time of 1.93061 on 1 procs for 447 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 = -1959.44090177 -1959.44474684 -1959.44474684 Force two-norm initial, final = 3.53415 0.000377868 Force max component initial, final = 3.37651 0.000294327 Final line search alpha, max atom move = 1 0.000294327 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3738 | 1.3738 | 1.3738 | 0.0 | 71.16 Neigh | 0.35158 | 0.35158 | 0.35158 | 0.0 | 18.21 Comm | 0.030859 | 0.030859 | 0.030859 | 0.0 | 1.60 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.03 Other | | 0.1738 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 122 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 : 1094845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094845 -1959.3935 -1959.3935 369.13437 28.149484 -35.228618 1114.4822 -1959.3935 0 1094900 -1959.3938 -1959.3938 -13.035133 -21.135371 -28.407337 10.43731 -1959.3938 0 1095000 -1959.3938 -1959.3938 10.057116 0.62157078 0.85426638 28.695511 -1959.3938 0 1095100 -1959.3938 -1959.3938 0.36061967 0.73944183 -1.6829887 2.0254058 -1959.3938 0 1095200 -1959.3938 -1959.3938 -0.01332962 -0.019790136 -0.08379828 0.063599557 -1959.3938 0 1095300 -1959.3938 -1959.3938 0.0025144562 0.0090603412 -0.009008358 0.0074913854 -1959.3938 0 1095400 -1959.3938 -1959.3938 0.00018461273 7.6393096e-05 0.00038217059 9.5274493e-05 -1959.3938 0 1095445 -1959.3938 -1959.3938 6.3545143e-06 6.5577468e-06 7.1191165e-06 5.3866796e-06 -1959.3938 0 Loop time of 2.2435 on 1 procs for 600 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 = -1959.39346209 -1959.39376904 -1959.39376904 Force two-norm initial, final = 1.00956 1.20007e-08 Force max component initial, final = 0.971431 6.20551e-09 Final line search alpha, max atom move = 1 6.20551e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6217 | 1.6217 | 1.6217 | 0.0 | 72.28 Neigh | 0.22264 | 0.22264 | 0.22264 | 0.0 | 9.92 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 4.74 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.03 Other | | 0.2921 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 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 : 1095445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095445 -1959.4751 -1959.4751 -525.92259 148.35442 -8.4558694 -1717.6663 -1959.4751 0 1095500 -1959.4758 -1959.4758 26.954013 64.335961 70.746815 -54.220736 -1959.4758 0 1095600 -1959.4758 -1959.4758 -3.7330837 -8.2828768 10.179224 -13.095598 -1959.4758 0 1095700 -1959.4758 -1959.4758 -0.11307659 -0.025416319 -0.60556138 0.29174792 -1959.4758 0 1095800 -1959.4758 -1959.4758 -0.11029404 -0.10084236 -0.069916164 -0.1601236 -1959.4758 0 1095900 -1959.4758 -1959.4758 0.0072219339 0.0017733926 0.012524859 0.0073675506 -1959.4758 0 1096000 -1959.4758 -1959.4758 -1.2816343e-06 -5.8884824e-05 -5.8472631e-05 0.00011351255 -1959.4758 0 1096100 -1959.4758 -1959.4758 -3.0129345e-05 -4.6287126e-05 -1.2451091e-05 -3.1649817e-05 -1959.4758 0 1096200 -1959.4758 -1959.4758 9.4296303e-08 4.3021195e-08 5.4671118e-08 1.851966e-07 -1959.4758 0 1096300 -1959.4758 -1959.4758 6.3642072e-09 2.3659979e-08 4.3375583e-10 -5.0011136e-09 -1959.4758 0 1096306 -1959.4758 -1959.4758 -4.6051152e-08 -9.1825113e-08 -3.6804228e-08 -9.5241147e-09 -1959.4758 0 Loop time of 2.74343 on 1 procs for 861 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 = -1959.47509025 -1959.47584848 -1959.47584848 Force two-norm initial, final = 1.56205 9.09256e-11 Force max component initial, final = 1.49724 8.00374e-11 Final line search alpha, max atom move = 1 8.00374e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0739 | 2.0739 | 2.0739 | 0.0 | 75.60 Neigh | 0.29345 | 0.29345 | 0.29345 | 0.0 | 10.70 Comm | 0.075844 | 0.075844 | 0.075844 | 0.0 | 2.76 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.03 Other | | 0.299 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1096306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096306 -1959.6871 -1959.6871 -1367.3307 383.14356 -80.149181 -4404.9865 -1959.6871 0 1096400 -1959.6922 -1959.6922 33.818938 -100.30493 62.474592 139.28715 -1959.6922 0 1096500 -1959.6922 -1959.6922 -1.8058491 -3.9922448 -1.1833235 -0.24197914 -1959.6922 0 1096600 -1959.6922 -1959.6922 -2.3051928 -3.7609336 -6.3937338 3.239089 -1959.6922 0 1096700 -1959.6922 -1959.6922 -0.3970987 -0.16467713 -0.67864927 -0.34796968 -1959.6922 0 1096800 -1959.6922 -1959.6922 -0.021946331 -0.01155207 -0.025500265 -0.028786657 -1959.6922 0 1096807 -1959.6922 -1959.6922 0.021011393 0.011763016 0.0051379907 0.046133173 -1959.6922 0 Loop time of 1.85133 on 1 procs for 501 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 = -1959.68705859 -1959.6922337 -1959.6922337 Force two-norm initial, final = 4.01049 4.54679e-05 Force max component initial, final = 3.83952 4.02109e-05 Final line search alpha, max atom move = 1 4.02109e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3298 | 1.3298 | 1.3298 | 0.0 | 71.83 Neigh | 0.25213 | 0.25213 | 0.25213 | 0.0 | 13.62 Comm | 0.055938 | 0.055938 | 0.055938 | 0.0 | 3.02 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.03 Other | | 0.2128 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 1096807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096807 -1960.0343 -1960.0343 -2149.146 607.97935 11.986914 -7067.4043 -1960.0343 0 1096900 -1960.0477 -1960.0477 81.842335 368.36202 -210.04337 87.208357 -1960.0477 0 1097000 -1960.0479 -1960.0479 6.6178226 45.188502 -3.2250837 -22.10995 -1960.0479 0 1097100 -1960.0479 -1960.0479 -1.149868 -3.536649 -0.7193863 0.80643129 -1960.0479 0 1097200 -1960.0479 -1960.0479 -0.034129118 0.038506569 -0.19516269 0.054268767 -1960.0479 0 1097300 -1960.0479 -1960.0479 0.074682659 0.05673445 0.060039849 0.10727368 -1960.0479 0 1097400 -1960.0479 -1960.0479 0.29709127 0.1838022 0.22647728 0.48099434 -1960.0479 0 1097438 -1960.0479 -1960.0479 -0.029204537 0.011555778 0.0012039265 -0.10037331 -1960.0479 0 Loop time of 2.6449 on 1 procs for 631 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 = -1960.03434067 -1960.04787756 -1960.04787756 Force two-norm initial, final = 6.43263 0.00014365 Force max component initial, final = 6.15947 8.74782e-05 Final line search alpha, max atom move = 1 8.74782e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8717 | 1.8717 | 1.8717 | 0.0 | 70.77 Neigh | 0.44018 | 0.44018 | 0.44018 | 0.0 | 16.64 Comm | 0.098072 | 0.098072 | 0.098072 | 0.0 | 3.71 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.03 Other | | 0.2341 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 168 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 : 1097438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097438 -1960.5214 -1960.5214 -3093.08 719.25435 -164.64401 -9833.8503 -1960.5214 0 1097500 -1960.547 -1960.547 131.49033 59.071141 113.37393 222.02591 -1960.547 0 1097600 -1960.5477 -1960.5477 -13.929287 -19.358287 -22.18712 -0.24245571 -1960.5477 0 1097700 -1960.5477 -1960.5477 -11.880767 8.1884695 -14.180176 -29.650595 -1960.5477 0 1097800 -1960.5477 -1960.5477 0.45056208 0.45613582 0.52373109 0.37181934 -1960.5477 0 1097900 -1960.5477 -1960.5477 1.210606 0.91133225 1.8221492 0.89833641 -1960.5477 0 1098000 -1960.5477 -1960.5477 0.088192894 -0.14747403 -0.025085967 0.43713868 -1960.5477 0 1098027 -1960.5477 -1960.5477 0.1235998 0.0093597194 0.11994575 0.24149394 -1960.5477 0 Loop time of 2.26339 on 1 procs for 589 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 = -1960.52137852 -1960.54767891 -1960.54767891 Force two-norm initial, final = 8.93632 0.000240274 Force max component initial, final = 8.56896 0.00021043 Final line search alpha, max atom move = 1 0.00021043 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.467 | 1.467 | 1.467 | 0.0 | 64.82 Neigh | 0.48182 | 0.48182 | 0.48182 | 0.0 | 21.29 Comm | 0.0631 | 0.0631 | 0.0631 | 0.0 | 2.79 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.03 Other | | 0.2507 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 1098027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098027 -1961.1554 -1961.1554 -3859.1479 914.60697 -85.346989 -12406.704 -1961.1554 0 1098100 -1961.197 -1961.197 78.167857 13.438319 229.44867 -8.3834206 -1961.197 0 1098200 -1961.1983 -1961.1983 -6.7645228 -9.4202004 -6.2489224 -4.6244456 -1961.1983 0 1098300 -1961.1983 -1961.1983 -2.8756358 -12.846839 -3.0448464 7.2647775 -1961.1983 0 1098400 -1961.1983 -1961.1983 4.5675958 -1.6370614 10.994431 4.3454183 -1961.1983 0 1098500 -1961.1983 -1961.1983 -1.6865973 -2.4617671 -2.841381 0.24335615 -1961.1983 0 1098600 -1961.1983 -1961.1983 0.10203578 0.086818259 0.33817304 -0.11888397 -1961.1983 0 1098700 -1961.1983 -1961.1983 0.023693565 -0.063901892 0.079440414 0.055542173 -1961.1983 0 1098800 -1961.1983 -1961.1983 0.00027196635 0.0017026274 -0.0019032657 0.0010165373 -1961.1983 0 1098815 -1961.1983 -1961.1983 -0.0001948532 -0.00043256 0.00019044783 -0.00034244743 -1961.1983 0 Loop time of 3.85811 on 1 procs for 788 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 = -1961.15535919 -1961.1983083 -1961.1983083 Force two-norm initial, final = 11.279 6.68181e-07 Force max component initial, final = 10.8081 3.7669e-07 Final line search alpha, max atom move = 1 3.7669e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.764 | 2.764 | 2.764 | 0.0 | 71.64 Neigh | 0.66763 | 0.66763 | 0.66763 | 0.0 | 17.30 Comm | 0.13648 | 0.13648 | 0.13648 | 0.0 | 3.54 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.39 Other | | 0.2748 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 1098815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098815 -1961.9449 -1961.9449 -4707.1738 920.80545 -30.083577 -15012.243 -1961.9449 0 1098900 -1962.0079 -1962.0079 133.50315 124.15038 231.2864 45.072671 -1962.0079 0 1099000 -1962.009 -1962.009 26.852372 3.6260399 74.041512 2.8895626 -1962.009 0 1099100 -1962.009 -1962.009 -4.8487216 -8.9005461 -3.7011509 -1.9444677 -1962.009 0 1099200 -1962.009 -1962.009 -2.6390364 -2.9245143 -3.5194549 -1.47314 -1962.009 0 1099300 -1962.009 -1962.009 0.35811009 1.5914293 -0.23019698 -0.28690203 -1962.009 0 1099400 -1962.009 -1962.009 0.097699209 -0.11428631 0.36698078 0.040403164 -1962.009 0 1099500 -1962.009 -1962.009 -0.0015436255 0.012059274 -0.0025863582 -0.014103793 -1962.009 0 1099600 -1962.009 -1962.009 -0.00022305144 0.0022299644 -0.0044558846 0.0015567659 -1962.009 0 1099700 -1962.009 -1962.009 3.2175932e-05 1.2027661e-05 5.4484695e-05 3.0015442e-05 -1962.009 0 1099800 -1962.009 -1962.009 1.0917589e-06 1.0338575e-06 1.0204461e-06 1.2209729e-06 -1962.009 0 1099833 -1962.009 -1962.009 -5.549208e-08 -9.2094026e-08 -4.048999e-08 -3.3892224e-08 -1962.009 0 Loop time of 4.51107 on 1 procs for 1018 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 = -1961.94486623 -1962.00903298 -1962.00903298 Force two-norm initial, final = 13.6393 1.00931e-10 Force max component initial, final = 13.0736 8.01667e-11 Final line search alpha, max atom move = 1 8.01667e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5004 | 3.5004 | 3.5004 | 0.0 | 77.60 Neigh | 0.46922 | 0.46922 | 0.46922 | 0.0 | 10.40 Comm | 0.14718 | 0.14718 | 0.14718 | 0.0 | 3.26 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.03 Other | | 0.3927 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1099833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099833 -1962.899 -1962.899 -5541.6132 902.88367 -10.077855 -17517.645 -1962.899 0 1099900 -1962.9858 -1962.9858 96.784684 -584.79271 756.2393 118.90746 -1962.9858 0 1100000 -1962.9885 -1962.9885 -38.546622 28.332203 -101.30085 -42.671221 -1962.9885 0 1100100 -1962.9885 -1962.9885 -26.401963 -8.838919 -45.10681 -25.260159 -1962.9885 0 1100200 -1962.9885 -1962.9885 -2.0810662 -4.1531288 2.9012702 -4.9913399 -1962.9885 0 1100300 -1962.9885 -1962.9885 1.1441622 0.68422734 2.113065 0.63519437 -1962.9885 0 1100400 -1962.9885 -1962.9885 0.0048912091 1.0112759 -0.29062797 -0.70597427 -1962.9885 0 1100454 -1962.9885 -1962.9885 -0.052133692 0.46249195 -0.45986343 -0.15902959 -1962.9885 0 Loop time of 2.95739 on 1 procs for 621 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.89898042 -1962.98851268 -1962.98851268 Force two-norm initial, final = 15.9146 0.00061753 Force max component initial, final = 15.2495 0.000402402 Final line search alpha, max atom move = 1 0.000402402 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0236 | 2.0236 | 2.0236 | 0.0 | 68.43 Neigh | 0.5197 | 0.5197 | 0.5197 | 0.0 | 17.57 Comm | 0.18612 | 0.18612 | 0.18612 | 0.0 | 6.29 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.03 Other | | 0.227 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 272 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100454 -1964.0247 -1964.0247 -6422.0125 670.78564 15.171421 -19951.995 -1964.0247 0 1100500 -1964.1385 -1964.1385 -2468.436 -1546.3447 -3490.8366 -2368.1268 -1964.1385 0 1100600 -1964.1435 -1964.1435 -13.093492 9.9075799 -40.750495 -8.4375603 -1964.1435 0 1100700 -1964.1435 -1964.1435 73.978342 -57.211816 182.70765 96.43919 -1964.1435 0 1100800 -1964.1436 -1964.1436 -6.3539067 -4.7957577 -4.1362881 -10.129674 -1964.1436 0 1100900 -1964.1436 -1964.1436 1.5457371 0.9889036 3.055485 0.59282269 -1964.1436 0 1101000 -1964.1436 -1964.1436 0.32953393 0.03678514 -0.12760123 1.0794179 -1964.1436 0 1101099 -1964.1436 -1964.1436 0.33310699 0.63988458 0.33823814 0.021198252 -1964.1436 0 Loop time of 3.13503 on 1 procs for 645 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 = -1964.02474964 -1964.14355448 -1964.14355448 Force two-norm initial, final = 18.1203 0.000675297 Force max component initial, final = 17.3607 0.000556446 Final line search alpha, max atom move = 1 0.000556446 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0806 | 2.0806 | 2.0806 | 0.0 | 66.37 Neigh | 0.68947 | 0.68947 | 0.68947 | 0.0 | 21.99 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 3.55 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.03 Other | | 0.2524 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 252 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 : 1101099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101099 -1965.3251 -1965.3251 -7283.6487 308.39396 127.50903 -22286.849 -1965.3251 0 1101100 -1965.3319 -1965.3319 3535.9244 5061.1819 4866.475 680.11636 -1965.3319 0 1101200 -1965.4751 -1965.4751 37.81436 52.65021 150.13438 -89.341504 -1965.4751 0 1101300 -1965.4757 -1965.4757 -17.034599 -6.3982988 -5.6274803 -39.078019 -1965.4757 0 1101400 -1965.4757 -1965.4757 -1.9055166 0.90167415 -2.5633773 -4.0548467 -1965.4757 0 1101500 -1965.4757 -1965.4757 -3.379029 -2.8546678 -4.5734487 -2.7089705 -1965.4757 0 1101600 -1965.4757 -1965.4757 0.007335047 0.34890905 -0.26533494 -0.06156897 -1965.4757 0 1101700 -1965.4757 -1965.4757 -0.0040601277 0.0028311779 0.021170575 -0.036182136 -1965.4757 0 1101800 -1965.4757 -1965.4757 -0.0036646511 -0.0019173858 -0.0073805888 -0.0016959786 -1965.4757 0 1101900 -1965.4757 -1965.4757 -0.00013414317 -0.0001436628 -0.00015939235 -9.9374371e-05 -1965.4757 0 1102000 -1965.4757 -1965.4757 5.3113078e-07 4.4446256e-07 3.1492739e-07 8.3400239e-07 -1965.4757 0 1102067 -1965.4757 -1965.4757 -5.3543151e-08 -2.1345172e-07 -1.5077605e-07 2.0359831e-07 -1965.4757 0 Loop time of 3.61546 on 1 procs for 968 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 = -1965.32512186 -1965.47569676 -1965.47569676 Force two-norm initial, final = 20.2337 3.0113e-10 Force max component initial, final = 19.3821 1.85507e-10 Final line search alpha, max atom move = 1 1.85507e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5303 | 2.5303 | 2.5303 | 0.0 | 69.99 Neigh | 0.67008 | 0.67008 | 0.67008 | 0.0 | 18.53 Comm | 0.17635 | 0.17635 | 0.17635 | 0.0 | 4.88 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.03 Other | | 0.2374 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 223 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 : 1102067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102067 -1966.7915 -1966.7915 -7940.2155 -204.87697 322.84272 -23938.612 -1966.7915 0 1102100 -1966.9573 -1966.9573 -2212.4062 -1264.1185 -3943.8818 -1429.2183 -1966.9573 0 1102200 -1966.9708 -1966.9708 378.54074 1018.0022 -73.597508 191.21752 -1966.9708 0 1102300 -1966.9711 -1966.9711 -12.638606 -0.68082814 -19.976421 -17.258569 -1966.9711 0 1102400 -1966.9712 -1966.9712 9.4485945 38.292499 -1.9456728 -8.0010425 -1966.9712 0 1102500 -1966.9712 -1966.9712 -0.62524684 -0.59016788 -0.46393677 -0.82163586 -1966.9712 0 1102600 -1966.9712 -1966.9712 -0.23840414 -0.18726334 -0.78729445 0.25934535 -1966.9712 0 1102700 -1966.9712 -1966.9712 1.0847496 0.14467687 1.1441887 1.9653832 -1966.9712 0 1102800 -1966.9712 -1966.9712 0.042757787 -0.012205957 -0.035345978 0.1758253 -1966.9712 0 1102900 -1966.9712 -1966.9712 0.00019550046 -0.0036583903 0.002782675 0.0014622166 -1966.9712 0 1103000 -1966.9712 -1966.9712 -2.1756577e-06 -3.3330301e-06 7.4772218e-06 -1.0671165e-05 -1966.9712 0 1103100 -1966.9712 -1966.9712 -5.2700342e-08 5.7146924e-07 1.6830194e-07 -8.978722e-07 -1966.9712 0 1103108 -1966.9712 -1966.9712 2.068775e-07 2.7851621e-07 1.9490367e-07 1.4721262e-07 -1966.9712 0 Loop time of 4.30794 on 1 procs for 1041 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 = -1966.79154696 -1966.97116716 -1966.97116716 Force two-norm initial, final = 21.7594 3.35585e-10 Force max component initial, final = 20.8064 2.41899e-10 Final line search alpha, max atom move = 1 2.41899e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2051 | 3.2051 | 3.2051 | 0.0 | 74.40 Neigh | 0.60612 | 0.60612 | 0.60612 | 0.0 | 14.07 Comm | 0.13017 | 0.13017 | 0.13017 | 0.0 | 3.02 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.03 Other | | 0.3651 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 1103108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103108 -1968.3905 -1968.3905 -8445.3232 -980.37873 652.43901 -25008.03 -1968.3905 0 1103200 -1968.5889 -1968.5889 217.20809 248.49699 -265.45631 668.58359 -1968.5889 0 1103300 -1968.5914 -1968.5914 -14.352273 43.53209 -0.38918161 -86.199727 -1968.5914 0 1103400 -1968.5914 -1968.5914 -0.40144327 0.14256337 -1.8590939 0.51220075 -1968.5914 0 1103500 -1968.5914 -1968.5914 0.72372074 2.3487326 -3.8704779 3.6929076 -1968.5914 0 1103600 -1968.5914 -1968.5914 -0.31550361 -0.2446646 -0.54500594 -0.1568403 -1968.5914 0 1103700 -1968.5914 -1968.5914 -0.0048229511 0.0087153555 -0.011803001 -0.011381207 -1968.5914 0 1103800 -1968.5914 -1968.5914 -0.0055656316 -0.014035727 -0.00049451092 -0.0021666569 -1968.5914 0 1103900 -1968.5914 -1968.5914 1.7342308e-08 1.7719713e-07 -1.0985711e-06 9.7340092e-07 -1968.5914 0 1104000 -1968.5914 -1968.5914 -4.4188853e-08 1.3188877e-08 -4.137154e-08 -1.043839e-07 -1968.5914 0 1104009 -1968.5914 -1968.5914 -5.2285794e-08 -1.1087462e-07 -2.401997e-08 -2.1962787e-08 -1968.5914 0 Loop time of 3.50319 on 1 procs for 901 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 = -1968.39053867 -1968.59139921 -1968.59139921 Force two-norm initial, final = 22.7708 1.1078e-10 Force max component initial, final = 21.7225 9.62349e-11 Final line search alpha, max atom move = 1 9.62349e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5842 | 2.5842 | 2.5842 | 0.0 | 73.77 Neigh | 0.5703 | 0.5703 | 0.5703 | 0.0 | 16.28 Comm | 0.10632 | 0.10632 | 0.10632 | 0.0 | 3.04 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.03 Other | | 0.2412 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 1104009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104009 -1970.0535 -1970.0535 -8654.859 -2022.1345 1056.4823 -24998.925 -1970.0535 0 1104100 -1970.2553 -1970.2553 730.98751 1136.4197 235.15138 821.39143 -1970.2553 0 1104200 -1970.2574 -1970.2574 45.050965 76.063429 -4.2419167 63.331383 -1970.2574 0 1104300 -1970.2575 -1970.2575 8.9248405 41.452951 -13.998961 -0.67946875 -1970.2575 0 1104400 -1970.2575 -1970.2575 4.7185559 3.9307671 5.919287 4.3056136 -1970.2575 0 1104500 -1970.2575 -1970.2575 -1.4084232 0.39299119 -4.4381406 -0.18012025 -1970.2575 0 1104600 -1970.2575 -1970.2575 0.067601367 0.051563013 0.071256578 0.079984512 -1970.2575 0 1104700 -1970.2575 -1970.2575 0.01581789 0.043005428 0.017532814 -0.013084573 -1970.2575 0 1104800 -1970.2575 -1970.2575 0.00022000783 0.00028554463 0.00014713395 0.00022734492 -1970.2575 0 1104900 -1970.2575 -1970.2575 6.3662962e-08 -6.7774841e-08 2.6973409e-07 -1.0970365e-08 -1970.2575 0 1104932 -1970.2575 -1970.2575 5.88338e-07 -3.6493071e-07 4.424799e-07 1.6874648e-06 -1970.2575 0 Loop time of 3.69636 on 1 procs for 923 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 = -1970.05345585 -1970.25748023 -1970.25748023 Force two-norm initial, final = 22.8419 1.58357e-09 Force max component initial, final = 21.7007 1.46497e-09 Final line search alpha, max atom move = 1 1.46497e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3594 | 2.3594 | 2.3594 | 0.0 | 63.83 Neigh | 0.91749 | 0.91749 | 0.91749 | 0.0 | 24.82 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 3.10 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.03 Other | | 0.3037 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 259 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 : 1104932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104932 -1971.6566 -1971.6566 -8111.4531 -3248.4202 1984.9283 -23070.867 -1971.6566 0 1105000 -1971.8311 -1971.8311 27.171698 -154.18354 302.54094 -66.842302 -1971.8311 0 1105100 -1971.8346 -1971.8346 13.948049 -12.087476 41.242022 12.689602 -1971.8346 0 1105200 -1971.8346 -1971.8346 -41.057162 -35.830361 -42.444888 -44.896238 -1971.8346 0 1105300 -1971.8346 -1971.8346 -6.2275569 14.805082 -28.473527 -5.0142255 -1971.8346 0 1105400 -1971.8346 -1971.8346 -1.1171567 -3.90486 3.3639809 -2.8105909 -1971.8346 0 1105500 -1971.8346 -1971.8346 0.59510574 3.0478311 -1.5925014 0.32998754 -1971.8346 0 1105600 -1971.8346 -1971.8346 -0.51647854 -0.77728185 -0.99006832 0.21791455 -1971.8346 0 1105700 -1971.8346 -1971.8346 0.11870998 0.010977794 0.2422025 0.10294963 -1971.8346 0 1105800 -1971.8346 -1971.8346 0.10128665 0.045219191 -0.00095868744 0.25959943 -1971.8346 0 1105900 -1971.8346 -1971.8346 0.0086245943 0.025422065 -0.0019796289 0.0024313471 -1971.8346 0 1106000 -1971.8346 -1971.8346 4.8056219e-06 -0.0002843467 0.00018081433 0.00011794924 -1971.8346 0 1106100 -1971.8346 -1971.8346 1.8852414e-05 1.4223848e-05 2.3660922e-05 1.8672472e-05 -1971.8346 0 1106104 -1971.8346 -1971.8346 1.2632649e-06 1.3108935e-06 1.1680716e-06 1.3108294e-06 -1971.8346 0 Loop time of 4.12711 on 1 procs for 1172 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 = -1971.65655906 -1971.83464889 -1971.83464889 Force two-norm initial, final = 21.2866 2.28613e-09 Force max component initial, final = 20.0147 1.13732e-09 Final line search alpha, max atom move = 1 1.13732e-09 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2237 | 3.2237 | 3.2237 | 0.0 | 78.11 Neigh | 0.52479 | 0.52479 | 0.52479 | 0.0 | 12.72 Comm | 0.089496 | 0.089496 | 0.089496 | 0.0 | 2.17 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.03 Other | | 0.2875 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 258 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106104 -1973.0214 -1973.0214 -6955.4032 -4627.2783 2980.116 -19219.047 -1973.0214 0 1106200 -1973.1406 -1973.1406 831.51467 689.65345 1091.3351 713.55542 -1973.1406 0 1106300 -1973.1421 -1973.1421 20.485257 43.931485 46.509108 -28.984821 -1973.1421 0 1106400 -1973.1421 -1973.1421 -23.824576 -49.134379 -3.242255 -19.097095 -1973.1421 0 1106500 -1973.1421 -1973.1421 -3.0836805 -2.0873428 -3.9066535 -3.2570453 -1973.1421 0 1106600 -1973.1421 -1973.1421 0.90730077 1.3913418 0.51092425 0.81963625 -1973.1421 0 1106700 -1973.1421 -1973.1421 0.53673655 0.26579821 1.1504908 0.19392066 -1973.1421 0 1106800 -1973.1421 -1973.1421 0.13751297 0.13434949 -0.036086567 0.314276 -1973.1421 0 1106900 -1973.1421 -1973.1421 0.0020045417 0.00066830155 -0.0052846735 0.010629997 -1973.1421 0 1107000 -1973.1421 -1973.1421 -0.00032428006 0.00011460245 -4.8979006e-05 -0.0010384636 -1973.1421 0 1107100 -1973.1421 -1973.1421 1.8170063e-05 -0.00034661644 0.00015308504 0.00024804159 -1973.1421 0 1107200 -1973.1421 -1973.1421 6.8753377e-07 2.4779282e-07 1.018352e-06 7.9645644e-07 -1973.1421 0 1107297 -1973.1421 -1973.1421 3.2119153e-08 -6.1130563e-08 3.1951205e-08 1.2553682e-07 -1973.1421 0 Loop time of 4.85317 on 1 procs for 1193 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 = -1973.02142252 -1973.1420948 -1973.1420948 Force two-norm initial, final = 18.1546 1.37351e-10 Force max component initial, final = 16.6638 1.08859e-10 Final line search alpha, max atom move = 1 1.08859e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6607 | 3.6607 | 3.6607 | 0.0 | 75.43 Neigh | 0.64429 | 0.64429 | 0.64429 | 0.0 | 13.28 Comm | 0.16775 | 0.16775 | 0.16775 | 0.0 | 3.46 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.03 Other | | 0.3788 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 240 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 : 1107297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107297 -1973.9485 -1973.9485 -4845.8649 -6080.2077 4335.2601 -12792.647 -1973.9485 0 1107300 -1973.9557 -1973.9557 1849.1426 8500.6834 -9460.8085 6507.553 -1973.9557 0 1107400 -1974.001 -1974.001 83.127453 415.59356 -313.19756 146.98635 -1974.001 0 1107500 -1974.0013 -1974.0013 -3.406406 1.1704602 -11.811126 0.42144818 -1974.0013 0 1107600 -1974.0013 -1974.0013 -1.0379042 -1.8075267 -14.262644 12.956458 -1974.0013 0 1107700 -1974.0013 -1974.0013 0.35684482 9.9579898 -10.547598 1.6601427 -1974.0013 0 1107800 -1974.0013 -1974.0013 0.012845384 0.07346887 -0.2776042 0.24267148 -1974.0013 0 1107900 -1974.0013 -1974.0013 -0.031031585 -0.049434761 -0.035541776 -0.0081182174 -1974.0013 0 1108000 -1974.0013 -1974.0013 5.0833801e-05 2.6472862e-05 2.6820011e-05 9.920853e-05 -1974.0013 0 1108100 -1974.0013 -1974.0013 1.2444685e-06 2.4750747e-06 9.020651e-07 3.5626554e-07 -1974.0013 0 1108158 -1974.0013 -1974.0013 1.9109348e-08 2.0491944e-08 6.9080141e-08 -3.2244041e-08 -1974.0013 0 Loop time of 3.71202 on 1 procs for 861 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 = -1973.94846565 -1974.00128506 -1974.00128506 Force two-norm initial, final = 13.3379 8.62646e-11 Force max component initial, final = 11.0869 5.98389e-11 Final line search alpha, max atom move = 1 5.98389e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6622 | 2.6622 | 2.6622 | 0.0 | 71.72 Neigh | 0.70128 | 0.70128 | 0.70128 | 0.0 | 18.89 Comm | 0.11131 | 0.11131 | 0.11131 | 0.0 | 3.00 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.03 Other | | 0.236 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 259 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 : 1108158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108158 -1974.3118 -1974.3118 -1762.1404 -6250.4297 5671.4905 -4707.4819 -1974.3118 0 1108200 -1974.3197 -1974.3197 -193.0491 -806.16318 -208.08309 435.09896 -1974.3197 0 1108300 -1974.3201 -1974.3201 -6.4263922 -8.3254734 -1.9298489 -9.0238544 -1974.3201 0 1108400 -1974.3201 -1974.3201 -0.14349339 0.088410505 16.400139 -16.919029 -1974.3201 0 1108500 -1974.3201 -1974.3201 0.12863221 0.88945925 -1.4325836 0.929021 -1974.3201 0 1108600 -1974.3201 -1974.3201 0.061305537 0.11039846 0.050000456 0.023517691 -1974.3201 0 1108700 -1974.3201 -1974.3201 0.00042338172 -0.00044474428 -0.00062490178 0.0023397912 -1974.3201 0 1108800 -1974.3201 -1974.3201 5.0610612e-07 2.0585311e-06 -1.2860591e-06 7.4584635e-07 -1974.3201 0 1108893 -1974.3201 -1974.3201 1.7262802e-07 7.069559e-08 1.8615348e-07 2.6103498e-07 -1974.3201 0 Loop time of 2.89188 on 1 procs for 735 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 = -1974.31177477 -1974.32007515 -1974.32007515 Force two-norm initial, final = 8.48418 2.95943e-10 Force max component initial, final = 5.41549 2.26173e-10 Final line search alpha, max atom move = 1 2.26173e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2031 | 2.2031 | 2.2031 | 0.0 | 76.18 Neigh | 0.25248 | 0.25248 | 0.25248 | 0.0 | 8.73 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 4.09 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.03 Other | | 0.317 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 1108893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108893 -1974.1459 -1974.1459 980.01775 -6195.0329 6482.846 2652.2402 -1974.1459 0 1108900 -1974.1488 -1974.1488 -156.23546 -297.9162 -77.32641 -93.463772 -1974.1488 0 1109000 -1974.1494 -1974.1494 191.17952 417.17737 -48.862725 205.22393 -1974.1494 0 1109100 -1974.1494 -1974.1494 -0.10282556 -3.7447345 -1.5884367 5.0246945 -1974.1494 0 1109200 -1974.1494 -1974.1494 1.7180525 -0.1315729 3.1786123 2.1071181 -1974.1494 0 1109300 -1974.1494 -1974.1494 -0.021889387 0.0092848948 -0.04734715 -0.027605907 -1974.1494 0 1109400 -1974.1494 -1974.1494 0.076325947 0.012625516 0.10997227 0.10638005 -1974.1494 0 1109500 -1974.1494 -1974.1494 0.013254748 -0.007627568 0.033457827 0.013933985 -1974.1494 0 1109600 -1974.1494 -1974.1494 -0.00038347362 -0.00077380844 -2.3328934e-05 -0.0003532835 -1974.1494 0 1109700 -1974.1494 -1974.1494 -9.5597919e-07 2.7754951e-05 4.3538029e-07 -3.1058269e-05 -1974.1494 0 1109722 -1974.1494 -1974.1494 1.5274455e-07 1.1887922e-07 1.2716285e-07 2.1219158e-07 -1974.1494 0 Loop time of 3.15185 on 1 procs for 829 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 = -1974.14587709 -1974.14944705 -1974.14944705 Force two-norm initial, final = 8.13787 3.92216e-10 Force max component initial, final = 5.6163 1.83825e-10 Final line search alpha, max atom move = 1 1.83825e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4862 | 2.4862 | 2.4862 | 0.0 | 78.88 Neigh | 0.20862 | 0.20862 | 0.20862 | 0.0 | 6.62 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 3.47 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.03 Other | | 0.3465 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 106 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 : 1109722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109722 -1973.6253 -1973.6253 2993.9112 -5587.7298 6641.7676 7927.6959 -1973.6253 0 1109800 -1973.6446 -1973.6446 -48.467736 -180.27066 -304.97389 339.84134 -1973.6446 0 1109900 -1973.6449 -1973.6449 10.813213 7.5103873 13.834529 11.094724 -1973.6449 0 1110000 -1973.6449 -1973.6449 4.9556775 18.459723 10.790451 -14.383141 -1973.6449 0 1110100 -1973.6449 -1973.6449 4.7584031 12.691129 6.179395 -4.5953151 -1973.6449 0 1110200 -1973.6449 -1973.6449 -0.1162144 -0.092928804 0.30858302 -0.56429743 -1973.6449 0 1110300 -1973.6449 -1973.6449 -0.2078423 -0.22076449 -0.22214988 -0.18061251 -1973.6449 0 1110400 -1973.6449 -1973.6449 0.22360576 0.16214154 0.24713105 0.26154469 -1973.6449 0 1110500 -1973.6449 -1973.6449 -0.039260334 -0.032413147 -0.12820132 0.042833466 -1973.6449 0 1110600 -1973.6449 -1973.6449 0.0049773142 0.002599082 0.002903052 0.0094298087 -1973.6449 0 1110700 -1973.6449 -1973.6449 -0.0057751444 -0.007999568 -1.8370809e-05 -0.0093074945 -1973.6449 0 1110800 -1973.6449 -1973.6449 -0.00015011637 0.00085531489 0.0014168113 -0.0027224753 -1973.6449 0 1110900 -1973.6449 -1973.6449 -2.6268279e-07 -4.6802877e-07 -2.6322971e-07 -5.6789897e-08 -1973.6449 0 1110972 -1973.6449 -1973.6449 3.2390707e-08 1.0314862e-08 4.0552251e-08 4.6305009e-08 -1973.6449 0 Loop time of 4.86261 on 1 procs for 1250 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 = -1973.62534797 -1973.6449482 -1973.6449482 Force two-norm initial, final = 10.4426 5.90444e-11 Force max component initial, final = 6.86838 4.01158e-11 Final line search alpha, max atom move = 1 4.01158e-11 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8521 | 3.8521 | 3.8521 | 0.0 | 79.22 Neigh | 0.3953 | 0.3953 | 0.3953 | 0.0 | 8.13 Comm | 0.16864 | 0.16864 | 0.16864 | 0.0 | 3.47 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.03 Other | | 0.4448 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 1110972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110972 -1972.9511 -1972.9511 4199.9905 -4526.8375 6311.6351 10815.174 -1972.9511 0 1111000 -1972.9812 -1972.9812 281.89066 165.59532 327.79397 352.2827 -1972.9812 0 1111100 -1972.9843 -1972.9843 125.96367 218.86247 -208.05102 367.07955 -1972.9843 0 1111200 -1972.9844 -1972.9844 -3.1802662 -4.304592 -0.17014667 -5.0660598 -1972.9844 0 1111300 -1972.9844 -1972.9844 -18.232421 -24.251048 -12.171025 -18.275189 -1972.9844 0 1111400 -1972.9844 -1972.9844 -0.93112754 -0.95809944 -0.90344271 -0.93184046 -1972.9844 0 1111459 -1972.9844 -1972.9844 -0.0080828359 0.046327242 -0.089589795 0.019014045 -1972.9844 0 Loop time of 1.79212 on 1 procs for 487 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 = -1972.95113591 -1972.9843545 -1972.9843545 Force two-norm initial, final = 11.9398 0.000173014 Force max component initial, final = 9.37154 7.76373e-05 Final line search alpha, max atom move = 1 7.76373e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 72.16 Neigh | 0.25161 | 0.25161 | 0.25161 | 0.0 | 14.04 Comm | 0.096223 | 0.096223 | 0.096223 | 0.0 | 5.37 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.04 Other | | 0.1504 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60322 ave 60322 max 60322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60322 Ave neighs/atom = 520.017 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 : 1111459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111459 -1972.2717 -1972.2717 4368.7558 -3750.9319 5443.8836 11413.316 -1972.2717 0 1111500 -1972.3051 -1972.3051 -1074.3208 -817.02498 -323.00958 -2082.9277 -1972.3051 0 1111600 -1972.3069 -1972.3069 -48.618445 -6.3027779 53.195084 -192.74764 -1972.3069 0 1111700 -1972.307 -1972.307 -13.295582 5.8113022 -20.755601 -24.942447 -1972.307 0 1111800 -1972.307 -1972.307 -0.31123938 -0.66985377 -1.3356361 1.0717717 -1972.307 0 1111900 -1972.307 -1972.307 -0.27890445 1.0154153 -1.172782 -0.67934663 -1972.307 0 1112000 -1972.307 -1972.307 0.13676062 0.20975496 -0.24263857 0.44316549 -1972.307 0 1112100 -1972.307 -1972.307 0.019836446 -0.0015751715 -0.020731341 0.081815851 -1972.307 0 1112200 -1972.307 -1972.307 -0.007282465 -0.0085545825 -0.014323504 0.0010306914 -1972.307 0 1112300 -1972.307 -1972.307 2.3908591e-06 2.2730107e-06 2.0400139e-06 2.8595525e-06 -1972.307 0 1112364 -1972.307 -1972.307 -1.1380357e-08 -6.9931696e-10 -5.4115547e-08 2.0673793e-08 -1972.307 0 Loop time of 3.94286 on 1 procs for 905 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 = -1972.27166239 -1972.30700641 -1972.30700641 Force two-norm initial, final = 11.8626 1.05768e-10 Force max component initial, final = 9.89206 4.69095e-11 Final line search alpha, max atom move = 1 4.69095e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8685 | 2.8685 | 2.8685 | 0.0 | 72.75 Neigh | 0.4437 | 0.4437 | 0.4437 | 0.0 | 11.25 Comm | 0.17943 | 0.17943 | 0.17943 | 0.0 | 4.55 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.03 Other | | 0.4498 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 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 : 1112364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112364 -1971.6757 -1971.6757 3694.254 -2976.8571 4243.9044 9815.7147 -1971.6757 0 1112400 -1971.7011 -1971.7011 -416.953 -109.23831 -415.68363 -725.93705 -1971.7011 0 1112500 -1971.703 -1971.703 -107.48615 -117.18855 -205.80679 0.53688321 -1971.703 0 1112600 -1971.7031 -1971.7031 -10.243815 -9.2934784 -15.003478 -6.4344889 -1971.7031 0 1112700 -1971.7031 -1971.7031 -3.6915318 -4.8223129 -6.4702988 0.21801642 -1971.7031 0 1112800 -1971.7031 -1971.7031 -0.94476695 -1.4903959 0.20006102 -1.543966 -1971.7031 0 1112900 -1971.7031 -1971.7031 0.029359593 0.010779016 0.032377269 0.044922492 -1971.7031 0 1113000 -1971.7031 -1971.7031 0.003604037 0.0010468219 0.00032255673 0.0094427323 -1971.7031 0 1113100 -1971.7031 -1971.7031 -3.2079952e-06 1.7431865e-06 -9.8241416e-06 -1.5430305e-06 -1971.7031 0 1113176 -1971.7031 -1971.7031 5.2907303e-08 -9.7787342e-08 -1.0102244e-07 3.5753169e-07 -1971.7031 0 Loop time of 3.36986 on 1 procs for 812 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 = -1971.67573587 -1971.70308508 -1971.70308508 Force two-norm initial, final = 10.0251 3.35692e-10 Force max component initial, final = 8.50945 3.09939e-10 Final line search alpha, max atom move = 1 3.09939e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4889 | 2.4889 | 2.4889 | 0.0 | 73.86 Neigh | 0.44425 | 0.44425 | 0.44425 | 0.0 | 13.18 Comm | 0.15671 | 0.15671 | 0.15671 | 0.0 | 4.65 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.03 Other | | 0.2787 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113176 -1971.2077 -1971.2077 2921.1608 -2132.3661 3128.201 7767.6475 -1971.2077 0 1113200 -1971.2229 -1971.2229 -39.000401 -644.97793 213.87199 314.10474 -1971.2229 0 1113300 -1971.2247 -1971.2247 75.808916 -110.91267 320.59077 17.748646 -1971.2247 0 1113400 -1971.2248 -1971.2248 -16.515688 -47.36051 -11.453761 9.2672062 -1971.2248 0 1113500 -1971.2248 -1971.2248 2.0059467 1.4761119 1.062201 3.4795273 -1971.2248 0 1113600 -1971.2248 -1971.2248 0.099848446 -0.081492181 0.46042293 -0.079385407 -1971.2248 0 1113700 -1971.2248 -1971.2248 -0.13496689 -0.17340173 0.0025211678 -0.2340201 -1971.2248 0 1113778 -1971.2248 -1971.2248 0.033238842 0.15774443 -0.2018942 0.1438663 -1971.2248 0 Loop time of 2.65399 on 1 procs for 602 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 = -1971.20766188 -1971.2248254 -1971.2248254 Force two-norm initial, final = 7.81198 0.000302673 Force max component initial, final = 6.73533 0.000175086 Final line search alpha, max atom move = 1 0.000175086 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9245 | 1.9245 | 1.9245 | 0.0 | 72.51 Neigh | 0.43334 | 0.43334 | 0.43334 | 0.0 | 16.33 Comm | 0.056481 | 0.056481 | 0.056481 | 0.0 | 2.13 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.03 Other | | 0.2386 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 154 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 : 1113778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113778 -1970.8955 -1970.8955 2052.3789 -1278.8054 2100.1204 5335.8218 -1970.8955 0 1113800 -1970.9023 -1970.9023 23.535015 538.58329 -1037.799 569.82077 -1970.9023 0 1113900 -1970.9034 -1970.9034 11.986891 12.350409 0.97798242 22.632283 -1970.9034 0 1114000 -1970.9034 -1970.9034 -18.966747 -11.442505 -17.59597 -27.861767 -1970.9034 0 1114100 -1970.9034 -1970.9034 -0.29719489 -3.9090609 6.7344734 -3.7169972 -1970.9034 0 1114200 -1970.9034 -1970.9034 -0.082140708 -0.33988131 -0.019758548 0.11321773 -1970.9034 0 1114300 -1970.9034 -1970.9034 0.030297048 -0.15208685 0.33775526 -0.094777263 -1970.9034 0 1114400 -1970.9034 -1970.9034 -0.29577614 -0.44251882 -0.27057483 -0.17423478 -1970.9034 0 1114500 -1970.9034 -1970.9034 0.0098013742 0.0030388092 0.017968973 0.0083963407 -1970.9034 0 1114600 -1970.9034 -1970.9034 -3.9913416e-08 3.7441094e-07 -4.4276039e-07 -5.1390792e-08 -1970.9034 0 1114700 -1970.9034 -1970.9034 -2.1869038e-07 -1.6161704e-07 -1.2266854e-07 -3.7178554e-07 -1970.9034 0 1114772 -1970.9034 -1970.9034 4.0612725e-08 2.1620991e-08 2.4125179e-08 7.6092007e-08 -1970.9034 0 Loop time of 3.76043 on 1 procs for 994 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 = -1970.89546154 -1970.90339194 -1970.90339194 Force two-norm initial, final = 5.30695 7.93163e-11 Force max component initial, final = 4.62748 6.59896e-11 Final line search alpha, max atom move = 1 6.59896e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8964 | 2.8964 | 2.8964 | 0.0 | 77.02 Neigh | 0.32429 | 0.32429 | 0.32429 | 0.0 | 8.62 Comm | 0.13104 | 0.13104 | 0.13104 | 0.0 | 3.48 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.03 Other | | 0.4072 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1114772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114772 -1970.7512 -1970.7512 882.58836 -686.16545 905.53322 2428.3973 -1970.7512 0 1114800 -1970.7528 -1970.7528 -46.083995 -24.93057 -32.494996 -80.826418 -1970.7528 0 1114900 -1970.7529 -1970.7529 4.5889564 12.114081 9.6798153 -8.0270274 -1970.7529 0 1115000 -1970.7529 -1970.7529 -0.76314975 -0.26964347 -0.54179377 -1.478012 -1970.7529 0 1115100 -1970.7529 -1970.7529 -0.82971357 0.28845563 -1.0320747 -1.7455216 -1970.7529 0 1115169 -1970.7529 -1970.7529 0.060561442 -0.018962394 -0.058420508 0.25906723 -1970.7529 0 Loop time of 1.80788 on 1 procs for 397 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 = -1970.75116656 -1970.75289872 -1970.75289872 Force two-norm initial, final = 2.42676 0.000243197 Force max component initial, final = 2.10627 0.0002247 Final line search alpha, max atom move = 1 0.0002247 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2586 | 1.2586 | 1.2586 | 0.0 | 69.62 Neigh | 0.28821 | 0.28821 | 0.28821 | 0.0 | 15.94 Comm | 0.045942 | 0.045942 | 0.045942 | 0.0 | 2.54 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.03 Other | | 0.2145 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 106 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 : 1115169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115169 -1970.778 -1970.778 -171.23304 19.598712 -149.15607 -384.14175 -1970.778 0 1115200 -1970.778 -1970.778 -42.022778 -84.773396 -16.901189 -24.39375 -1970.778 0 1115300 -1970.778 -1970.778 -0.071915273 -0.85681888 0.31549852 0.32557454 -1970.778 0 1115400 -1970.778 -1970.778 -0.051666529 -0.078017023 -0.12504535 0.048062785 -1970.778 0 1115500 -1970.778 -1970.778 -0.10235618 -0.10921017 -0.11252322 -0.085335151 -1970.778 0 1115547 -1970.778 -1970.778 -0.015213795 0.15513114 -0.15023175 -0.050540775 -1970.778 0 Loop time of 1.45725 on 1 procs for 378 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 = -1970.77795022 -1970.7779883 -1970.7779883 Force two-norm initial, final = 0.371048 0.000207284 Force max component initial, final = 0.333203 0.000134559 Final line search alpha, max atom move = 1 0.000134559 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 74.47 Neigh | 0.091668 | 0.091668 | 0.091668 | 0.0 | 6.29 Comm | 0.087741 | 0.087741 | 0.087741 | 0.0 | 6.02 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.03 Other | | 0.1921 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115547 -1970.9749 -1970.9749 -1213.8192 713.87638 -1182.4435 -3172.8904 -1970.9749 0 1115600 -1970.9777 -1970.9777 -53.466851 -108.58421 -66.62867 14.81233 -1970.9777 0 1115700 -1970.9778 -1970.9778 3.2822725 7.5753986 2.8593187 -0.58789978 -1970.9778 0 1115800 -1970.9778 -1970.9778 -2.845531 -4.5464465 -6.1976728 2.2075264 -1970.9778 0 1115900 -1970.9778 -1970.9778 0.54873277 3.4191235 -2.2030984 0.43017318 -1970.9778 0 1116000 -1970.9778 -1970.9778 -0.0053104997 0.02680351 0.028184432 -0.070919441 -1970.9778 0 1116100 -1970.9778 -1970.9778 -0.0030516966 -0.0080614995 0.014473571 -0.015567161 -1970.9778 0 1116200 -1970.9778 -1970.9778 -0.00014760106 -0.0013120214 0.001099827 -0.00023060879 -1970.9778 0 1116300 -1970.9778 -1970.9778 -6.2316135e-07 1.0304391e-05 6.7791931e-06 -1.8953068e-05 -1970.9778 0 1116400 -1970.9778 -1970.9778 -2.4086598e-08 1.3178338e-08 -1.505823e-07 6.5144173e-08 -1970.9778 0 1116437 -1970.9778 -1970.9778 -5.0093237e-08 -2.9593287e-09 -8.9060739e-08 -5.8259643e-08 -1970.9778 0 Loop time of 3.43913 on 1 procs for 890 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 = -1970.97491747 -1970.97779033 -1970.97779033 Force two-norm initial, final = 3.12469 9.56206e-11 Force max component initial, final = 2.75213 7.72453e-11 Final line search alpha, max atom move = 1 7.72453e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6005 | 2.6005 | 2.6005 | 0.0 | 75.61 Neigh | 0.33619 | 0.33619 | 0.33619 | 0.0 | 9.78 Comm | 0.11603 | 0.11603 | 0.11603 | 0.0 | 3.37 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.015274 | 0.015274 | 0.015274 | 0.0 | 0.44 Other | | 0.3709 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 140 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 : 1116437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116437 -1971.3363 -1971.3363 -2094.1535 1592.1944 -2189.2803 -5685.3747 -1971.3363 0 1116500 -1971.3457 -1971.3457 -151.57173 54.322122 -350.61987 -158.41743 -1971.3457 0 1116600 -1971.3459 -1971.3459 -14.820586 6.4088902 -87.1688 36.29815 -1971.3459 0 1116700 -1971.3459 -1971.3459 2.246521 4.5567235 -0.29608591 2.4789253 -1971.3459 0 1116800 -1971.3459 -1971.3459 0.12452833 -0.52492231 0.66890057 0.22960674 -1971.3459 0 1116900 -1971.3459 -1971.3459 0.010382527 0.016731319 -0.0045997014 0.019015964 -1971.3459 0 1116996 -1971.3459 -1971.3459 0.0037995392 0.0090255333 -0.0044498715 0.0068229557 -1971.3459 0 Loop time of 2.68106 on 1 procs for 559 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 = -1971.33629698 -1971.34591876 -1971.34591876 Force two-norm initial, final = 5.68625 1.07529e-05 Force max component initial, final = 4.93106 7.8267e-06 Final line search alpha, max atom move = 1 7.8267e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8495 | 1.8495 | 1.8495 | 0.0 | 68.98 Neigh | 0.49569 | 0.49569 | 0.49569 | 0.0 | 18.49 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 3.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.03 Other | | 0.235 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 186 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 : 1116996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116996 -1971.8467 -1971.8467 -2902.0362 2254.6514 -3151.4659 -7809.2941 -1971.8467 0 1117000 -1971.8562 -1971.8562 -1485.7894 2867.5279 2583.762 -9908.6581 -1971.8562 0 1117100 -1971.8652 -1971.8652 64.882122 269.4914 109.54535 -184.39039 -1971.8652 0 1117200 -1971.8655 -1971.8655 -9.6884836 -18.059983 -7.5652255 -3.4402419 -1971.8655 0 1117300 -1971.8655 -1971.8655 13.086918 7.5942395 12.227798 19.438717 -1971.8655 0 1117400 -1971.8655 -1971.8655 3.7083428 3.4617079 4.5910219 3.0722988 -1971.8655 0 1117500 -1971.8655 -1971.8655 1.0418162 0.24538334 1.2829121 1.597153 -1971.8655 0 1117600 -1971.8655 -1971.8655 0.03031594 0.0018048724 0.0704492 0.018693747 -1971.8655 0 1117700 -1971.8655 -1971.8655 0.01557383 -0.3333393 0.20428482 0.17577597 -1971.8655 0 1117800 -1971.8655 -1971.8655 2.4193088e-06 7.4965368e-06 1.3887032e-06 -1.6273134e-06 -1971.8655 0 1117900 -1971.8655 -1971.8655 7.5393066e-08 2.6260792e-07 1.4371784e-07 -1.8014656e-07 -1971.8655 0 1117931 -1971.8655 -1971.8655 -8.638057e-08 1.3780871e-07 -3.1640487e-07 -8.0545549e-08 -1971.8655 0 Loop time of 3.82196 on 1 procs for 935 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 = -1971.84666849 -1971.86546692 -1971.86546692 Force two-norm initial, final = 7.87612 3.70555e-10 Force max component initial, final = 6.77231 2.74352e-10 Final line search alpha, max atom move = 1 2.74352e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7416 | 2.7416 | 2.7416 | 0.0 | 71.73 Neigh | 0.4829 | 0.4829 | 0.4829 | 0.0 | 12.63 Comm | 0.18129 | 0.18129 | 0.18129 | 0.0 | 4.74 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.013462 | 0.013462 | 0.013462 | 0.0 | 0.35 Other | | 0.4023 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 1117931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117931 -1972.4724 -1972.4724 -3544.815 2915.7251 -4109.0693 -9441.1008 -1972.4724 0 1118000 -1972.4998 -1972.4998 579.42678 361.86995 363.60719 1012.8032 -1972.4998 0 1118100 -1972.5004 -1972.5004 -18.082984 -48.809061 -29.642403 24.202512 -1972.5004 0 1118200 -1972.5004 -1972.5004 -0.57058221 -5.8583626 5.1662738 -1.0196579 -1972.5004 0 1118300 -1972.5004 -1972.5004 0.3170425 -3.6830233 1.3246608 3.30949 -1972.5004 0 1118400 -1972.5004 -1972.5004 -0.69618888 1.9986109 3.3032006 -7.3903781 -1972.5004 0 1118500 -1972.5004 -1972.5004 -0.0043371024 0.032826453 0.0090350031 -0.054872763 -1972.5004 0 1118570 -1972.5004 -1972.5004 -0.0071565553 -0.016886578 -0.0067854993 0.0022024112 -1972.5004 0 Loop time of 2.82158 on 1 procs for 639 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 = -1972.47240583 -1972.50040241 -1972.50040241 Force two-norm initial, final = 9.65811 2.13795e-05 Force max component initial, final = 8.18598 1.46369e-05 Final line search alpha, max atom move = 1 1.46369e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0242 | 2.0242 | 2.0242 | 0.0 | 71.74 Neigh | 0.44885 | 0.44885 | 0.44885 | 0.0 | 15.91 Comm | 0.11813 | 0.11813 | 0.11813 | 0.0 | 4.19 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.03 Other | | 0.2293 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 1118570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118570 -1973.1563 -1973.1563 -3948.6405 3641.546 -5009.8983 -10477.569 -1973.1563 0 1118600 -1973.1864 -1973.1864 -1212.7578 -1052.7872 -297.47747 -2288.0089 -1973.1864 0 1118700 -1973.1896 -1973.1896 -191.41372 -79.755474 -357.78693 -136.69874 -1973.1896 0 1118800 -1973.1897 -1973.1897 -5.9483341 -3.1056406 -24.372978 9.633616 -1973.1897 0 1118900 -1973.1898 -1973.1898 -2.2979475 16.006844 -16.229719 -6.670968 -1973.1898 0 1119000 -1973.1898 -1973.1898 -2.4255592 12.451255 -11.242239 -8.4856934 -1973.1898 0 1119100 -1973.1898 -1973.1898 -0.20951132 -0.20842941 -0.25581106 -0.16429349 -1973.1898 0 1119200 -1973.1898 -1973.1898 -0.017470613 -0.022846222 -0.0095741684 -0.019991449 -1973.1898 0 1119300 -1973.1898 -1973.1898 0.00038302176 0.012749986 -0.015681477 0.0040805555 -1973.1898 0 1119400 -1973.1898 -1973.1898 -7.2277127e-08 -8.920169e-07 -7.8333904e-07 1.4585246e-06 -1973.1898 0 1119476 -1973.1898 -1973.1898 -5.2326314e-08 -1.4038179e-07 9.7735961e-08 -1.1433311e-07 -1973.1898 0 Loop time of 4.0142 on 1 procs for 906 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 = -1973.15629461 -1973.18975555 -1973.18975555 Force two-norm initial, final = 10.942 1.80143e-10 Force max component initial, final = 9.08271 1.21645e-10 Final line search alpha, max atom move = 1 1.21645e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8298 | 2.8298 | 2.8298 | 0.0 | 70.49 Neigh | 0.7552 | 0.7552 | 0.7552 | 0.0 | 18.81 Comm | 0.14778 | 0.14778 | 0.14778 | 0.0 | 3.68 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.03 Other | | 0.28 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 292 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 : 1119476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119476 -1973.8018 -1973.8018 -3530.9173 4539.447 -5766.6138 -9365.5849 -1973.8018 0 1119500 -1973.8268 -1973.8268 419.70083 1098.8261 910.0529 -749.77652 -1973.8268 0 1119600 -1973.8304 -1973.8304 16.782414 -175.32419 -72.19019 297.86162 -1973.8304 0 1119700 -1973.8305 -1973.8305 1.5284735 1.3018736 5.2167635 -1.9332166 -1973.8305 0 1119800 -1973.8305 -1973.8305 1.5285914 1.418889 -2.5547741 5.7216593 -1973.8305 0 1119900 -1973.8305 -1973.8305 -6.8693639 -5.3401661 -3.045328 -12.222598 -1973.8305 0 1120000 -1973.8305 -1973.8305 -0.75871355 -1.2645813 -1.4291732 0.41761385 -1973.8305 0 1120100 -1973.8305 -1973.8305 -0.005571118 -0.015290059 8.8036159e-05 -0.0015113307 -1973.8305 0 1120158 -1973.8305 -1973.8305 -0.0059549029 0.011024918 -0.0097315066 -0.01915812 -1973.8305 0 Loop time of 2.1096 on 1 procs for 682 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 = -1973.80179575 -1973.83054959 -1973.83054959 Force two-norm initial, final = 10.6584 2.11262e-05 Force max component initial, final = 8.11686 1.66047e-05 Final line search alpha, max atom move = 1 1.66047e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4655 | 1.4655 | 1.4655 | 0.0 | 69.47 Neigh | 0.43001 | 0.43001 | 0.43001 | 0.0 | 20.38 Comm | 0.092631 | 0.092631 | 0.092631 | 0.0 | 4.39 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.04 Other | | 0.1206 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 208 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120158 -1974.257 -1974.257 -2441.3237 5410.5721 -6246.7501 -6487.7933 -1974.257 0 1120200 -1974.271 -1974.271 97.796077 168.07774 -43.153521 168.46402 -1974.271 0 1120300 -1974.2716 -1974.2716 -53.980626 -186.27015 53.217357 -28.889083 -1974.2716 0 1120400 -1974.2716 -1974.2716 -0.012599251 6.320107 -1.6856576 -4.6722472 -1974.2716 0 1120500 -1974.2716 -1974.2716 1.5327545 -1.6118146 3.8714049 2.3386732 -1974.2716 0 1120600 -1974.2716 -1974.2716 -0.50526828 -0.41525946 -0.48464274 -0.61590266 -1974.2716 0 1120700 -1974.2716 -1974.2716 0.00018274213 2.5102774e-05 -0.0027778455 0.0033009691 -1974.2716 0 1120744 -1974.2716 -1974.2716 0.00011799524 -0.00055492531 -0.00078979767 0.0016987087 -1974.2716 0 Loop time of 1.55589 on 1 procs for 586 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 = -1974.25699706 -1974.27157562 -1974.27157562 Force two-norm initial, final = 9.29591 1.71065e-06 Force max component initial, final = 5.62162 1.47198e-06 Final line search alpha, max atom move = 1 1.47198e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 74.23 Neigh | 0.20409 | 0.20409 | 0.20409 | 0.0 | 13.12 Comm | 0.053704 | 0.053704 | 0.053704 | 0.0 | 3.45 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.05 Other | | 0.1422 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 144 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 : 1120744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120744 -1974.3337 -1974.3337 -343.83572 6205.0192 -6274.4634 -962.0629 -1974.3337 0 1120800 -1974.3354 -1974.3354 -18.59973 2.7044936 -40.337523 -18.166162 -1974.3354 0 1120900 -1974.3354 -1974.3354 -2.4310467 -12.288772 9.257665 -4.2620334 -1974.3354 0 1121000 -1974.3354 -1974.3354 0.76369493 0.60248098 1.089907 0.59869678 -1974.3354 0 1121100 -1974.3354 -1974.3354 -0.20729499 1.0933012 -2.6714304 0.95624425 -1974.3354 0 1121200 -1974.3354 -1974.3354 0.00046254156 -0.0010784134 -0.00028628476 0.0027523228 -1974.3354 0 1121300 -1974.3354 -1974.3354 -0.003143391 -0.0024487599 -0.0037559982 -0.0032254151 -1974.3354 0 1121400 -1974.3354 -1974.3354 -5.9464773e-07 2.2645528e-06 9.3708159e-06 -1.3419312e-05 -1974.3354 0 1121423 -1974.3354 -1974.3354 4.0898338e-06 3.2101002e-06 4.5371777e-06 4.5222234e-06 -1974.3354 0 Loop time of 2.15739 on 1 procs for 679 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.33369439 -1974.33543021 -1974.33543021 Force two-norm initial, final = 7.69567 6.36462e-09 Force max component initial, final = 5.43602 3.93184e-09 Final line search alpha, max atom move = 1 3.93184e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6696 | 1.6696 | 1.6696 | 0.0 | 77.39 Neigh | 0.20751 | 0.20751 | 0.20751 | 0.0 | 9.62 Comm | 0.079821 | 0.079821 | 0.079821 | 0.0 | 3.70 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.04 Other | | 0.1995 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 1121423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121423 -1973.868 -1973.868 2657.4456 6619.8354 -5729.5802 7082.0816 -1973.868 0 1121500 -1973.8837 -1973.8837 116.12024 -20.09036 265.16285 103.28823 -1973.8837 0 1121600 -1973.884 -1973.884 -3.8313127 -12.937447 5.6639951 -4.2204858 -1973.884 0 1121700 -1973.884 -1973.884 18.344948 21.637603 32.088815 1.3084257 -1973.884 0 1121800 -1973.884 -1973.884 -0.53385496 -0.43312234 -1.1813249 0.012882376 -1973.884 0 1121900 -1973.884 -1973.884 -0.17394394 -0.17032882 -0.25125243 -0.10025059 -1973.884 0 1122000 -1973.884 -1973.884 0.12871423 -0.025005074 0.22706103 0.18408673 -1973.884 0 1122100 -1973.884 -1973.884 -0.027383139 0.00054855792 -0.010877879 -0.071820097 -1973.884 0 1122200 -1973.884 -1973.884 1.956791e-05 -4.7167657e-05 5.2903805e-05 5.2967581e-05 -1973.884 0 1122300 -1973.884 -1973.884 2.3099355e-06 5.9043938e-05 7.3175195e-06 -5.943165e-05 -1973.884 0 1122400 -1973.884 -1973.884 -2.0508381e-08 -2.8488966e-08 5.0997979e-08 -8.4034155e-08 -1973.884 0 1122401 -1973.884 -1973.884 1.7764497e-08 3.3103983e-08 -7.7487282e-09 2.7938237e-08 -1973.884 0 Loop time of 2.9229 on 1 procs for 978 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 = -1973.86797614 -1973.88401501 -1973.88401501 Force two-norm initial, final = 9.97166 6.63444e-11 Force max component initial, final = 6.1356 2.86777e-11 Final line search alpha, max atom move = 1 2.86777e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2471 | 2.2471 | 2.2471 | 0.0 | 76.88 Neigh | 0.19529 | 0.19529 | 0.19529 | 0.0 | 6.68 Comm | 0.1747 | 0.1747 | 0.1747 | 0.0 | 5.98 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.04 Other | | 0.3044 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 1122401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122401 -1972.8249 -1972.8249 5964.4823 6312.3691 -4712.3722 16293.45 -1972.8249 0 1122500 -1972.8991 -1972.8991 -36.374069 8.2237303 -21.4871 -95.858837 -1972.8991 0 1122600 -1972.8993 -1972.8993 -5.5670922 -7.0158468 0.36254974 -10.04798 -1972.8993 0 1122700 -1972.8993 -1972.8993 -5.5103677 -11.623501 -2.5496967 -2.3579054 -1972.8993 0 1122800 -1972.8993 -1972.8993 1.0596239 1.5978239 -2.3578885 3.9389361 -1972.8993 0 1122900 -1972.8993 -1972.8993 0.087914608 0.26908153 0.33512437 -0.34046207 -1972.8993 0 1122945 -1972.8993 -1972.8993 0.42087529 0.60839799 0.42847242 0.22575546 -1972.8993 0 Loop time of 1.93435 on 1 procs for 544 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 = -1972.82492059 -1972.89934788 -1972.89934788 Force two-norm initial, final = 16.3777 0.000823727 Force max component initial, final = 14.1179 0.000527273 Final line search alpha, max atom move = 1 0.000527273 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 71.58 Neigh | 0.27017 | 0.27017 | 0.27017 | 0.0 | 13.97 Comm | 0.074953 | 0.074953 | 0.074953 | 0.0 | 3.87 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.03 Other | | 0.2039 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 151 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 : 1122945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122945 -1971.3448 -1971.3448 8873.1354 5384.9672 -3413.728 24648.167 -1971.3448 0 1123000 -1971.4944 -1971.4944 -474.52106 -2580.4368 1185.2829 -28.409244 -1971.4944 0 1123100 -1971.5014 -1971.5014 -18.912682 -86.379977 24.386406 5.2555253 -1971.5014 0 1123200 -1971.5016 -1971.5016 35.580514 29.337468 41.064522 36.339552 -1971.5016 0 1123300 -1971.5016 -1971.5016 -11.730387 -15.134303 -14.540909 -5.5159499 -1971.5016 0 1123400 -1971.5016 -1971.5016 -1.053688 3.4174091 -4.7976677 -1.7808053 -1971.5016 0 1123500 -1971.5016 -1971.5016 0.23091806 0.043178072 -0.13253063 0.78210674 -1971.5016 0 1123504 -1971.5016 -1971.5016 -0.2943439 -0.67806615 -0.24658647 0.041620914 -1971.5016 0 Loop time of 1.80418 on 1 procs for 559 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.34481167 -1971.50159134 -1971.50159134 Force two-norm initial, final = 23.1589 0.000666167 Force max component initial, final = 21.3637 0.000587994 Final line search alpha, max atom move = 1 0.000587994 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1617 | 1.1617 | 1.1617 | 0.0 | 64.39 Neigh | 0.40186 | 0.40186 | 0.40186 | 0.0 | 22.27 Comm | 0.10866 | 0.10866 | 0.10866 | 0.0 | 6.02 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.03 Other | | 0.1312 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1123504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123504 -1969.6592 -1969.6592 10556.15 3893.3549 -2258.04 30033.135 -1969.6592 0 1123600 -1969.8788 -1969.8788 22.125456 334.87746 8.3276713 -276.82876 -1969.8788 0 1123700 -1969.8801 -1969.8801 -61.240616 -79.478034 0.0037971867 -104.24761 -1969.8801 0 1123800 -1969.8802 -1969.8802 -3.3223226 -32.658387 -28.208297 50.899716 -1969.8802 0 1123900 -1969.8802 -1969.8802 -1.7397325 -0.65121503 -3.3060917 -1.2618906 -1969.8802 0 1124000 -1969.8802 -1969.8802 -0.18303921 -0.44861028 -0.28382375 0.1833164 -1969.8802 0 1124100 -1969.8802 -1969.8802 -1.1382854 0.14225439 -2.1920194 -1.365091 -1969.8802 0 1124153 -1969.8802 -1969.8802 0.11050519 0.20135175 0.11279412 0.017369706 -1969.8802 0 Loop time of 1.71325 on 1 procs for 649 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 = -1969.65916716 -1969.8802094 -1969.8802094 Force two-norm initial, final = 27.6566 0.000205771 Force max component initial, final = 26.0433 0.000174719 Final line search alpha, max atom move = 1 0.000174719 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.146 | 1.146 | 1.146 | 0.0 | 66.89 Neigh | 0.35604 | 0.35604 | 0.35604 | 0.0 | 20.78 Comm | 0.060486 | 0.060486 | 0.060486 | 0.0 | 3.53 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.04 Other | | 0.1499 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 294 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124153 -1967.9639 -1967.9639 11071.67 2417.9288 -1356.8341 32153.914 -1967.9639 0 1124200 -1968.2017 -1968.2017 -294.83945 -685.16474 117.04342 -316.39702 -1968.2017 0 1124300 -1968.2089 -1968.2089 -9.2976929 -101.70356 67.660555 6.149926 -1968.2089 0 1124400 -1968.2091 -1968.2091 -37.379966 7.5718413 -57.247033 -62.464706 -1968.2091 0 1124500 -1968.2091 -1968.2091 -4.8984944 -11.584924 -4.204804 1.0942448 -1968.2091 0 1124600 -1968.2091 -1968.2091 2.2153479 5.3087095 1.0522891 0.28504514 -1968.2091 0 1124674 -1968.2091 -1968.2091 0.2158562 -0.13168083 0.57346634 0.20578309 -1968.2091 0 Loop time of 1.57173 on 1 procs for 521 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 = -1967.96394033 -1968.20908232 -1968.20908232 Force two-norm initial, final = 29.3899 0.000544585 Force max component initial, final = 27.8985 0.000497874 Final line search alpha, max atom move = 1 0.000497874 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 70.42 Neigh | 0.26036 | 0.26036 | 0.26036 | 0.0 | 16.57 Comm | 0.080102 | 0.080102 | 0.080102 | 0.0 | 5.10 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.04 Other | | 0.1237 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 182 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 : 1124674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124674 -1966.3757 -1966.3757 10584.053 859.76738 -756.74538 31649.137 -1966.3757 0 1124700 -1966.5877 -1966.5877 -722.62517 2052.9706 1201.9079 -5422.754 -1966.5877 0 1124800 -1966.6083 -1966.6083 406.86287 722.36544 1152.3546 -654.13147 -1966.6083 0 1124900 -1966.6089 -1966.6089 -5.3161111 30.482155 40.474118 -86.904606 -1966.6089 0 1125000 -1966.6089 -1966.6089 -13.470761 -28.267824 -9.2263719 -2.9180873 -1966.6089 0 1125100 -1966.6089 -1966.6089 2.3216198 2.3781744 0.083122383 4.5035627 -1966.6089 0 1125200 -1966.6089 -1966.6089 -1.0540589 -2.9304188 0.46314491 -0.69490275 -1966.6089 0 1125300 -1966.6089 -1966.6089 -1.2183832 -2.9175394 -0.304542 -0.43306832 -1966.6089 0 1125400 -1966.6089 -1966.6089 0.28631993 0.72537741 0.28545482 -0.15187244 -1966.6089 0 1125500 -1966.6089 -1966.6089 0.18926341 0.36715789 -0.10439964 0.30503199 -1966.6089 0 1125600 -1966.6089 -1966.6089 0.04043181 -0.044671592 0.067492434 0.098474588 -1966.6089 0 1125700 -1966.6089 -1966.6089 0.0060762864 0.013249528 -0.0018491768 0.0068285077 -1966.6089 0 1125800 -1966.6089 -1966.6089 -0.00012402096 -0.00064093281 0.00038967807 -0.00012080815 -1966.6089 0 1125900 -1966.6089 -1966.6089 -2.861821e-07 -6.3759411e-07 -1.0602913e-07 -1.1492305e-07 -1966.6089 0 1125952 -1966.6089 -1966.6089 3.2665756e-08 4.5295768e-08 4.4774299e-08 7.9272028e-09 -1966.6089 0 Loop time of 3.91655 on 1 procs for 1278 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 = -1966.37570443 -1966.60891546 -1966.60891546 Force two-norm initial, final = 28.8318 7.38536e-11 Force max component initial, final = 27.478 3.93556e-11 Final line search alpha, max atom move = 1 3.93556e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8941 | 2.8941 | 2.8941 | 0.0 | 73.89 Neigh | 0.39952 | 0.39952 | 0.39952 | 0.0 | 10.20 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 3.97 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.04 Other | | 0.4655 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 252 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 : 1125952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125952 -1964.9436 -1964.9436 9811.2723 42.924062 -353.86255 29744.755 -1964.9436 0 1126000 -1965.1411 -1965.1411 2.3100313 360.61623 165.38411 -519.07025 -1965.1411 0 1126100 -1965.1465 -1965.1465 -94.639292 92.907171 66.350208 -443.17525 -1965.1465 0 1126200 -1965.1468 -1965.1468 -3.9711191 -52.044302 12.162603 27.968342 -1965.1468 0 1126300 -1965.1468 -1965.1468 -4.1005823 -4.6965691 -2.4670893 -5.1380884 -1965.1468 0 1126400 -1965.1468 -1965.1468 -1.4063404 -0.37825254 -1.4690665 -2.3717022 -1965.1468 0 1126500 -1965.1468 -1965.1468 -0.01163069 -0.016895732 -0.026943717 0.0089473797 -1965.1468 0 1126600 -1965.1468 -1965.1468 -0.00066954498 -0.00038839037 -0.00038102264 -0.0012392219 -1965.1468 0 1126671 -1965.1468 -1965.1468 1.023564e-06 -4.4541687e-06 1.5127853e-05 -7.6029921e-06 -1965.1468 0 Loop time of 2.14042 on 1 procs for 719 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 = -1964.94358871 -1965.14678609 -1965.14678609 Force two-norm initial, final = 27.0548 1.84266e-08 Force max component initial, final = 25.8409 1.31495e-08 Final line search alpha, max atom move = 1 1.31495e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6196 | 1.6196 | 1.6196 | 0.0 | 75.67 Neigh | 0.29189 | 0.29189 | 0.29189 | 0.0 | 13.64 Comm | 0.06845 | 0.06845 | 0.06845 | 0.0 | 3.20 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.04 Other | | 0.1596 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 201 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 : 1126671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126671 -1963.6882 -1963.6882 8767.0508 -511.15209 -129.90431 26942.209 -1963.6882 0 1126700 -1963.8424 -1963.8424 2555.1641 -1655.1427 692.22227 8628.4128 -1963.8424 0 1126800 -1963.854 -1963.854 250.58231 717.05306 -37.646902 72.340779 -1963.854 0 1126900 -1963.8542 -1963.8542 54.462468 122.15327 -6.1036829 47.337814 -1963.8542 0 1127000 -1963.8542 -1963.8542 -13.059008 -27.571352 1.4783057 -13.083978 -1963.8542 0 1127100 -1963.8542 -1963.8542 0.35273398 -1.0596809 0.71031795 1.4075648 -1963.8542 0 1127200 -1963.8542 -1963.8542 -0.070267408 -0.035351799 -0.11032717 -0.065123261 -1963.8542 0 1127300 -1963.8542 -1963.8542 -0.010684888 -0.0023907518 -0.0097187972 -0.019945114 -1963.8542 0 1127400 -1963.8542 -1963.8542 0.00016748551 -0.0019045411 -0.0019806008 0.0043875984 -1963.8542 0 1127452 -1963.8542 -1963.8542 9.0721984e-06 8.7009715e-06 1.2158689e-05 6.3569351e-06 -1963.8542 0 Loop time of 2.39199 on 1 procs for 781 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 = -1963.68815859 -1963.85417076 -1963.85417076 Force two-norm initial, final = 24.4839 1.84993e-07 Force max component initial, final = 23.4204 4.28846e-08 Final line search alpha, max atom move = 1 4.28846e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6829 | 1.6829 | 1.6829 | 0.0 | 70.36 Neigh | 0.36822 | 0.36822 | 0.36822 | 0.0 | 15.39 Comm | 0.087544 | 0.087544 | 0.087544 | 0.0 | 3.66 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.04 Other | | 0.2522 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 1127452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127452 -1963.952 -1963.952 -594.30807 -139.80535 217.8127 -1860.9316 -1963.952 0 1127500 -1963.9529 -1963.9529 -112.06308 -116.61329 -138.54715 -81.028809 -1963.9529 0 1127600 -1963.9529 -1963.9529 2.1136269 3.1309997 -5.6285306 8.8384116 -1963.9529 0 1127700 -1963.9529 -1963.9529 1.0240929 0.80420828 1.4416143 0.82645612 -1963.9529 0 1127800 -1963.9529 -1963.9529 0.60753548 0.67448825 0.85818757 0.28993062 -1963.9529 0 1127890 -1963.9529 -1963.9529 0.0097814693 -0.1031666 -0.027865679 0.16037669 -1963.9529 0 Loop time of 0.95977 on 1 procs for 438 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 = -1963.95197985 -1963.95290112 -1963.95290112 Force two-norm initial, final = 1.70495 0.000178501 Force max component initial, final = 1.6186 0.000139493 Final line search alpha, max atom move = 1 0.000139493 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71581 | 0.71581 | 0.71581 | 0.0 | 74.58 Neigh | 0.12813 | 0.12813 | 0.12813 | 0.0 | 13.35 Comm | 0.030826 | 0.030826 | 0.030826 | 0.0 | 3.21 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.05 Other | | 0.08443 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1127890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127890 -1962.711 -1962.711 7565.1804 -893.23745 -15.984903 23604.764 -1962.711 0 1127900 -1962.8136 -1962.8136 1055.0086 2721.7238 -2422.6601 2865.962 -1962.8136 0 1128000 -1962.8383 -1962.8383 -383.24103 136.47502 -409.32543 -876.87269 -1962.8383 0 1128100 -1962.8385 -1962.8385 20.237177 44.492587 -0.95336566 17.172309 -1962.8385 0 1128200 -1962.8385 -1962.8385 10.779011 -1.6937899 10.613128 23.417694 -1962.8385 0 1128300 -1962.8385 -1962.8385 -1.2251404 -0.11612196 -3.2890947 -0.27020454 -1962.8385 0 1128400 -1962.8385 -1962.8385 -0.60383282 -0.82102518 0.083472491 -1.0739458 -1962.8385 0 1128500 -1962.8385 -1962.8385 -0.42952054 -0.29621725 -0.39817381 -0.59417056 -1962.8385 0 1128600 -1962.8385 -1962.8385 0.062899042 -0.36967446 0.15037938 0.40799221 -1962.8385 0 1128700 -1962.8385 -1962.8385 0.0026759464 0.0073307239 0.00050737943 0.00018973586 -1962.8385 0 1128800 -1962.8385 -1962.8385 2.0106474e-05 -2.4723982e-06 0.00027588052 -0.0002130887 -1962.8385 0 1128900 -1962.8385 -1962.8385 1.0639516e-06 1.6864721e-06 -1.5520449e-07 1.6605873e-06 -1962.8385 0 1129000 -1962.8385 -1962.8385 5.7325981e-07 4.5360507e-07 8.6361542e-07 4.0255894e-07 -1962.8385 0 1129065 -1962.8385 -1962.8385 9.9486944e-08 6.0639354e-08 1.1354106e-07 1.2428042e-07 -1962.8385 0 Loop time of 2.29108 on 1 procs for 1175 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 = -1962.71102099 -1962.83848108 -1962.83848108 Force two-norm initial, final = 21.4446 1.58714e-10 Force max component initial, final = 20.5301 1.08091e-10 Final line search alpha, max atom move = 1 1.08091e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6927 | 1.6927 | 1.6927 | 0.0 | 73.88 Neigh | 0.29326 | 0.29326 | 0.29326 | 0.0 | 12.80 Comm | 0.084859 | 0.084859 | 0.084859 | 0.0 | 3.70 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.06 Other | | 0.2187 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 203 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 : 1129065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129065 -1961.8045 -1961.8045 6331.1415 -1127.6158 40.401716 20080.639 -1961.8045 0 1129100 -1961.8913 -1961.8913 866.06815 1096.1604 1005.1691 496.87502 -1961.8913 0 1129200 -1961.8978 -1961.8978 -14.870747 1.503175 -48.363077 2.2476608 -1961.8978 0 1129300 -1961.8978 -1961.8978 -16.406762 -61.702671 8.8121689 3.6702158 -1961.8978 0 1129400 -1961.8979 -1961.8979 1.7373964 2.0880301 0.26493127 2.8592277 -1961.8979 0 1129500 -1961.8979 -1961.8979 -1.4869279 -1.7296892 -1.4750209 -1.2560737 -1961.8979 0 1129600 -1961.8979 -1961.8979 -0.076412193 -0.12024024 0.18609749 -0.29509383 -1961.8979 0 1129700 -1961.8979 -1961.8979 -0.021577681 -0.031063501 -0.014713779 -0.018955764 -1961.8979 0 1129800 -1961.8979 -1961.8979 -0.00020031322 0.00031581139 -0.00045672885 -0.00046002221 -1961.8979 0 1129900 -1961.8979 -1961.8979 -1.1821108e-07 9.30596e-08 -1.1230603e-07 -3.3538682e-07 -1961.8979 0 1129931 -1961.8979 -1961.8979 -1.697069e-08 -2.338153e-08 4.7224162e-08 -7.4754701e-08 -1961.8979 0 Loop time of 1.88418 on 1 procs for 866 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 = -1961.80452007 -1961.89785871 -1961.89785871 Force two-norm initial, final = 18.2521 8.66067e-11 Force max component initial, final = 17.4739 6.50505e-11 Final line search alpha, max atom move = 1 6.50505e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3755 | 1.3755 | 1.3755 | 0.0 | 73.00 Neigh | 0.2688 | 0.2688 | 0.2688 | 0.0 | 14.27 Comm | 0.061694 | 0.061694 | 0.061694 | 0.0 | 3.27 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.05 Other | | 0.177 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1129931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129931 -1961.0589 -1961.0589 5175.0592 -1186.3344 89.247407 16622.264 -1961.0589 0 1130000 -1961.1216 -1961.1216 219.69282 367.79105 -232.84044 524.12784 -1961.1216 0 1130100 -1961.1236 -1961.1236 -22.060915 -48.415246 4.9038432 -22.671341 -1961.1236 0 1130200 -1961.1236 -1961.1236 1.300472 29.70171 -31.97852 6.1782261 -1961.1236 0 1130300 -1961.1236 -1961.1236 -7.0950691 9.8717417 -11.394115 -19.762834 -1961.1236 0 1130400 -1961.1236 -1961.1236 -1.0699099 0.14103874 -1.8310548 -1.5197137 -1961.1236 0 1130500 -1961.1236 -1961.1236 0.049505124 0.089650671 -0.11428242 0.17314712 -1961.1236 0 1130600 -1961.1236 -1961.1236 0.00085322128 0.0016943119 0.00054759682 0.00031775514 -1961.1236 0 1130700 -1961.1236 -1961.1236 5.7513979e-06 1.7479152e-05 -8.3462345e-06 8.1212764e-06 -1961.1236 0 1130790 -1961.1236 -1961.1236 -1.3592212e-07 -2.2512207e-07 8.5291669e-09 -1.9117347e-07 -1961.1236 0 Loop time of 1.93272 on 1 procs for 859 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 = -1961.05886765 -1961.12359293 -1961.12359293 Force two-norm initial, final = 15.117 2.62309e-10 Force max component initial, final = 14.4709 1.96067e-10 Final line search alpha, max atom move = 1 1.96067e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4949 | 1.4949 | 1.4949 | 0.0 | 77.35 Neigh | 0.22954 | 0.22954 | 0.22954 | 0.0 | 11.88 Comm | 0.057484 | 0.057484 | 0.057484 | 0.0 | 2.97 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.05 Other | | 0.1497 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 204 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 : 1130790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130790 -1960.4656 -1960.4656 4111.3327 -1052.26 113.47598 13272.782 -1960.4656 0 1130800 -1960.4989 -1960.4989 1062.6439 3042.0306 -1546.6897 1692.5908 -1960.4989 0 1130900 -1960.5074 -1960.5074 14.659848 16.310809 9.6897299 17.979005 -1960.5074 0 1131000 -1960.5074 -1960.5074 2.9444129 -0.58980083 -2.4496071 11.872647 -1960.5074 0 1131100 -1960.5074 -1960.5074 -9.675118 -13.793119 -9.9219697 -5.3102657 -1960.5074 0 1131200 -1960.5074 -1960.5074 -0.6472908 -0.68267296 -0.69023288 -0.56896657 -1960.5074 0 1131300 -1960.5074 -1960.5074 0.052462973 0.036905507 0.087242346 0.033241065 -1960.5074 0 1131400 -1960.5074 -1960.5074 0.023420873 -0.012583362 0.043784628 0.039061353 -1960.5074 0 1131481 -1960.5074 -1960.5074 -0.0024094289 0.0019102854 -0.0080589284 -0.0010796436 -1960.5074 0 Loop time of 1.573 on 1 procs for 691 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 = -1960.4655952 -1960.50740463 -1960.50740463 Force two-norm initial, final = 12.0738 7.67645e-06 Force max component initial, final = 11.5593 7.02047e-06 Final line search alpha, max atom move = 1 7.02047e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1455 | 1.1455 | 1.1455 | 0.0 | 72.82 Neigh | 0.25598 | 0.25598 | 0.25598 | 0.0 | 16.27 Comm | 0.048704 | 0.048704 | 0.048704 | 0.0 | 3.10 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.05 Other | | 0.1219 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 198 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131481 -1960.0167 -1960.0167 3033.0681 -883.0013 3.7037712 9978.502 -1960.0167 0 1131500 -1960.038 -1960.038 -1453.7812 -1643.201 -1350.6777 -1367.465 -1960.038 0 1131600 -1960.0409 -1960.0409 -179.76453 -56.061601 -295.80137 -187.43063 -1960.0409 0 1131700 -1960.0409 -1960.0409 26.978136 50.701433 41.610666 -11.377692 -1960.0409 0 1131800 -1960.0409 -1960.0409 -3.038002 -4.0911202 -3.5472631 -1.4756227 -1960.0409 0 1131900 -1960.0409 -1960.0409 -1.3147577 -7.2645994 -0.84322725 4.1635535 -1960.0409 0 1132000 -1960.0409 -1960.0409 -0.03887871 -0.22190788 0.67305968 -0.56778793 -1960.0409 0 1132100 -1960.0409 -1960.0409 -0.0086727743 -0.024071648 0.010028996 -0.011975671 -1960.0409 0 1132200 -1960.0409 -1960.0409 0.0014443514 0.0019793747 0.00088874243 0.0014649371 -1960.0409 0 1132300 -1960.0409 -1960.0409 -1.4559722e-07 -1.0408791e-07 -1.3067755e-07 -2.020262e-07 -1960.0409 0 1132302 -1960.0409 -1960.0409 -3.1389961e-07 -7.1737158e-07 9.8796984e-08 -3.2312423e-07 -1960.0409 0 Loop time of 2.82143 on 1 procs for 821 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 = -1960.01667807 -1960.04092827 -1960.04092827 Force two-norm initial, final = 9.08421 7.20533e-10 Force max component initial, final = 8.69298 6.25114e-10 Final line search alpha, max atom move = 1 6.25114e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.028 | 2.028 | 2.028 | 0.0 | 71.88 Neigh | 0.44059 | 0.44059 | 0.44059 | 0.0 | 15.62 Comm | 0.085897 | 0.085897 | 0.085897 | 0.0 | 3.04 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.03 Other | | 0.2658 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 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 : 1132302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132302 -1959.7059 -1959.7059 2062.9932 -684.27303 32.74894 6840.5038 -1959.7059 0 1132400 -1959.7174 -1959.7174 -42.033516 3.32125 -89.010944 -40.410855 -1959.7174 0 1132500 -1959.7175 -1959.7175 8.2100715 18.21998 3.4238683 2.9863661 -1959.7175 0 1132600 -1959.7175 -1959.7175 -16.071234 -35.868656 -14.026392 1.681347 -1959.7175 0 1132700 -1959.7175 -1959.7175 -0.82041776 -0.53976603 0.43138081 -2.352868 -1959.7175 0 1132800 -1959.7175 -1959.7175 -0.84154503 -0.023927737 -1.8615759 -0.6391315 -1959.7175 0 1132900 -1959.7175 -1959.7175 0.002497376 0.0019812506 0.0042954351 0.0012154423 -1959.7175 0 1133000 -1959.7175 -1959.7175 -1.5651996e-05 -2.7089241e-05 -2.397542e-06 -1.7469206e-05 -1959.7175 0 1133098 -1959.7175 -1959.7175 3.3238735e-08 -2.7637582e-07 -1.2910381e-07 5.0519583e-07 -1959.7175 0 Loop time of 2.65729 on 1 procs for 796 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 = -1959.70586281 -1959.71749799 -1959.71749799 Force two-norm initial, final = 6.23586 5.33761e-10 Force max component initial, final = 5.96067 4.40218e-10 Final line search alpha, max atom move = 1 4.40218e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9654 | 1.9654 | 1.9654 | 0.0 | 73.96 Neigh | 0.34026 | 0.34026 | 0.34026 | 0.0 | 12.80 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 4.17 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.04 Other | | 0.2396 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 1133098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133098 -1959.5288 -1959.5288 1138.2053 -395.75746 -35.633457 3846.0069 -1959.5288 0 1133100 -1959.5291 -1959.5291 180.07568 598.33678 537.45467 -595.5644 -1959.5291 0 1133200 -1959.5326 -1959.5326 46.219443 51.303023 180.41929 -93.063988 -1959.5326 0 1133300 -1959.5326 -1959.5326 -9.309641 -1.9482387 -13.401515 -12.57917 -1959.5326 0 1133400 -1959.5326 -1959.5326 0.9219865 1.9351137 0.53910043 0.29174534 -1959.5326 0 1133500 -1959.5326 -1959.5326 0.059190216 0.0030896548 0.0056871728 0.16879382 -1959.5326 0 1133594 -1959.5326 -1959.5326 0.028654948 0.037315094 -0.067815748 0.1164655 -1959.5326 0 Loop time of 1.35534 on 1 procs for 496 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 = -1959.52879824 -1959.53259038 -1959.53259038 Force two-norm initial, final = 3.50941 0.000134179 Force max component initial, final = 3.35187 0.000101502 Final line search alpha, max atom move = 1 0.000101502 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9302 | 0.9302 | 0.9302 | 0.0 | 68.63 Neigh | 0.26243 | 0.26243 | 0.26243 | 0.0 | 19.36 Comm | 0.05047 | 0.05047 | 0.05047 | 0.0 | 3.72 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.04 Other | | 0.1115 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 1133594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133594 -1959.4829 -1959.4829 395.9411 63.95253 15.293968 1108.5768 -1959.4829 0 1133600 -1959.4831 -1959.4831 -220.83291 -144.55467 -193.76681 -324.17724 -1959.4831 0 1133700 -1959.4832 -1959.4832 0.46233071 -3.3163767 7.656139 -2.9527701 -1959.4832 0 1133800 -1959.4832 -1959.4832 0.44472564 -0.14674711 1.7781338 -0.29720981 -1959.4832 0 1133900 -1959.4832 -1959.4832 -0.0036465898 -0.001383764 -0.0024566152 -0.0070993901 -1959.4832 0 1134000 -1959.4832 -1959.4832 -0.00012499365 -0.00076526303 0.0004896161 -9.9334033e-05 -1959.4832 0 1134066 -1959.4832 -1959.4832 3.7551747e-07 6.7157565e-08 7.1057288e-07 3.4882198e-07 -1959.4832 0 Loop time of 1.12776 on 1 procs for 472 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 = -1959.48292056 -1959.48321831 -1959.48321831 Force two-norm initial, final = 1.00388 7.46975e-10 Force max component initial, final = 0.966237 6.19354e-10 Final line search alpha, max atom move = 1 6.19354e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85134 | 0.85134 | 0.85134 | 0.0 | 75.49 Neigh | 0.13139 | 0.13139 | 0.13139 | 0.0 | 11.65 Comm | 0.045077 | 0.045077 | 0.045077 | 0.0 | 4.00 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.05 Other | | 0.0993 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1134066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134066 -1959.5664 -1959.5664 -518.84315 169.74438 -1.6490826 -1724.6247 -1959.5664 0 1134100 -1959.5671 -1959.5671 -14.929696 -15.391495 0.46558489 -29.863179 -1959.5671 0 1134200 -1959.5672 -1959.5672 1.3976656 15.905418 1.4504613 -13.162882 -1959.5672 0 1134300 -1959.5672 -1959.5672 4.381438 -0.88720653 11.069325 2.9621956 -1959.5672 0 1134400 -1959.5672 -1959.5672 -0.40287778 -0.49478961 -0.10826429 -0.60557944 -1959.5672 0 1134500 -1959.5672 -1959.5672 -0.16763928 0.023284475 0.29468756 -0.82088988 -1959.5672 0 1134600 -1959.5672 -1959.5672 -0.0058069954 -0.0029026433 0.019804577 -0.03432292 -1959.5672 0 1134700 -1959.5672 -1959.5672 0.0024157123 0.010408316 -0.0025151653 -0.0006460135 -1959.5672 0 1134713 -1959.5672 -1959.5672 0.010478627 0.01277189 0.01048056 0.0081834295 -1959.5672 0 Loop time of 1.845 on 1 procs for 647 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 = -1959.56641389 -1959.56719414 -1959.56719414 Force two-norm initial, final = 1.57191 1.66993e-05 Force max component initial, final = 1.50323 1.11318e-05 Final line search alpha, max atom move = 1 1.11318e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5182 | 1.5182 | 1.5182 | 0.0 | 82.29 Neigh | 0.12428 | 0.12428 | 0.12428 | 0.0 | 6.74 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 3.23 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.142 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 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 : 1134713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134713 -1959.7812 -1959.7812 -1344.7423 413.62369 -6.7902661 -4441.0602 -1959.7812 0 1134800 -1959.7864 -1959.7864 14.923479 -48.244927 53.696426 39.318937 -1959.7864 0 1134900 -1959.7865 -1959.7865 -11.079801 -29.942287 -1.0557362 -2.2413796 -1959.7865 0 1135000 -1959.7865 -1959.7865 2.0991543 -0.30951114 4.3168564 2.2901176 -1959.7865 0 1135100 -1959.7865 -1959.7865 0.92715532 1.4364974 0.15852657 1.186442 -1959.7865 0 1135200 -1959.7865 -1959.7865 0.043113893 -0.16543792 0.41607847 -0.12129888 -1959.7865 0 1135300 -1959.7865 -1959.7865 0.1733475 0.13631562 0.084221243 0.29950564 -1959.7865 0 1135400 -1959.7865 -1959.7865 -0.018663288 0.01497724 -0.020771381 -0.050195724 -1959.7865 0 1135490 -1959.7865 -1959.7865 0.00010202207 0.00010338522 0.00010082222 0.00010185876 -1959.7865 0 Loop time of 2.54529 on 1 procs for 777 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 = -1959.78122282 -1959.78647179 -1959.78647179 Force two-norm initial, final = 4.04423 2.42709e-07 Force max component initial, final = 3.87079 9.00987e-08 Final line search alpha, max atom move = 1 9.00987e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9665 | 1.9665 | 1.9665 | 0.0 | 77.26 Neigh | 0.246 | 0.246 | 0.246 | 0.0 | 9.67 Comm | 0.064836 | 0.064836 | 0.064836 | 0.0 | 2.55 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.04 Other | | 0.2668 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1135490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135490 -1960.1311 -1960.1311 -2272.8601 514.49811 -139.40935 -7193.6691 -1960.1311 0 1135500 -1960.1415 -1960.1415 -2272.6633 -5474.5835 -1749.954 406.54758 -1960.1415 0 1135600 -1960.1449 -1960.1449 5.5873044 -5.2443758 32.749887 -10.743598 -1960.1449 0 1135700 -1960.145 -1960.145 1.3393235 -9.5662091 1.6553751 11.928804 -1960.145 0 1135800 -1960.145 -1960.145 3.095815 9.7647497 10.004954 -10.482259 -1960.145 0 1135900 -1960.145 -1960.145 -1.350594 1.9759989 -10.701785 4.6740045 -1960.145 0 1136000 -1960.145 -1960.145 0.24901952 -0.28610421 0.56920218 0.46396059 -1960.145 0 1136100 -1960.145 -1960.145 -0.015486682 -0.36587389 0.37062711 -0.051213264 -1960.145 0 1136200 -1960.145 -1960.145 -0.034236641 0.39946478 -0.96351965 0.46134494 -1960.145 0 1136300 -1960.145 -1960.145 0.019814414 0.074752548 0.047796017 -0.063105323 -1960.145 0 1136400 -1960.145 -1960.145 0.0010054023 0.00059352624 0.00073985829 0.0016828225 -1960.145 0 1136448 -1960.145 -1960.145 1.8467196e-05 6.8136876e-05 8.3179564e-05 -9.5914852e-05 -1960.145 0 Loop time of 2.88295 on 1 procs for 958 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 = -1960.13108203 -1960.1449677 -1960.1449677 Force two-norm initial, final = 6.53764 1.40981e-07 Force max component initial, final = 6.26923 8.35883e-08 Final line search alpha, max atom move = 1 8.35883e-08 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1542 | 2.1542 | 2.1542 | 0.0 | 74.72 Neigh | 0.35466 | 0.35466 | 0.35466 | 0.0 | 12.30 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 4.28 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.04 Other | | 0.2492 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 1136448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136448 -1960.6213 -1960.6213 -2943.7297 821.09008 28.320286 -9680.5995 -1960.6213 0 1136500 -1960.6466 -1960.6466 27.487281 -15.343872 -30.742554 128.54827 -1960.6466 0 1136600 -1960.6475 -1960.6475 -0.68880747 42.638208 17.412247 -62.116877 -1960.6475 0 1136700 -1960.6476 -1960.6476 6.823455 11.225346 -2.4224392 11.667458 -1960.6476 0 1136800 -1960.6476 -1960.6476 4.1642137 7.143462 3.9346006 1.4145785 -1960.6476 0 1136900 -1960.6476 -1960.6476 0.11214936 0.16112098 0.019492594 0.15583451 -1960.6476 0 1137000 -1960.6476 -1960.6476 -0.0014269944 -0.15756974 0.23236124 -0.079072483 -1960.6476 0 1137100 -1960.6476 -1960.6476 -0.17490748 0.027555137 -0.078252863 -0.47402472 -1960.6476 0 1137116 -1960.6476 -1960.6476 -0.019910332 -0.025621893 -0.11970791 0.085598806 -1960.6476 0 Loop time of 1.90556 on 1 procs for 668 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 = -1960.62128848 -1960.64755444 -1960.64755444 Force two-norm initial, final = 8.81518 0.000142492 Force max component initial, final = 8.43496 0.000104281 Final line search alpha, max atom move = 1 0.000104281 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.334 | 1.334 | 1.334 | 0.0 | 70.00 Neigh | 0.33548 | 0.33548 | 0.33548 | 0.0 | 17.61 Comm | 0.074573 | 0.074573 | 0.074573 | 0.0 | 3.91 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.04 Other | | 0.1605 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 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 : 1137116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137116 -1961.2589 -1961.2589 -3839.0556 919.81368 -52.477426 -12384.503 -1961.2589 0 1137200 -1961.3017 -1961.3017 -198.71395 618.09296 -513.16337 -701.07145 -1961.3017 0 1137300 -1961.3022 -1961.3022 -72.637152 5.5745 -145.59994 -77.88602 -1961.3022 0 1137400 -1961.3022 -1961.3022 10.153853 2.8999175 20.204375 7.3572668 -1961.3022 0 1137500 -1961.3022 -1961.3022 -1.1909903 -1.030063 -1.5049299 -1.0379781 -1961.3022 0 1137600 -1961.3022 -1961.3022 -0.2567751 -0.46803468 -0.10522726 -0.19706337 -1961.3022 0 1137700 -1961.3022 -1961.3022 -0.14475546 -0.12741482 -0.16109404 -0.14575752 -1961.3022 0 1137800 -1961.3022 -1961.3022 -0.00033567417 -0.00051802959 -0.0028247616 0.0023357687 -1961.3022 0 1137900 -1961.3022 -1961.3022 2.2095252e-06 3.4856353e-07 7.7073542e-07 5.5092765e-06 -1961.3022 0 1137966 -1961.3022 -1961.3022 2.8907849e-07 4.4323762e-07 1.5739084e-07 2.66607e-07 -1961.3022 0 Loop time of 2.27056 on 1 procs for 850 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 = -1961.2589039 -1961.30219081 -1961.30219081 Force two-norm initial, final = 11.2633 4.9869e-10 Force max component initial, final = 10.7882 3.85969e-10 Final line search alpha, max atom move = 1 3.85969e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6362 | 1.6362 | 1.6362 | 0.0 | 72.06 Neigh | 0.40085 | 0.40085 | 0.40085 | 0.0 | 17.65 Comm | 0.060145 | 0.060145 | 0.060145 | 0.0 | 2.65 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.04 Other | | 0.1723 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 Neighbor list builds = 208 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 : 1137966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137966 -1962.0522 -1962.0522 -4722.1425 917.94816 -62.997959 -15021.378 -1962.0522 0 1138000 -1962.1116 -1962.1116 -621.78979 1.3479886 -1474.8597 -391.85766 -1962.1116 0 1138100 -1962.1164 -1962.1164 -1.933927 -24.552012 -25.477877 44.228109 -1962.1164 0 1138200 -1962.1167 -1962.1167 -14.812489 26.19522 -62.362016 -8.2706716 -1962.1167 0 1138300 -1962.1167 -1962.1167 -6.9225385 -1.8249731 -11.740115 -7.2025273 -1962.1167 0 1138400 -1962.1167 -1962.1167 -9.2028914 -9.4371515 -4.5113719 -13.660151 -1962.1167 0 1138500 -1962.1167 -1962.1167 -0.029864925 0.067240991 -0.1718642 0.015028432 -1962.1167 0 1138600 -1962.1167 -1962.1167 -0.0049886856 -0.0071947185 -0.0020929603 -0.005678378 -1962.1167 0 1138700 -1962.1167 -1962.1167 2.5738213e-05 2.5257052e-05 2.3516843e-05 2.8440745e-05 -1962.1167 0 1138800 -1962.1167 -1962.1167 5.1732095e-07 9.2584954e-07 1.1119899e-08 6.1499341e-07 -1962.1167 0 1138821 -1962.1167 -1962.1167 -1.7153236e-07 -3.5113377e-07 2.7948248e-07 -4.4294577e-07 -1962.1167 0 Loop time of 2.15155 on 1 procs for 855 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 = -1962.05222418 -1962.11674005 -1962.11674005 Force two-norm initial, final = 13.65 5.67353e-10 Force max component initial, final = 13.0809 3.85726e-10 Final line search alpha, max atom move = 1 3.85726e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5025 | 1.5025 | 1.5025 | 0.0 | 69.83 Neigh | 0.39815 | 0.39815 | 0.39815 | 0.0 | 18.51 Comm | 0.096135 | 0.096135 | 0.096135 | 0.0 | 4.47 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.04 Other | | 0.1536 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 210 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 : 1138821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138821 -1963.0096 -1963.0096 -5534.3083 932.67857 -2.0420231 -17533.562 -1963.0096 0 1138900 -1963.0979 -1963.0979 414.76959 56.861931 702.63517 484.81167 -1963.0979 0 1139000 -1963.0995 -1963.0995 10.362305 65.97243 -13.507903 -21.37761 -1963.0995 0 1139100 -1963.0995 -1963.0995 -16.652004 -6.2792508 21.154868 -64.83163 -1963.0995 0 1139200 -1963.0995 -1963.0995 0.13151384 6.3298392 -2.5633171 -3.3719805 -1963.0995 0 1139300 -1963.0995 -1963.0995 -0.23047691 -0.43902839 -0.1749046 -0.077497748 -1963.0995 0 1139400 -1963.0995 -1963.0995 -0.69424789 -1.0500212 -0.99176835 -0.040954149 -1963.0995 0 1139500 -1963.0995 -1963.0995 -0.19127199 0.28880813 -0.41048777 -0.45213632 -1963.0995 0 1139600 -1963.0995 -1963.0995 -0.0017360634 -0.0056070949 0.00059986277 -0.00020095808 -1963.0995 0 1139700 -1963.0995 -1963.0995 -0.00014712094 -0.00037505158 5.4119906e-05 -0.00012043113 -1963.0995 0 1139715 -1963.0995 -1963.0995 1.3444652e-05 1.2808789e-05 -7.5928939e-05 0.0001034541 -1963.0995 0 Loop time of 2.52575 on 1 procs for 894 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 = -1963.0096297 -1963.0995079 -1963.0995079 Force two-norm initial, final = 15.9311 1.12722e-07 Force max component initial, final = 15.2626 9.00548e-08 Final line search alpha, max atom move = 1 9.00548e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7213 | 1.7213 | 1.7213 | 0.0 | 68.15 Neigh | 0.45993 | 0.45993 | 0.45993 | 0.0 | 18.21 Comm | 0.097745 | 0.097745 | 0.097745 | 0.0 | 3.87 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.04 Other | | 0.2455 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1139715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139715 -1964.1381 -1964.1381 -6389.8761 738.55337 14.707604 -19922.889 -1964.1381 0 1139800 -1964.2554 -1964.2554 29.555093 469.99616 -650.52281 269.19194 -1964.2554 0 1139900 -1964.2567 -1964.2567 -196.24275 -221.77751 -228.06398 -138.88676 -1964.2567 0 1140000 -1964.2568 -1964.2568 -48.534647 -66.093633 -79.970071 0.4597617 -1964.2568 0 1140100 -1964.2568 -1964.2568 1.5371432 -1.3383097 3.1803086 2.7694308 -1964.2568 0 1140200 -1964.2568 -1964.2568 1.3482803 1.8024586 1.8190929 0.42328943 -1964.2568 0 1140300 -1964.2568 -1964.2568 0.14746649 0.32041488 -0.044663572 0.16664816 -1964.2568 0 1140400 -1964.2568 -1964.2568 0.33107306 0.5393105 0.14969374 0.30421494 -1964.2568 0 1140500 -1964.2568 -1964.2568 -0.25783907 -0.01466572 -0.43405854 -0.32479296 -1964.2568 0 1140600 -1964.2568 -1964.2568 -4.7382004e-05 -0.00040918698 0.00035491477 -8.7873803e-05 -1964.2568 0 1140700 -1964.2568 -1964.2568 -7.4374087e-07 1.9976291e-06 5.6981909e-06 -9.9270426e-06 -1964.2568 0 1140716 -1964.2568 -1964.2568 -8.2635769e-07 6.2548565e-06 -6.3299015e-06 -2.4040281e-06 -1964.2568 0 Loop time of 2.55783 on 1 procs for 1001 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.13812223 -1964.25683763 -1964.25683763 Force two-norm initial, final = 18.0982 8.80368e-09 Force max component initial, final = 17.3344 5.50493e-09 Final line search alpha, max atom move = 1 5.50493e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.836 | 1.836 | 1.836 | 0.0 | 71.78 Neigh | 0.3763 | 0.3763 | 0.3763 | 0.0 | 14.71 Comm | 0.09441 | 0.09441 | 0.09441 | 0.0 | 3.69 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.05 Other | | 0.2497 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 240 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 : 1140716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140716 -1965.4389 -1965.4389 -7292.8261 276.9656 59.899269 -22215.343 -1965.4389 0 1140800 -1965.5867 -1965.5867 -739.234 -1686.882 -414.03679 -116.78319 -1965.5867 0 1140900 -1965.5887 -1965.5887 -68.511414 9.8703724 -369.15855 153.75394 -1965.5887 0 1141000 -1965.5888 -1965.5888 -10.216237 -38.391916 -3.6353222 11.378528 -1965.5888 0 1141100 -1965.5888 -1965.5888 -4.4107757 2.1672119 1.7211352 -17.120674 -1965.5888 0 1141200 -1965.5888 -1965.5888 -0.21842148 2.6549323 -1.3259908 -1.9842059 -1965.5888 0 1141300 -1965.5888 -1965.5888 -0.04442708 0.34055453 -0.24376442 -0.23007135 -1965.5888 0 1141400 -1965.5888 -1965.5888 -0.020674721 0.027325329 -0.096937484 0.0075879929 -1965.5888 0 1141500 -1965.5888 -1965.5888 -0.00073107414 -4.9718694e-05 -0.0015502595 -0.00059324421 -1965.5888 0 1141600 -1965.5888 -1965.5888 -7.8760488e-06 -8.0273315e-06 -6.1248463e-06 -9.4759685e-06 -1965.5888 0 1141700 -1965.5888 -1965.5888 -3.2705757e-07 -6.5999665e-07 4.1580422e-07 -7.3698027e-07 -1965.5888 0 1141729 -1965.5888 -1965.5888 -1.6451719e-07 -1.6926342e-07 -2.6909364e-07 -5.5194512e-08 -1965.5888 0 Loop time of 2.96829 on 1 procs for 1013 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 = -1965.43889879 -1965.58881673 -1965.58881673 Force two-norm initial, final = 20.1709 2.82119e-10 Force max component initial, final = 19.3189 2.33889e-10 Final line search alpha, max atom move = 1 2.33889e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1771 | 2.1771 | 2.1771 | 0.0 | 73.35 Neigh | 0.42039 | 0.42039 | 0.42039 | 0.0 | 14.16 Comm | 0.085308 | 0.085308 | 0.085308 | 0.0 | 2.87 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.04 Other | | 0.284 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 272 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 : 1141729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141729 -1966.9004 -1966.9004 -7902.3603 -186.60261 285.14255 -23805.621 -1966.9004 0 1141800 -1967.0742 -1967.0742 -808.20131 -405.3467 116.75581 -2136.013 -1967.0742 0 1141900 -1967.078 -1967.078 48.350222 97.342758 -0.8061217 48.51403 -1967.078 0 1142000 -1967.078 -1967.078 -23.116326 -17.678102 -20.800646 -30.87023 -1967.078 0 1142100 -1967.0781 -1967.0781 7.60549 12.066373 7.7579087 2.9921884 -1967.0781 0 1142200 -1967.0781 -1967.0781 -7.8423248 -2.0700112 -18.695704 -2.7612591 -1967.0781 0 1142300 -1967.0781 -1967.0781 -7.0798625 -2.0754082 -13.543774 -5.6204053 -1967.0781 0 1142400 -1967.0781 -1967.0781 -0.019537695 -0.12637936 0.069864107 -0.0020978307 -1967.0781 0 1142500 -1967.0781 -1967.0781 -2.0677978e-06 2.6122189e-05 5.6311273e-05 -8.8636855e-05 -1967.0781 0 1142600 -1967.0781 -1967.0781 1.485384e-07 -6.9234588e-08 3.656455e-07 1.4920429e-07 -1967.0781 0 1142699 -1967.0781 -1967.0781 -5.6716424e-08 -3.1222186e-07 -2.7989985e-07 4.2197244e-07 -1967.0781 0 Loop time of 2.94637 on 1 procs for 970 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 = -1966.90038826 -1967.07807412 -1967.07807412 Force two-norm initial, final = 21.6394 5.22928e-10 Force max component initial, final = 20.6899 3.6676e-10 Final line search alpha, max atom move = 1 3.6676e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9405 | 1.9405 | 1.9405 | 0.0 | 65.86 Neigh | 0.6823 | 0.6823 | 0.6823 | 0.0 | 23.16 Comm | 0.078125 | 0.078125 | 0.078125 | 0.0 | 2.65 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.016695 | 0.016695 | 0.016695 | 0.0 | 0.57 Other | | 0.2285 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 285 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 : 1142699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142699 -1968.4848 -1968.4848 -8396.4969 -1007.399 580.73327 -24762.825 -1968.4848 0 1142700 -1968.4931 -1968.4931 4010.888 5451.5559 5842.1844 738.92375 -1968.4931 0 1142800 -1968.681 -1968.681 -589.10807 -1232.862 40.880041 -575.34226 -1968.681 0 1142900 -1968.6823 -1968.6823 -45.142552 -47.891359 -54.293885 -33.242412 -1968.6823 0 1143000 -1968.6823 -1968.6823 22.457503 -87.50533 12.819101 142.05874 -1968.6823 0 1143100 -1968.6824 -1968.6824 5.3776774 1.0711745 3.8074597 11.254398 -1968.6824 0 1143200 -1968.6824 -1968.6824 -1.5902342 6.1901544 -0.74233784 -10.218519 -1968.6824 0 1143300 -1968.6824 -1968.6824 0.085171648 0.33623639 -0.052089371 -0.028632075 -1968.6824 0 1143400 -1968.6824 -1968.6824 -0.0044368725 -0.051750561 -0.1395161 0.17795605 -1968.6824 0 1143449 -1968.6824 -1968.6824 0.65522848 1.2151389 0.34353081 0.40701579 -1968.6824 0 Loop time of 1.46413 on 1 procs for 750 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 = -1968.48479148 -1968.68235203 -1968.68235203 Force two-norm initial, final = 22.5475 0.00118418 Force max component initial, final = 21.5086 0.00105466 Final line search alpha, max atom move = 1 0.00105466 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 68.59 Neigh | 0.27293 | 0.27293 | 0.27293 | 0.0 | 18.64 Comm | 0.05699 | 0.05699 | 0.05699 | 0.0 | 3.89 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Other | | 0.1289 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 250 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143449 -1970.1195 -1970.1195 -8424.9295 -1969.5113 1146.8246 -24452.102 -1970.1195 0 1143500 -1970.3089 -1970.3089 2257.2918 3534.3231 2131.0872 1106.4652 -1970.3089 0 1143600 -1970.3149 -1970.3149 166.81913 -135.74278 197.67899 438.52118 -1970.3149 0 1143700 -1970.3152 -1970.3152 -7.2512663 -16.274105 12.510183 -17.989877 -1970.3152 0 1143800 -1970.3152 -1970.3152 2.5423338 16.912384 5.5410175 -14.8264 -1970.3152 0 1143900 -1970.3152 -1970.3152 -1.7595057 0.93715732 -9.762934 3.5472595 -1970.3152 0 1144000 -1970.3152 -1970.3152 -1.7298902 -3.0419452 -1.7806875 -0.36703782 -1970.3152 0 1144100 -1970.3152 -1970.3152 -0.16697144 -1.0416541 0.94993748 -0.40919768 -1970.3152 0 1144200 -1970.3152 -1970.3152 0.99751359 0.64269451 1.0719641 1.2778821 -1970.3152 0 1144300 -1970.3152 -1970.3152 0.0080483766 0.0070450392 0.016916391 0.00018369947 -1970.3152 0 1144400 -1970.3152 -1970.3152 0.00030556349 -0.00040636792 0.001553501 -0.00023044262 -1970.3152 0 1144500 -1970.3152 -1970.3152 5.636617e-06 8.9940296e-07 1.833646e-05 -2.326012e-06 -1970.3152 0 1144600 -1970.3152 -1970.3152 -1.2342652e-07 -3.0786594e-08 -2.0310052e-07 -1.3639244e-07 -1970.3152 0 1144611 -1970.3152 -1970.3152 3.5655115e-08 4.199741e-08 4.1356011e-09 6.0832336e-08 -1970.3152 0 Loop time of 2.82869 on 1 procs for 1162 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 = -1970.11953248 -1970.31519652 -1970.31519652 Force two-norm initial, final = 22.3526 7.54867e-11 Force max component initial, final = 21.2253 5.28097e-11 Final line search alpha, max atom move = 1 5.28097e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1155 | 2.1155 | 2.1155 | 0.0 | 74.79 Neigh | 0.38122 | 0.38122 | 0.38122 | 0.0 | 13.48 Comm | 0.085685 | 0.085685 | 0.085685 | 0.0 | 3.03 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.06 Other | | 0.2444 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 268 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 : 1144611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144611 -1971.6692 -1971.6692 -7900.666 -3224.6681 1903.0618 -22380.392 -1971.6692 0 1144700 -1971.8337 -1971.8337 -586.5634 -1065.6952 -43.270364 -650.72468 -1971.8337 0 1144800 -1971.8352 -1971.8352 18.948457 -20.584302 12.835591 64.594082 -1971.8352 0 1144900 -1971.8352 -1971.8352 0.0070084739 5.5108129 20.070679 -25.560466 -1971.8352 0 1145000 -1971.8352 -1971.8352 1.1457591 1.2071997 1.4057197 0.824358 -1971.8352 0 1145100 -1971.8352 -1971.8352 -6.9601709 -5.1996848 -7.2793635 -8.4014645 -1971.8352 0 1145200 -1971.8352 -1971.8352 -0.43800538 -0.70386391 0.44256376 -1.052716 -1971.8352 0 1145300 -1971.8352 -1971.8352 0.0028169327 0.0052744785 0.0029196911 0.0002566284 -1971.8352 0 1145400 -1971.8352 -1971.8352 -4.157171e-08 -4.7949311e-07 3.5065237e-07 4.1256082e-09 -1971.8352 0 1145431 -1971.8352 -1971.8352 -7.499862e-07 -6.4982709e-06 -3.0916207e-06 7.339933e-06 -1971.8352 0 Loop time of 2.51961 on 1 procs for 820 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 = -1971.66916947 -1971.83520645 -1971.83520645 Force two-norm initial, final = 20.6516 9.02401e-09 Force max component initial, final = 19.4153 6.36824e-09 Final line search alpha, max atom move = 1 6.36824e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8395 | 1.8395 | 1.8395 | 0.0 | 73.01 Neigh | 0.30575 | 0.30575 | 0.30575 | 0.0 | 12.13 Comm | 0.09074 | 0.09074 | 0.09074 | 0.0 | 3.60 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.04 Other | | 0.2824 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 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 : 1145431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145431 -1972.952 -1972.952 -6428.0199 -4473.5751 3033.0596 -17843.544 -1972.952 0 1145500 -1973.054 -1973.054 255.24893 -337.74159 934.25747 169.2309 -1973.054 0 1145600 -1973.0576 -1973.0576 -92.921485 17.223983 -135.59663 -160.39181 -1973.0576 0 1145700 -1973.0577 -1973.0577 -2.8735073 13.174601 -29.887027 8.0919043 -1973.0577 0 1145800 -1973.0577 -1973.0577 0.51284898 1.06774 0.78226587 -0.31145892 -1973.0577 0 1145900 -1973.0577 -1973.0577 -0.23606066 -0.30078395 0.32036708 -0.7277651 -1973.0577 0 1146000 -1973.0577 -1973.0577 -0.10827482 -0.29707675 0.1154114 -0.14315912 -1973.0577 0 1146012 -1973.0577 -1973.0577 -0.031110152 -0.051877379 0.089668514 -0.13112159 -1973.0577 0 Loop time of 2.03685 on 1 procs for 581 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 = -1972.95198891 -1973.05769347 -1973.05769347 Force two-norm initial, final = 16.9429 0.000177192 Force max component initial, final = 15.4712 0.000113701 Final line search alpha, max atom move = 1 0.000113701 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3242 | 1.3242 | 1.3242 | 0.0 | 65.01 Neigh | 0.45182 | 0.45182 | 0.45182 | 0.0 | 22.18 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 5.36 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.03 Other | | 0.1509 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60346 ave 60346 max 60346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60346 Ave neighs/atom = 520.224 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 : 1146012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146012 -1973.7715 -1973.7715 -4367.9462 -5859.1213 4191.3323 -11436.049 -1973.7715 0 1146100 -1973.8122 -1973.8122 -374.48083 -385.91791 -172.50118 -565.0234 -1973.8122 0 1146200 -1973.8129 -1973.8129 -4.4293863 -2.7853051 -1.6977672 -8.8050866 -1973.8129 0 1146300 -1973.8129 -1973.8129 15.368532 16.052184 10.409313 19.644099 -1973.8129 0 1146400 -1973.8129 -1973.8129 1.1229017 1.8736669 -1.632472 3.1275102 -1973.8129 0 1146500 -1973.8129 -1973.8129 -0.21468448 -0.61099579 0.47644282 -0.50950047 -1973.8129 0 1146600 -1973.8129 -1973.8129 0.028775565 0.021596046 0.044857599 0.01987305 -1973.8129 0 1146700 -1973.8129 -1973.8129 -0.050661947 -0.045477157 -0.075801928 -0.030706755 -1973.8129 0 1146800 -1973.8129 -1973.8129 -0.00014794486 -0.00014892609 -0.0001486071 -0.00014630138 -1973.8129 0 1146900 -1973.8129 -1973.8129 7.4505538e-06 8.9180856e-06 6.4618486e-06 6.9717272e-06 -1973.8129 0 1147000 -1973.8129 -1973.8129 3.8682432e-09 2.3719589e-08 2.081933e-08 -3.293419e-08 -1973.8129 0 1147026 -1973.8129 -1973.8129 1.2416106e-08 2.1491984e-08 2.6281717e-08 -1.0525382e-08 -1973.8129 0 Loop time of 2.14852 on 1 procs for 1014 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 = -1973.77151791 -1973.81293767 -1973.81293767 Force two-norm initial, final = 12.1451 3.67616e-11 Force max component initial, final = 9.91153 2.27674e-11 Final line search alpha, max atom move = 1 2.27674e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6245 | 1.6245 | 1.6245 | 0.0 | 75.61 Neigh | 0.20141 | 0.20141 | 0.20141 | 0.0 | 9.37 Comm | 0.099538 | 0.099538 | 0.099538 | 0.0 | 4.63 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.05 Other | | 0.2217 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 1147026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147026 -1974.0249 -1974.0249 -1235.3583 -6015.6759 5498.4939 -3188.8927 -1974.0249 0 1147100 -1974.0292 -1974.0292 -0.35549396 -214.77917 85.155245 128.55745 -1974.0292 0 1147200 -1974.0293 -1974.0293 1.1298981 2.5978816 -1.8084201 2.6002329 -1974.0293 0 1147300 -1974.0293 -1974.0293 1.7761996 1.2680883 2.7131201 1.3473903 -1974.0293 0 1147400 -1974.0293 -1974.0293 -0.062289691 0.16952374 -0.30711675 -0.049276063 -1974.0293 0 1147500 -1974.0293 -1974.0293 -0.022549014 -0.090368832 0.023640114 -0.00091832266 -1974.0293 0 1147600 -1974.0293 -1974.0293 -0.00046292147 -0.0031695596 -0.00073982442 0.0025206196 -1974.0293 0 1147700 -1974.0293 -1974.0293 -0.00023280378 1.435159e-05 -0.00053946772 -0.00017329521 -1974.0293 0 1147800 -1974.0293 -1974.0293 -8.2144295e-06 -1.0592509e-05 -2.1846532e-05 7.7957528e-06 -1974.0293 0 1147872 -1974.0293 -1974.0293 5.119538e-08 4.4776757e-08 1.243025e-07 -1.5493119e-08 -1974.0293 0 Loop time of 1.49414 on 1 procs for 846 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 = -1974.02490415 -1974.0292823 -1974.0292823 Force two-norm initial, final = 7.63924 1.16746e-10 Force max component initial, final = 5.21241 1.0767e-10 Final line search alpha, max atom move = 1 1.0767e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1678 | 1.1678 | 1.1678 | 0.0 | 78.16 Neigh | 0.11861 | 0.11861 | 0.11861 | 0.0 | 7.94 Comm | 0.050897 | 0.050897 | 0.050897 | 0.0 | 3.41 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.06 Other | | 0.1558 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 1147872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147872 -1973.7703 -1973.7703 1448.75 -5884.616 6232.5428 3998.3232 -1973.7703 0 1147900 -1973.776 -1973.776 88.799393 219.98045 380.88596 -334.46822 -1973.776 0 1148000 -1973.7764 -1973.7764 -121.19136 -95.777727 -99.943038 -167.85332 -1973.7764 0 1148100 -1973.7764 -1973.7764 -14.135982 -28.406426 -7.1819886 -6.8195309 -1973.7764 0 1148200 -1973.7764 -1973.7764 0.0088349975 0.15113246 -0.170315 0.045687533 -1973.7764 0 1148300 -1973.7764 -1973.7764 -0.11674296 -0.22627651 0.016083647 -0.14003603 -1973.7764 0 1148400 -1973.7764 -1973.7764 -2.1600284e-05 6.1649998e-05 -8.9192933e-05 -3.7257919e-05 -1973.7764 0 1148453 -1973.7764 -1973.7764 7.1248144e-06 1.4407482e-05 3.8460259e-05 -3.1493298e-05 -1973.7764 0 Loop time of 1.49651 on 1 procs for 581 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 = -1973.77030064 -1973.77637879 -1973.77637879 Force two-norm initial, final = 8.27683 5.97745e-08 Force max component initial, final = 5.39994 3.33171e-08 Final line search alpha, max atom move = 1 3.33171e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1724 | 1.1724 | 1.1724 | 0.0 | 78.34 Neigh | 0.13662 | 0.13662 | 0.13662 | 0.0 | 9.13 Comm | 0.037721 | 0.037721 | 0.037721 | 0.0 | 2.52 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.04 Other | | 0.149 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 Neighbor list builds = 122 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 : 1148453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148453 -1973.194 -1973.194 3449.3247 -5200.4287 6497.5479 9050.8549 -1973.194 0 1148500 -1973.2171 -1973.2171 468.05932 511.95024 874.83933 17.388397 -1973.2171 0 1148600 -1973.2183 -1973.2183 32.106551 0.95043074 186.2649 -90.895678 -1973.2183 0 1148700 -1973.2184 -1973.2184 -6.2669276 -6.4825045 6.4097138 -18.727992 -1973.2184 0 1148800 -1973.2184 -1973.2184 -1.0323906 -5.4243997 5.5817927 -3.2545647 -1973.2184 0 1148900 -1973.2184 -1973.2184 -0.31046015 -0.16336301 0.019774937 -0.78779238 -1973.2184 0 1149000 -1973.2184 -1973.2184 -0.0069225946 -0.10073527 -0.18517212 0.2651396 -1973.2184 0 1149100 -1973.2184 -1973.2184 0.27648033 0.33425273 0.20761508 0.28757317 -1973.2184 0 1149200 -1973.2184 -1973.2184 -0.074152639 0.2204229 -0.12630358 -0.31657724 -1973.2184 0 1149266 -1973.2184 -1973.2184 -0.00023877974 7.090477e-05 0.00040764299 -0.001194887 -1973.2184 0 Loop time of 2.21265 on 1 procs for 813 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 = -1973.19403642 -1973.21844823 -1973.21844823 Force two-norm initial, final = 10.9656 1.7227e-06 Force max component initial, final = 7.84237 1.0353e-06 Final line search alpha, max atom move = 1 1.0353e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6547 | 1.6547 | 1.6547 | 0.0 | 74.78 Neigh | 0.3118 | 0.3118 | 0.3118 | 0.0 | 14.09 Comm | 0.057913 | 0.057913 | 0.057913 | 0.0 | 2.62 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.04 Other | | 0.1871 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 172 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 : 1149266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149266 -1972.4921 -1972.4921 4237.8307 -4403.0597 5825.0309 11291.521 -1972.4921 0 1149300 -1972.526 -1972.526 -227.09066 993.94386 -1073.5511 -601.66476 -1972.526 0 1149400 -1972.5287 -1972.5287 -57.742416 77.388212 -191.72389 -58.891573 -1972.5287 0 1149500 -1972.5287 -1972.5287 -86.229512 -26.055265 -139.24691 -93.386365 -1972.5287 0 1149600 -1972.5287 -1972.5287 3.2150426 -11.217242 39.641167 -18.778796 -1972.5287 0 1149700 -1972.5287 -1972.5287 0.017762318 0.092763892 0.036586351 -0.07606329 -1972.5287 0 1149800 -1972.5287 -1972.5287 0.025374402 -0.032792348 0.22365457 -0.11473902 -1972.5287 0 1149900 -1972.5287 -1972.5287 0.15340342 0.19877827 0.16121737 0.10021462 -1972.5287 0 1150000 -1972.5287 -1972.5287 -0.30871443 -0.44574205 -0.16495507 -0.31544618 -1972.5287 0 1150100 -1972.5287 -1972.5287 7.6720284e-06 -2.9729965e-05 -5.9354714e-06 5.8681522e-05 -1972.5287 0 1150200 -1972.5287 -1972.5287 3.5444873e-07 -3.6031607e-07 -3.8768732e-06 5.3005355e-06 -1972.5287 0 1150216 -1972.5287 -1972.5287 4.9709133e-08 1.2350532e-07 1.0892715e-09 2.4532804e-08 -1972.5287 0 Loop time of 2.26281 on 1 procs for 950 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.49211833 -1972.52871771 -1972.52871771 Force two-norm initial, final = 12.0952 3.63997e-10 Force max component initial, final = 9.78572 1.0708e-10 Final line search alpha, max atom move = 1 1.0708e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6613 | 1.6613 | 1.6613 | 0.0 | 73.42 Neigh | 0.28203 | 0.28203 | 0.28203 | 0.0 | 12.46 Comm | 0.062852 | 0.062852 | 0.062852 | 0.0 | 2.78 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.05 Other | | 0.2554 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 214 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 : 1150216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150216 -1971.8009 -1971.8009 4289.6621 -3632.3435 4979.5355 11521.794 -1971.8009 0 1150300 -1971.8366 -1971.8366 -279.56773 -63.113391 -354.23439 -421.35542 -1971.8366 0 1150400 -1971.8374 -1971.8374 5.6112892 40.408697 -5.7961154 -17.778714 -1971.8374 0 1150500 -1971.8374 -1971.8374 -12.845148 5.4043666 -22.510437 -21.429374 -1971.8374 0 1150600 -1971.8374 -1971.8374 -0.60653218 -0.63535223 -0.75528465 -0.42895966 -1971.8374 0 1150700 -1971.8374 -1971.8374 0.096421964 -0.040239381 -0.034887892 0.36439316 -1971.8374 0 1150800 -1971.8374 -1971.8374 -0.013020672 -0.021339221 0.024377428 -0.042100223 -1971.8374 0 1150869 -1971.8374 -1971.8374 0.0017273579 0.0002378454 0.0028507422 0.0020934859 -1971.8374 0 Loop time of 1.6457 on 1 procs for 653 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 = -1971.80085271 -1971.83742827 -1971.83742827 Force two-norm initial, final = 11.7854 3.08005e-06 Force max component initial, final = 9.98762 2.47153e-06 Final line search alpha, max atom move = 1 2.47153e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2407 | 1.2407 | 1.2407 | 0.0 | 75.39 Neigh | 0.25044 | 0.25044 | 0.25044 | 0.0 | 15.22 Comm | 0.049802 | 0.049802 | 0.049802 | 0.0 | 3.03 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.04 Other | | 0.1039 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 Neighbor list builds = 225 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 : 1150869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150869 -1971.2006 -1971.2006 3817.2244 -2743.9444 4066.4399 10129.178 -1971.2006 0 1150900 -1971.2272 -1971.2272 257.55367 486.04708 465.76962 -179.1557 -1971.2272 0 1151000 -1971.2289 -1971.2289 -108.48601 -100.43747 -54.652262 -170.36829 -1971.2289 0 1151100 -1971.229 -1971.229 -10.078004 -15.447455 -30.422448 15.63589 -1971.229 0 1151200 -1971.229 -1971.229 16.583718 27.425317 9.0741722 13.251665 -1971.229 0 1151300 -1971.229 -1971.229 -0.52554315 -0.84163753 -0.3187255 -0.41626643 -1971.229 0 1151312 -1971.229 -1971.229 -0.38340369 -0.8979663 -0.28312641 0.030881636 -1971.229 0 Loop time of 0.983343 on 1 procs for 443 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 = -1971.20058983 -1971.22898018 -1971.22898018 Force two-norm initial, final = 10.169 0.00120723 Force max component initial, final = 8.78252 0.000778823 Final line search alpha, max atom move = 1 0.000778823 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65459 | 0.65459 | 0.65459 | 0.0 | 66.57 Neigh | 0.20625 | 0.20625 | 0.20625 | 0.0 | 20.97 Comm | 0.054739 | 0.054739 | 0.054739 | 0.0 | 5.57 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.05 Other | | 0.06715 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 1151312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151312 -1970.7339 -1970.7339 2919.0904 -2026.8795 2915.9044 7868.2462 -1970.7339 0 1151400 -1970.7511 -1970.7511 -61.620404 -269.35876 112.25038 -27.752837 -1970.7511 0 1151500 -1970.7512 -1970.7512 12.107877 30.372886 8.6437651 -2.6930192 -1970.7512 0 1151600 -1970.7512 -1970.7512 1.053581 -0.40044066 3.3046079 0.2565758 -1970.7512 0 1151700 -1970.7512 -1970.7512 0.0027106956 -0.0095546562 -0.0095062562 0.027192999 -1970.7512 0 1151800 -1970.7512 -1970.7512 -0.023788441 -0.016490729 -0.027780837 -0.027093756 -1970.7512 0 1151900 -1970.7512 -1970.7512 0.0036864965 -0.01171207 0.010149403 0.012622156 -1970.7512 0 1152000 -1970.7512 -1970.7512 0.00019960254 0.00051237624 0.00031598476 -0.00022955337 -1970.7512 0 1152100 -1970.7512 -1970.7512 -3.9498675e-05 -3.5989885e-05 -1.8802387e-05 -6.3703753e-05 -1970.7512 0 1152200 -1970.7512 -1970.7512 -2.9146492e-08 -8.6845952e-08 1.437927e-07 -1.4438623e-07 -1970.7512 0 1152247 -1970.7512 -1970.7512 1.1474334e-07 1.899489e-07 6.8830204e-08 8.5450903e-08 -1970.7512 0 Loop time of 1.64892 on 1 procs for 935 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 = -1970.7338602 -1970.75122723 -1970.75122723 Force two-norm initial, final = 7.81086 2.61488e-10 Force max component initial, final = 6.82366 1.64769e-10 Final line search alpha, max atom move = 1 1.64769e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 79.90 Neigh | 0.11983 | 0.11983 | 0.11983 | 0.0 | 7.27 Comm | 0.056537 | 0.056537 | 0.056537 | 0.0 | 3.43 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.06 Other | | 0.1539 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1152247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152247 -1970.4236 -1970.4236 2021.7654 -1211.1749 1957.3162 5319.155 -1970.4236 0 1152300 -1970.4313 -1970.4313 -240.26853 -189.70367 -210.83752 -320.2644 -1970.4313 0 1152400 -1970.4315 -1970.4315 -110.55272 -117.5343 -95.473248 -118.65061 -1970.4315 0 1152500 -1970.4315 -1970.4315 12.302903 14.331019 -8.7175742 31.295264 -1970.4315 0 1152600 -1970.4315 -1970.4315 0.44728099 0.78328942 -0.25318694 0.81174048 -1970.4315 0 1152700 -1970.4315 -1970.4315 -0.261053 -0.40007952 -0.25869305 -0.12438643 -1970.4315 0 1152800 -1970.4315 -1970.4315 -0.040499356 -0.054074281 -0.099415339 0.031991553 -1970.4315 0 1152900 -1970.4315 -1970.4315 -0.015765737 -0.065950192 -0.021119102 0.039772081 -1970.4315 0 1152982 -1970.4315 -1970.4315 0.007789547 -0.053639745 0.060781985 0.016226401 -1970.4315 0 Loop time of 1.46995 on 1 procs for 735 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 = -1970.42364132 -1970.43154274 -1970.43154274 Force two-norm initial, final = 5.24211 7.19446e-05 Force max component initial, final = 4.61376 5.27268e-05 Final line search alpha, max atom move = 1 5.27268e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1052 | 1.1052 | 1.1052 | 0.0 | 75.19 Neigh | 0.20283 | 0.20283 | 0.20283 | 0.0 | 13.80 Comm | 0.046974 | 0.046974 | 0.046974 | 0.0 | 3.20 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.1139 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1152982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152982 -1970.2819 -1970.2819 923.02543 -637.83065 908.17627 2498.7307 -1970.2819 0 1153000 -1970.2833 -1970.2833 -94.126005 -93.995642 -313.61843 125.23605 -1970.2833 0 1153100 -1970.2836 -1970.2836 -10.884245 -46.485707 8.7852997 5.047672 -1970.2836 0 1153200 -1970.2836 -1970.2836 -4.2104747 -4.9217706 -7.388788 -0.32086547 -1970.2836 0 1153300 -1970.2836 -1970.2836 -1.2215773 -3.2772002 -2.1262138 1.7386819 -1970.2836 0 1153400 -1970.2836 -1970.2836 1.0392722 0.67843966 0.8571813 1.5821955 -1970.2836 0 1153500 -1970.2836 -1970.2836 0.16467302 0.16363597 -0.081630406 0.41201351 -1970.2836 0 1153600 -1970.2836 -1970.2836 0.2644586 0.3567554 0.17574931 0.26087109 -1970.2836 0 1153700 -1970.2836 -1970.2836 0.11299973 -0.031392303 0.24630037 0.12409111 -1970.2836 0 1153800 -1970.2836 -1970.2836 0.00039095928 -0.0031381697 -0.00064347086 0.0049545184 -1970.2836 0 1153900 -1970.2836 -1970.2836 3.2679092e-05 1.8895469e-05 -7.8158455e-05 0.00015730026 -1970.2836 0 1154000 -1970.2836 -1970.2836 -4.51239e-07 -3.1633634e-07 -4.0992479e-07 -6.2745587e-07 -1970.2836 0 1154048 -1970.2836 -1970.2836 -1.5387173e-07 -1.9748469e-07 -1.406021e-07 -1.2352839e-07 -1970.2836 0 Loop time of 2.42556 on 1 procs for 1066 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 = -1970.2818518 -1970.28359422 -1970.28359422 Force two-norm initial, final = 2.47045 2.65599e-10 Force max component initial, final = 2.16763 1.71329e-10 Final line search alpha, max atom move = 1 1.71329e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9981 | 1.9981 | 1.9981 | 0.0 | 82.38 Neigh | 0.11285 | 0.11285 | 0.11285 | 0.0 | 4.65 Comm | 0.081717 | 0.081717 | 0.081717 | 0.0 | 3.37 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.05 Other | | 0.2314 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1154048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154048 -1970.3102 -1970.3102 -182.13569 24.975687 -152.368 -419.01475 -1970.3102 0 1154100 -1970.3103 -1970.3103 -5.9665332 -4.8032596 0.21130671 -13.307647 -1970.3103 0 1154200 -1970.3103 -1970.3103 -1.2609144 -0.50708123 -3.5393644 0.26370245 -1970.3103 0 1154300 -1970.3103 -1970.3103 0.29089829 -0.48100849 0.91192389 0.44177947 -1970.3103 0 1154392 -1970.3103 -1970.3103 0.025818257 0.025415684 0.18331051 -0.13127142 -1970.3103 0 Loop time of 1.23074 on 1 procs for 344 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 = -1970.31024602 -1970.31029144 -1970.31029144 Force two-norm initial, final = 0.402063 0.000205678 Force max component initial, final = 0.363512 0.000159027 Final line search alpha, max atom move = 1 0.000159027 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98651 | 0.98651 | 0.98651 | 0.0 | 80.16 Neigh | 0.079745 | 0.079745 | 0.079745 | 0.0 | 6.48 Comm | 0.036298 | 0.036298 | 0.036298 | 0.0 | 2.95 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.016797 | 0.016797 | 0.016797 | 0.0 | 1.36 Other | | 0.1113 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1154392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154392 -1970.5087 -1970.5087 -1222.1962 686.6745 -1117.3561 -3235.9069 -1970.5087 0 1154400 -1970.5107 -1970.5107 155.73405 227.74027 236.31352 3.1483461 -1970.5107 0 1154500 -1970.5116 -1970.5116 19.126753 -12.761182 10.489792 59.651649 -1970.5116 0 1154600 -1970.5116 -1970.5116 -1.6484472 -0.46443939 -0.4688878 -4.0120143 -1970.5116 0 1154700 -1970.5116 -1970.5116 -0.036257056 0.15127434 -0.13655194 -0.12349357 -1970.5116 0 1154800 -1970.5116 -1970.5116 -0.00020193091 0.0019197158 0.0011327916 -0.0036583001 -1970.5116 0 1154867 -1970.5116 -1970.5116 9.788744e-05 -0.00037969944 -0.00040718521 0.001080547 -1970.5116 0 Loop time of 1.91318 on 1 procs for 475 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 = -1970.5086585 -1970.51161812 -1970.51161812 Force two-norm initial, final = 3.15471 1.05963e-06 Force max component initial, final = 2.80724 9.37414e-07 Final line search alpha, max atom move = 1 9.37414e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3741 | 1.3741 | 1.3741 | 0.0 | 71.82 Neigh | 0.27538 | 0.27538 | 0.27538 | 0.0 | 14.39 Comm | 0.073628 | 0.073628 | 0.073628 | 0.0 | 3.85 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.03 Other | | 0.1893 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1154867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154867 -1970.8714 -1970.8714 -2047.3409 1593.3323 -2030.0424 -5705.3127 -1970.8714 0 1154900 -1970.8804 -1970.8804 -166.72969 -296.44257 -84.143047 -119.60344 -1970.8804 0 1155000 -1970.8811 -1970.8811 57.360229 -34.343387 129.41541 77.008664 -1970.8811 0 1155100 -1970.8812 -1970.8812 6.8418215 6.6035324 3.1295215 10.79241 -1970.8812 0 1155200 -1970.8812 -1970.8812 5.9850983 -1.5786687 10.099323 9.4346409 -1970.8812 0 1155300 -1970.8812 -1970.8812 -0.10407132 -2.7153448 0.22437385 2.178757 -1970.8812 0 1155400 -1970.8812 -1970.8812 -0.058961014 0.15421639 0.055234542 -0.38633397 -1970.8812 0 1155500 -1970.8812 -1970.8812 -0.00042833463 0.00073507737 -0.0024212386 0.00040115736 -1970.8812 0 1155600 -1970.8812 -1970.8812 -2.976272e-06 7.7189254e-06 -1.2928242e-05 -3.7194995e-06 -1970.8812 0 1155688 -1970.8812 -1970.8812 -5.863371e-08 1.6481195e-07 -1.3020099e-07 -2.1051209e-07 -1970.8812 0 Loop time of 2.88528 on 1 procs for 821 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.87142897 -1970.88117538 -1970.88117538 Force two-norm initial, final = 5.66256 2.65215e-10 Force max component initial, final = 4.94915 1.82616e-10 Final line search alpha, max atom move = 1 1.82616e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0293 | 2.0293 | 2.0293 | 0.0 | 70.33 Neigh | 0.438 | 0.438 | 0.438 | 0.0 | 15.18 Comm | 0.16637 | 0.16637 | 0.16637 | 0.0 | 5.77 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.03 Other | | 0.2506 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1155688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155688 -1971.3843 -1971.3843 -3009.8363 2010.4062 -2985.9883 -8053.9267 -1971.3843 0 1155700 -1971.4002 -1971.4002 154.56864 152.35463 -32.788344 344.13964 -1971.4002 0 1155800 -1971.4036 -1971.4036 -19.106474 7.6712994 -18.339207 -46.651515 -1971.4036 0 1155900 -1971.4038 -1971.4038 11.482714 24.625359 7.1124001 2.7103842 -1971.4038 0 1156000 -1971.4038 -1971.4038 -1.6030885 -0.80813293 -2.8086731 -1.1924595 -1971.4038 0 1156100 -1971.4038 -1971.4038 0.72215513 1.5714947 -0.26943059 0.86440124 -1971.4038 0 1156200 -1971.4038 -1971.4038 0.025021162 0.060560831 0.0062699333 0.0082327209 -1971.4038 0 1156300 -1971.4038 -1971.4038 -0.0082821518 0.011934111 -0.035546591 -0.0012339756 -1971.4038 0 1156400 -1971.4038 -1971.4038 2.6302146e-06 -3.5057954e-05 4.9244303e-05 -6.2957055e-06 -1971.4038 0 1156500 -1971.4038 -1971.4038 6.4900471e-08 -9.7720663e-08 1.0819119e-07 1.8423088e-07 -1971.4038 0 1156584 -1971.4038 -1971.4038 -1.7353935e-08 -3.2747635e-08 -8.4852468e-09 -1.0828924e-08 -1971.4038 0 Loop time of 3.07355 on 1 procs for 896 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.38429675 -1971.40380023 -1971.40380023 Force two-norm initial, final = 7.97354 5.08925e-11 Force max component initial, final = 6.9856 2.83966e-11 Final line search alpha, max atom move = 1 2.83966e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2875 | 2.2875 | 2.2875 | 0.0 | 74.42 Neigh | 0.44022 | 0.44022 | 0.44022 | 0.0 | 14.32 Comm | 0.099211 | 0.099211 | 0.099211 | 0.0 | 3.23 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.03 Other | | 0.2455 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1156584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156584 -1972.0177 -1972.0177 -3586.0326 2774.9686 -3856.2735 -9676.7929 -1972.0177 0 1156600 -1972.0432 -1972.0432 -281.19676 -364.39783 -419.58803 -59.604427 -1972.0432 0 1156700 -1972.0468 -1972.0468 -185.5667 67.923719 -460.10885 -164.51498 -1972.0468 0 1156800 -1972.0469 -1972.0469 -2.1757759 -29.810116 0.45701517 22.825773 -1972.0469 0 1156900 -1972.0469 -1972.0469 -6.3758067 -10.094477 -2.3578826 -6.6750602 -1972.0469 0 1157000 -1972.0469 -1972.0469 -0.15844383 -0.001716558 -0.13483262 -0.33878233 -1972.0469 0 1157100 -1972.0469 -1972.0469 -0.01267367 0.060838321 -0.033161872 -0.06569746 -1972.0469 0 1157200 -1972.0469 -1972.0469 0.00060334164 -0.0025617829 0.0038598884 0.00051191949 -1972.0469 0 1157300 -1972.0469 -1972.0469 -5.2557884e-07 -3.0461839e-05 3.047851e-05 -1.5934074e-06 -1972.0469 0 1157400 -1972.0469 -1972.0469 1.4575935e-08 -1.6014394e-08 1.1417594e-07 -5.4433746e-08 -1972.0469 0 1157410 -1972.0469 -1972.0469 -1.2377401e-08 -1.4642775e-07 -1.1793187e-07 2.2722742e-07 -1972.0469 0 Loop time of 2.85886 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 = -1972.01773066 -1972.04685727 -1972.04685727 Force two-norm initial, final = 9.74003 2.60038e-10 Force max component initial, final = 8.39164 1.97058e-10 Final line search alpha, max atom move = 1 1.97058e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1167 | 2.1167 | 2.1167 | 0.0 | 74.04 Neigh | 0.35666 | 0.35666 | 0.35666 | 0.0 | 12.48 Comm | 0.078734 | 0.078734 | 0.078734 | 0.0 | 2.75 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.03 Other | | 0.3057 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 174 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 : 1157410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157410 -1972.7181 -1972.7181 -3963.4027 3485.5391 -4701.7413 -10674.006 -1972.7181 0 1157500 -1972.7526 -1972.7526 403.02181 819.91273 -785.78964 1174.9423 -1972.7526 0 1157600 -1972.7534 -1972.7534 33.294147 91.372245 -18.104148 26.614344 -1972.7534 0 1157700 -1972.7534 -1972.7534 -44.607937 -10.573013 -57.67409 -65.576707 -1972.7534 0 1157800 -1972.7534 -1972.7534 24.377383 53.023572 -12.420422 32.528998 -1972.7534 0 1157900 -1972.7534 -1972.7534 0.27054792 0.29495767 0.0076676773 0.5090184 -1972.7534 0 1158000 -1972.7534 -1972.7534 -0.022053521 -0.045875071 -0.019160101 -0.0011253915 -1972.7534 0 1158100 -1972.7534 -1972.7534 -0.0057679933 -0.013359834 -0.0011390808 -0.0028050651 -1972.7534 0 1158200 -1972.7534 -1972.7534 -0.0015804774 -0.002698811 -0.00020989145 -0.0018327297 -1972.7534 0 1158300 -1972.7534 -1972.7534 0.00012750134 -0.0026971843 0.0039299379 -0.00085024962 -1972.7534 0 1158400 -1972.7534 -1972.7534 0.0029773848 -0.000387574 0.0060817483 0.0032379801 -1972.7534 0 1158500 -1972.7534 -1972.7534 0.00039901477 0.00043689528 0.00038566577 0.00037448327 -1972.7534 0 1158559 -1972.7534 -1972.7534 -3.8918998e-07 2.5803276e-07 -8.4183363e-07 -5.8376908e-07 -1972.7534 0 Loop time of 3.8263 on 1 procs for 1149 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 = -1972.71806795 -1972.75338323 -1972.75338323 Force two-norm initial, final = 10.9694 9.67098e-10 Force max component initial, final = 9.25438 7.29761e-10 Final line search alpha, max atom move = 1 7.29761e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.89 | 2.89 | 2.89 | 0.0 | 75.53 Neigh | 0.41308 | 0.41308 | 0.41308 | 0.0 | 10.80 Comm | 0.17896 | 0.17896 | 0.17896 | 0.0 | 4.68 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.03 Other | | 0.3428 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 1158559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158559 -1973.3955 -1973.3955 -3700.5612 4280.9687 -5429.6005 -9953.0517 -1973.3955 0 1158600 -1973.4255 -1973.4255 131.33969 257.0554 -248.99376 385.95743 -1973.4255 0 1158700 -1973.4275 -1973.4275 33.146877 145.82887 15.696728 -62.084971 -1973.4275 0 1158800 -1973.4276 -1973.4276 3.5472003 28.365517 1.730013 -19.453929 -1973.4276 0 1158900 -1973.4276 -1973.4276 -7.6507017 -12.47727 -0.59518356 -9.8796516 -1973.4276 0 1159000 -1973.4276 -1973.4276 -4.2986702 -5.1876741 -2.8411073 -4.867229 -1973.4276 0 1159100 -1973.4276 -1973.4276 -0.10629122 0.1032147 -0.17055329 -0.25153507 -1973.4276 0 1159200 -1973.4276 -1973.4276 0.040267649 0.065206044 -0.06610565 0.12170255 -1973.4276 0 1159300 -1973.4276 -1973.4276 0.00070803731 0.001457177 0.00059042765 7.6507239e-05 -1973.4276 0 1159400 -1973.4276 -1973.4276 2.6439699e-06 6.1567395e-06 6.8758427e-06 -5.1006724e-06 -1973.4276 0 1159421 -1973.4276 -1973.4276 2.3411307e-06 2.7927685e-06 2.8645216e-06 1.366102e-06 -1973.4276 0 Loop time of 2.99165 on 1 procs for 862 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 = -1973.39552309 -1973.42761391 -1973.42761391 Force two-norm initial, final = 10.8847 4.49989e-09 Force max component initial, final = 8.62721 2.48276e-09 Final line search alpha, max atom move = 1 2.48276e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2217 | 2.2217 | 2.2217 | 0.0 | 74.26 Neigh | 0.4362 | 0.4362 | 0.4362 | 0.0 | 14.58 Comm | 0.089101 | 0.089101 | 0.089101 | 0.0 | 2.98 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.03 Other | | 0.2435 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1159421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159421 -1973.9055 -1973.9055 -2728.2327 5090.2374 -5904.8447 -7370.0906 -1973.9055 0 1159500 -1973.9234 -1973.9234 -60.465902 -132.87374 -71.691603 23.167639 -1973.9234 0 1159600 -1973.9237 -1973.9237 23.050342 0.10833678 35.496483 33.546205 -1973.9237 0 1159700 -1973.9237 -1973.9237 1.4905445 5.4302913 -11.108447 10.14979 -1973.9237 0 1159800 -1973.9237 -1973.9237 -3.2396765 -3.4660012 -0.22795665 -6.0250716 -1973.9237 0 1159900 -1973.9237 -1973.9237 0.17524007 0.46143248 0.27838621 -0.21409847 -1973.9237 0 1160000 -1973.9237 -1973.9237 0.028718709 -0.028887147 -0.10173873 0.21678201 -1973.9237 0 1160100 -1973.9237 -1973.9237 -0.059658463 -0.080343338 0.051201959 -0.14983401 -1973.9237 0 1160179 -1973.9237 -1973.9237 0.030213608 -0.18416141 0.16533353 0.1094687 -1973.9237 0 Loop time of 2.59432 on 1 procs for 758 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 = -1973.90546947 -1973.92374191 -1973.92374191 Force two-norm initial, final = 9.53729 0.000240321 Force max component initial, final = 6.38693 0.000159529 Final line search alpha, max atom move = 1 0.000159529 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9345 | 1.9345 | 1.9345 | 0.0 | 74.57 Neigh | 0.28753 | 0.28753 | 0.28753 | 0.0 | 11.08 Comm | 0.15639 | 0.15639 | 0.15639 | 0.0 | 6.03 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.03 Other | | 0.2149 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1160179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160179 -1974.0631 -1974.0631 -770.15613 5838.6173 -5965.014 -2184.0717 -1974.0631 0 1160200 -1974.0657 -1974.0657 -110.84557 65.056711 116.73594 -514.32935 -1974.0657 0 1160300 -1974.0659 -1974.0659 8.2360484 14.73479 5.5973082 4.3760475 -1974.0659 0 1160400 -1974.0659 -1974.0659 2.0383999 -1.3548304 6.8511836 0.6188465 -1974.0659 0 1160500 -1974.0659 -1974.0659 0.10082216 -3.113784 3.785546 -0.36929552 -1974.0659 0 1160600 -1974.0659 -1974.0659 0.20776873 0.39089417 0.10182759 0.13058443 -1974.0659 0 1160700 -1974.0659 -1974.0659 0.0061914985 -0.00025947857 0.0086713428 0.010162631 -1974.0659 0 1160800 -1974.0659 -1974.0659 0.00074196012 0.00035728018 0.00091176557 0.00095683462 -1974.0659 0 1160900 -1974.0659 -1974.0659 -2.4268186e-05 -1.1289551e-05 -1.0860363e-05 -5.0654646e-05 -1974.0659 0 1160973 -1974.0659 -1974.0659 -1.3513829e-07 6.318051e-08 3.3046575e-08 -5.0164194e-07 -1974.0659 0 Loop time of 2.4956 on 1 procs for 794 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 = -1974.06306795 -1974.06586398 -1974.06586398 Force two-norm initial, final = 7.50263 4.45982e-10 Force max component initial, final = 5.16848 4.34663e-10 Final line search alpha, max atom move = 1 4.34663e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8869 | 1.8869 | 1.8869 | 0.0 | 75.61 Neigh | 0.18004 | 0.18004 | 0.18004 | 0.0 | 7.21 Comm | 0.11748 | 0.11748 | 0.11748 | 0.0 | 4.71 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.03 Other | | 0.3102 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1160973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160973 -1973.6964 -1973.6964 2119.4752 6252.669 -5486.0014 5591.758 -1973.6964 0 1161000 -1973.7059 -1973.7059 49.162083 26.456564 41.18385 79.845836 -1973.7059 0 1161100 -1973.7067 -1973.7067 3.7382519 -7.2474935 76.096677 -57.634428 -1973.7067 0 1161200 -1973.7067 -1973.7067 -5.9852523 -4.9983113 -6.6062478 -6.3511979 -1973.7067 0 1161300 -1973.7067 -1973.7067 -0.1139874 -0.69991208 -1.4299107 1.7878605 -1973.7067 0 1161400 -1973.7067 -1973.7067 -0.37352454 -0.90937526 -0.028750835 -0.18244754 -1973.7067 0 1161500 -1973.7067 -1973.7067 -0.033410821 -0.11115228 0.12498193 -0.11406211 -1973.7067 0 1161600 -1973.7067 -1973.7067 -0.0021356152 -0.0024049592 0.0027267138 -0.0067286001 -1973.7067 0 1161694 -1973.7067 -1973.7067 8.1916637e-08 7.4969938e-07 1.0221301e-06 -1.5260796e-06 -1973.7067 0 Loop time of 2.42615 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 = -1973.69635509 -1973.70674282 -1973.70674282 Force two-norm initial, final = 8.83474 4.1521e-09 Force max component initial, final = 5.41748 1.32219e-09 Final line search alpha, max atom move = 1 1.32219e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8946 | 1.8946 | 1.8946 | 0.0 | 78.09 Neigh | 0.19624 | 0.19624 | 0.19624 | 0.0 | 8.09 Comm | 0.088959 | 0.088959 | 0.088959 | 0.0 | 3.67 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.016881 | 0.016881 | 0.016881 | 0.0 | 0.70 Other | | 0.2293 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1161694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161694 -1972.7491 -1972.7491 5405.4903 6002.2604 -4542.0223 14756.233 -1972.7491 0 1161700 -1972.7912 -1972.7912 745.95462 4433.1268 -1858.5611 -336.70183 -1972.7912 0 1161800 -1972.8105 -1972.8105 129.78671 155.85965 220.05926 13.441231 -1972.8105 0 1161900 -1972.8106 -1972.8106 -7.3133701 -16.7503 35.352828 -40.542638 -1972.8106 0 1162000 -1972.8106 -1972.8106 -0.46308797 0.34638426 -1.0219139 -0.71373424 -1972.8106 0 1162073 -1972.8106 -1972.8106 -0.010085571 0.056040494 -0.0028771759 -0.08342003 -1972.8106 0 Loop time of 1.45439 on 1 procs for 379 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 = -1972.7491216 -1972.81057568 -1972.81057568 Force two-norm initial, final = 14.9761 0.000113824 Force max component initial, final = 12.7867 7.22792e-05 Final line search alpha, max atom move = 1 7.22792e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91239 | 0.91239 | 0.91239 | 0.0 | 62.73 Neigh | 0.38277 | 0.38277 | 0.38277 | 0.0 | 26.32 Comm | 0.057089 | 0.057089 | 0.057089 | 0.0 | 3.93 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.03 Other | | 0.1016 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 137 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 : 1162073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162073 -1971.3421 -1971.3421 8394.7098 5162.0402 -3297.5382 23319.627 -1971.3421 0 1162100 -1971.4716 -1971.4716 -381.19776 -1040.0588 -127.85984 24.325395 -1971.4716 0 1162200 -1971.4829 -1971.4829 -538.45152 -259.37521 -774.84492 -581.13443 -1971.4829 0 1162300 -1971.4832 -1971.4832 -36.476669 -7.1381099 -15.853327 -86.438569 -1971.4832 0 1162400 -1971.4832 -1971.4832 -105.89722 -146.37049 -111.87585 -59.445324 -1971.4832 0 1162500 -1971.4832 -1971.4832 3.6754919 -0.70296269 11.119347 0.61009161 -1971.4832 0 1162600 -1971.4832 -1971.4832 -0.31149846 -1.0797223 1.1666346 -1.0214077 -1971.4832 0 1162700 -1971.4832 -1971.4832 -0.21351282 -0.607672 -0.30510033 0.27223387 -1971.4832 0 1162800 -1971.4832 -1971.4832 -0.7828566 -0.15241311 -1.3376135 -0.85854324 -1971.4832 0 1162900 -1971.4832 -1971.4832 -0.0063898988 -0.012149226 -0.0023799705 -0.0046405004 -1971.4832 0 1162961 -1971.4832 -1971.4832 -0.0060412139 -0.0070773287 -0.0081157838 -0.002930529 -1971.4832 0 Loop time of 3.07274 on 1 procs for 888 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 = -1971.34209088 -1971.48322467 -1971.48322467 Force two-norm initial, final = 21.9283 9.69103e-06 Force max component initial, final = 20.2129 7.03849e-06 Final line search alpha, max atom move = 1 7.03849e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2207 | 2.2207 | 2.2207 | 0.0 | 72.27 Neigh | 0.52645 | 0.52645 | 0.52645 | 0.0 | 17.13 Comm | 0.087236 | 0.087236 | 0.087236 | 0.0 | 2.84 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.03 Other | | 0.2372 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 236 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 : 1162961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162961 -1969.7018 -1969.7018 10246.768 3752.3241 -2150.8523 29138.833 -1969.7018 0 1163000 -1969.9001 -1969.9001 -5682.5288 -5727.5548 -5017.7373 -6302.2942 -1969.9001 0 1163100 -1969.9095 -1969.9095 -17.682655 -56.392655 -39.565461 42.91015 -1969.9095 0 1163200 -1969.9096 -1969.9096 154.81241 170.36119 51.378595 242.69743 -1969.9096 0 1163300 -1969.9096 -1969.9096 -16.016493 -35.108981 -18.459504 5.5190052 -1969.9096 0 1163400 -1969.9096 -1969.9096 0.11597949 -0.12919005 -0.075360977 0.55248948 -1969.9096 0 1163500 -1969.9096 -1969.9096 0.0079995119 0.027929982 0.016499531 -0.020430978 -1969.9096 0 1163531 -1969.9096 -1969.9096 -0.00041187112 -0.00097144731 -0.00012959295 -0.00013457311 -1969.9096 0 Loop time of 2.22133 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 = -1969.70183934 -1969.90961979 -1969.90961979 Force two-norm initial, final = 26.8206 3.25326e-06 Force max component initial, final = 25.2681 8.42945e-07 Final line search alpha, max atom move = 1 8.42945e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4136 | 1.4136 | 1.4136 | 0.0 | 63.64 Neigh | 0.43185 | 0.43185 | 0.43185 | 0.0 | 19.44 Comm | 0.097309 | 0.097309 | 0.097309 | 0.0 | 4.38 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.03 Other | | 0.2778 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 240 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 : 1163531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163531 -1968.0311 -1968.0311 10851.019 2327.9621 -1282.7939 31507.889 -1968.0311 0 1163600 -1968.2636 -1968.2636 -2179.9835 -2474.0615 -2030.2603 -2035.6286 -1968.2636 0 1163700 -1968.267 -1968.267 -6.2132276 -6.8501934 -12.868589 1.0790992 -1968.267 0 1163800 -1968.267 -1968.267 -3.2339028 -47.621615 19.305642 18.614265 -1968.267 0 1163900 -1968.267 -1968.267 11.583842 8.6884917 -3.6933023 29.756335 -1968.267 0 1164000 -1968.267 -1968.267 0.76022884 0.23423557 0.48564199 1.560809 -1968.267 0 1164016 -1968.267 -1968.267 -0.2828586 -0.03409671 -0.4810821 -0.33339698 -1968.267 0 Loop time of 1.85128 on 1 procs for 485 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.03106709 -1968.26703685 -1968.26703685 Force two-norm initial, final = 28.7959 0.000575892 Force max component initial, final = 27.3377 0.000417658 Final line search alpha, max atom move = 1 0.000417658 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 61.69 Neigh | 0.46964 | 0.46964 | 0.46964 | 0.0 | 25.37 Comm | 0.052299 | 0.052299 | 0.052299 | 0.0 | 2.83 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.03 Other | | 0.1865 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1164016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164016 -1966.4535 -1966.4535 10496.086 804.50751 -674.938 31358.689 -1966.4535 0 1164100 -1966.6805 -1966.6805 -76.208055 -169.53679 -221.50678 162.41941 -1966.6805 0 1164200 -1966.6823 -1966.6823 -28.017161 33.182809 -19.697818 -97.536473 -1966.6823 0 1164300 -1966.6824 -1966.6824 -9.5805283 56.094951 -31.319482 -53.517054 -1966.6824 0 1164400 -1966.6824 -1966.6824 -17.050128 -8.3637277 -14.080159 -28.706498 -1966.6824 0 1164500 -1966.6824 -1966.6824 6.1448497 9.2939532 8.3172844 0.82331142 -1966.6824 0 1164600 -1966.6824 -1966.6824 0.0050343055 -0.032014405 0.029074579 0.018042742 -1966.6824 0 1164700 -1966.6824 -1966.6824 0.0005253844 -0.00081090258 0.005509363 -0.0031223072 -1966.6824 0 1164729 -1966.6824 -1966.6824 -9.9552399e-05 0.0021568645 -0.0061083798 0.0036528581 -1966.6824 0 Loop time of 2.75387 on 1 procs for 713 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 = -1966.45345983 -1966.68240611 -1966.68240611 Force two-norm initial, final = 28.5582 6.71542e-06 Force max component initial, final = 27.2251 5.30623e-06 Final line search alpha, max atom move = 1 5.30623e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7775 | 1.7775 | 1.7775 | 0.0 | 64.55 Neigh | 0.62512 | 0.62512 | 0.62512 | 0.0 | 22.70 Comm | 0.092615 | 0.092615 | 0.092615 | 0.0 | 3.36 Output | 0.012413 | 0.012413 | 0.012413 | 0.0 | 0.45 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.03 Other | | 0.2454 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 274 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 : 1164729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164729 -1965.028 -1965.028 9738.3441 2.0183617 -295.76745 29508.781 -1965.028 0 1164800 -1965.2248 -1965.2248 -292.97259 434.1843 -139.43008 -1173.672 -1965.2248 0 1164900 -1965.2284 -1965.2284 -0.88075112 24.25771 -21.760495 -5.1394691 -1965.2284 0 1165000 -1965.2285 -1965.2285 -3.1865023 -44.266845 25.37812 9.3292176 -1965.2285 0 1165100 -1965.2285 -1965.2285 11.058185 44.84861 -14.702325 3.0282712 -1965.2285 0 1165200 -1965.2285 -1965.2285 -1.9370764 -2.9499343 2.403548 -5.2648431 -1965.2285 0 1165300 -1965.2285 -1965.2285 0.70257003 1.087709 2.5894182 -1.5694171 -1965.2285 0 1165400 -1965.2285 -1965.2285 -0.0011652951 -0.0037802615 0.0080617656 -0.0077773894 -1965.2285 0 1165500 -1965.2285 -1965.2285 3.0110746e-07 -7.3771907e-06 3.3635563e-06 4.9169568e-06 -1965.2285 0 1165589 -1965.2285 -1965.2285 -3.4183326e-08 1.3802428e-06 -5.4563457e-07 -9.3715817e-07 -1965.2285 0 Loop time of 3.11499 on 1 procs for 860 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 = -1965.02803524 -1965.22849124 -1965.22849124 Force two-norm initial, final = 26.8409 1.5315e-09 Force max component initial, final = 25.6351 1.1999e-09 Final line search alpha, max atom move = 1 1.1999e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0664 | 2.0664 | 2.0664 | 0.0 | 66.34 Neigh | 0.61004 | 0.61004 | 0.61004 | 0.0 | 19.58 Comm | 0.13763 | 0.13763 | 0.13763 | 0.0 | 4.42 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.03 Other | | 0.2998 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 287 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165589 -1963.7746 -1963.7746 8728.5386 -538.62149 -79.944246 26804.182 -1963.7746 0 1165600 -1963.9076 -1963.9076 -488.92975 -136.00396 -324.3662 -1006.4191 -1963.9076 0 1165700 -1963.9389 -1963.9389 636.41103 801.90138 994.23175 113.09997 -1963.9389 0 1165800 -1963.9392 -1963.9392 0.99891676 -30.940049 -48.508512 82.445312 -1963.9392 0 1165900 -1963.9392 -1963.9392 19.930867 52.913685 -11.972428 18.851344 -1963.9392 0 1166000 -1963.9392 -1963.9392 0.73891261 0.93743954 2.853894 -1.5745957 -1963.9392 0 1166100 -1963.9392 -1963.9392 0.53750954 0.7098731 0.92111505 -0.018459515 -1963.9392 0 1166200 -1963.9392 -1963.9392 -0.0010222095 0.074951507 0.042223672 -0.12024181 -1963.9392 0 1166224 -1963.9392 -1963.9392 -0.15416012 -0.018212717 -0.11643617 -0.32783147 -1963.9392 0 Loop time of 1.84577 on 1 procs for 635 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 = -1963.7746215 -1963.93920002 -1963.93920002 Force two-norm initial, final = 24.3598 0.000322595 Force max component initial, final = 23.2996 0.000284962 Final line search alpha, max atom move = 1 0.000284962 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1942 | 1.1942 | 1.1942 | 0.0 | 64.70 Neigh | 0.41199 | 0.41199 | 0.41199 | 0.0 | 22.32 Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 5.51 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.04 Other | | 0.1371 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 269 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 : 1166224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166224 -1964.0852 -1964.0852 -887.56877 -207.53249 319.60719 -2774.781 -1964.0852 0 1166300 -1964.0872 -1964.0872 13.26205 -16.748107 65.733357 -9.1990985 -1964.0872 0 1166400 -1964.0873 -1964.0873 -4.9940449 -25.329013 21.688698 -11.341819 -1964.0873 0 1166500 -1964.0873 -1964.0873 3.3944416 4.0398858 4.7147032 1.4287357 -1964.0873 0 1166600 -1964.0873 -1964.0873 -0.055053417 -0.029465783 -0.18237884 0.046684371 -1964.0873 0 1166700 -1964.0873 -1964.0873 -0.013052952 -0.0023773771 -0.0041814958 -0.032599982 -1964.0873 0 1166800 -1964.0873 -1964.0873 -0.0066230287 -0.0051999299 -0.01296402 -0.0017051364 -1964.0873 0 1166900 -1964.0873 -1964.0873 -0.00073094706 0.0010096856 0.00053651196 -0.0037390388 -1964.0873 0 1167000 -1964.0873 -1964.0873 -3.8072639e-05 -2.3418803e-05 -5.1883735e-05 -3.8915379e-05 -1964.0873 0 1167100 -1964.0873 -1964.0873 -1.2186282e-07 -9.3407697e-08 -1.9453241e-07 -7.7648337e-08 -1964.0873 0 1167119 -1964.0873 -1964.0873 -3.7193334e-08 -6.5141398e-08 -9.1121818e-08 4.4683215e-08 -1964.0873 0 Loop time of 2.6552 on 1 procs for 895 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 = -1964.08521485 -1964.08727654 -1964.08727654 Force two-norm initial, final = 2.54174 2.0389e-10 Force max component initial, final = 2.41336 7.92473e-11 Final line search alpha, max atom move = 1 7.92473e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0032 | 2.0032 | 2.0032 | 0.0 | 75.44 Neigh | 0.29975 | 0.29975 | 0.29975 | 0.0 | 11.29 Comm | 0.086199 | 0.086199 | 0.086199 | 0.0 | 3.25 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.04 Other | | 0.2649 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 114 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 : 1167119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167119 -1962.8476 -1962.8476 7539.6303 -924.84082 46.900302 23496.831 -1962.8476 0 1167200 -1962.9732 -1962.9732 95.572253 460.77927 -146.53854 -27.523973 -1962.9732 0 1167300 -1962.974 -1962.974 -45.296289 -39.911876 -16.485706 -79.491285 -1962.974 0 1167400 -1962.9741 -1962.9741 5.0824749 16.408903 7.1344271 -8.2959059 -1962.9741 0 1167500 -1962.9741 -1962.9741 -0.2901304 5.9942625 -10.205027 3.3403737 -1962.9741 0 1167600 -1962.9741 -1962.9741 0.41386238 0.67396999 -0.03395132 0.60156846 -1962.9741 0 1167700 -1962.9741 -1962.9741 0.058631384 0.044069298 0.059465178 0.072359676 -1962.9741 0 1167800 -1962.9741 -1962.9741 0.062261744 0.041329676 0.069756572 0.075698984 -1962.9741 0 1167900 -1962.9741 -1962.9741 4.8486661e-05 9.190856e-05 -0.00036045168 0.00041400311 -1962.9741 0 1167934 -1962.9741 -1962.9741 -0.00050940862 -0.00048074082 -0.00038743622 -0.00066004884 -1962.9741 0 Loop time of 2.27239 on 1 procs for 815 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 = -1962.84755725 -1962.97407602 -1962.97407602 Force two-norm initial, final = 21.3491 1.05901e-06 Force max component initial, final = 20.435 5.74032e-07 Final line search alpha, max atom move = 1 5.74032e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.606 | 1.606 | 1.606 | 0.0 | 70.67 Neigh | 0.41926 | 0.41926 | 0.41926 | 0.0 | 18.45 Comm | 0.080439 | 0.080439 | 0.080439 | 0.0 | 3.54 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.04 Other | | 0.1656 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1167934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167934 -1961.9399 -1961.9399 6339.1592 -1135.5271 128.55777 20024.447 -1961.9399 0 1168000 -1962.0293 -1962.0293 41.427253 48.337282 -109.43563 185.3801 -1962.0293 0 1168100 -1962.0328 -1962.0328 -30.00474 -100.39353 41.150455 -30.771146 -1962.0328 0 1168200 -1962.0329 -1962.0329 -18.783279 -21.4789 -35.28573 0.41479349 -1962.0329 0 1168300 -1962.0329 -1962.0329 -0.19517774 -3.5056777 0.25111602 2.6690285 -1962.0329 0 1168400 -1962.0329 -1962.0329 -1.4495088 -2.3546516 -0.51355483 -1.4803199 -1962.0329 0 1168500 -1962.0329 -1962.0329 -0.33055052 0.28798181 -0.48960606 -0.79002732 -1962.0329 0 1168600 -1962.0329 -1962.0329 -1.3958278e-05 -0.0023899227 0.00028840933 0.0020596385 -1962.0329 0 1168700 -1962.0329 -1962.0329 8.2281486e-05 3.8369654e-05 0.00012248014 8.5994666e-05 -1962.0329 0 1168719 -1962.0329 -1962.0329 -7.3022009e-06 -7.3777501e-06 -7.7817673e-06 -6.7470854e-06 -1962.0329 0 Loop time of 2.77025 on 1 procs for 785 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 = -1961.93992612 -1962.03289569 -1962.03289569 Force two-norm initial, final = 18.2031 1.12772e-08 Force max component initial, final = 17.4239 6.77384e-09 Final line search alpha, max atom move = 1 6.77384e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9238 | 1.9238 | 1.9238 | 0.0 | 69.44 Neigh | 0.44313 | 0.44313 | 0.44313 | 0.0 | 16.00 Comm | 0.10687 | 0.10687 | 0.10687 | 0.0 | 3.86 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.03 Other | | 0.2955 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 210 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 : 1168719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168719 -1961.1932 -1961.1932 5134.0861 -1219.5788 61.56777 16560.269 -1961.1932 0 1168800 -1961.2569 -1961.2569 53.87924 -23.739344 26.581191 158.79587 -1961.2569 0 1168900 -1961.2576 -1961.2576 -7.9628341 16.273698 -25.092535 -15.069665 -1961.2576 0 1169000 -1961.2576 -1961.2576 0.26911353 4.624987 -7.2705341 3.4528878 -1961.2576 0 1169100 -1961.2576 -1961.2576 2.1510299 8.5527784 -0.65707129 -1.4426174 -1961.2576 0 1169200 -1961.2576 -1961.2576 0.28005723 2.1746623 0.73512705 -2.0696177 -1961.2576 0 1169300 -1961.2576 -1961.2576 0.10995947 -0.14769032 0.29886579 0.17870293 -1961.2576 0 1169400 -1961.2576 -1961.2576 0.0039512408 0.030670068 0.017625663 -0.036442008 -1961.2576 0 1169500 -1961.2576 -1961.2576 2.0372498e-07 4.1490926e-06 5.5532608e-06 -9.0911784e-06 -1961.2576 0 1169600 -1961.2576 -1961.2576 -9.2725303e-08 -4.3760535e-08 -4.2705304e-07 1.9263767e-07 -1961.2576 0 1169663 -1961.2576 -1961.2576 -1.7981383e-08 -4.6178045e-08 2.6163926e-09 -1.0382495e-08 -1961.2576 0 Loop time of 3.2481 on 1 procs for 944 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 = -1961.19315871 -1961.25763931 -1961.25763931 Force two-norm initial, final = 15.0651 9.71421e-11 Force max component initial, final = 14.416 4.02155e-11 Final line search alpha, max atom move = 1 4.02155e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4199 | 2.4199 | 2.4199 | 0.0 | 74.50 Neigh | 0.34476 | 0.34476 | 0.34476 | 0.0 | 10.61 Comm | 0.17919 | 0.17919 | 0.17919 | 0.0 | 5.52 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.03 Other | | 0.3029 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 1169663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169663 -1960.599 -1960.599 4072.3064 -1078.7901 74.294989 13221.414 -1960.599 0 1169700 -1960.6375 -1960.6375 859.38729 1318.9928 39.710464 1219.4586 -1960.6375 0 1169800 -1960.6406 -1960.6406 -9.0607147 -40.140407 5.8020044 7.1562582 -1960.6406 0 1169900 -1960.6406 -1960.6406 -19.804037 -58.418356 -12.795568 11.801812 -1960.6406 0 1170000 -1960.6406 -1960.6406 1.0555158 1.9267817 -0.22146772 1.4612335 -1960.6406 0 1170100 -1960.6406 -1960.6406 0.16544591 0.94026816 0.32129999 -0.76523041 -1960.6406 0 1170200 -1960.6406 -1960.6406 -0.11833843 0.32227898 0.13128127 -0.80857553 -1960.6406 0 1170300 -1960.6406 -1960.6406 0.03524666 0.095644057 -0.0089429223 0.019038847 -1960.6406 0 1170400 -1960.6406 -1960.6406 -0.0033384571 -0.0015060205 -0.006568588 -0.0019407627 -1960.6406 0 1170500 -1960.6406 -1960.6406 0.00013676841 0.00012065185 0.0003329751 -4.332172e-05 -1960.6406 0 1170600 -1960.6406 -1960.6406 -4.7303182e-08 1.2048488e-06 -1.285092e-06 -6.1666327e-08 -1960.6406 0 1170700 -1960.6406 -1960.6406 5.0163539e-09 3.2820307e-08 -1.1971164e-08 -5.8000816e-09 -1960.6406 0 1170744 -1960.6406 -1960.6406 1.5461218e-08 -1.4453862e-08 7.0349516e-09 5.3802563e-08 -1960.6406 0 Loop time of 3.47992 on 1 procs for 1081 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 = -1960.59897041 -1960.64057903 -1960.64057903 Force two-norm initial, final = 12.0309 5.21874e-11 Force max component initial, final = 11.5138 4.68538e-11 Final line search alpha, max atom move = 1 4.68538e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.738 | 2.738 | 2.738 | 0.0 | 78.68 Neigh | 0.27594 | 0.27594 | 0.27594 | 0.0 | 7.93 Comm | 0.12996 | 0.12996 | 0.12996 | 0.0 | 3.73 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.03 Other | | 0.3345 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59863 ave 59863 max 59863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59863 Ave neighs/atom = 516.06 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 : 1170744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170744 -1960.1496 -1960.1496 3048.7143 -902.74442 94.521309 9954.3659 -1960.1496 0 1170800 -1960.1731 -1960.1731 108.3061 -12.359011 160.39896 176.87835 -1960.1731 0 1170900 -1960.1737 -1960.1737 -92.227644 -129.31598 -60.187219 -87.179735 -1960.1737 0 1171000 -1960.1737 -1960.1737 11.128043 9.0641578 20.457745 3.8622245 -1960.1737 0 1171100 -1960.1737 -1960.1737 -0.22091053 0.5379218 -0.057577044 -1.1430764 -1960.1737 0 1171200 -1960.1737 -1960.1737 0.02650086 0.059804188 0.012056796 0.0076415951 -1960.1737 0 1171300 -1960.1737 -1960.1737 -3.6697632e-05 -0.00016823995 -0.00071814918 0.00077629623 -1960.1737 0 1171400 -1960.1737 -1960.1737 2.2997613e-07 1.890389e-06 1.6145484e-06 -2.815009e-06 -1960.1737 0 1171500 -1960.1737 -1960.1737 2.9710741e-08 -4.5205573e-08 1.3254456e-08 1.2108334e-07 -1960.1737 0 1171600 -1960.1737 -1960.1737 1.0339042e-08 6.2797212e-08 -1.3777914e-08 -1.8002171e-08 -1960.1737 0 1171668 -1960.1737 -1960.1737 -1.76524e-08 8.8103549e-09 7.4041059e-08 -1.3580861e-07 -1960.1737 0 Loop time of 3.02183 on 1 procs for 924 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 = -1960.14964503 -1960.17373024 -1960.17373024 Force two-norm initial, final = 9.06546 1.36215e-10 Force max component initial, final = 8.67134 1.18305e-10 Final line search alpha, max atom move = 1 1.18305e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3684 | 2.3684 | 2.3684 | 0.0 | 78.38 Neigh | 0.28492 | 0.28492 | 0.28492 | 0.0 | 9.43 Comm | 0.082222 | 0.082222 | 0.082222 | 0.0 | 2.72 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.03 Other | | 0.2851 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 133 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 : 1171668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171668 -1959.8387 -1959.8387 2096.245 -644.46212 34.555338 6898.6418 -1959.8387 0 1171700 -1959.8494 -1959.8494 -197.26905 189.21634 -1453.0546 672.03116 -1959.8494 0 1171800 -1959.8504 -1959.8504 -15.582305 -27.110709 -6.4173763 -13.218831 -1959.8504 0 1171900 -1959.8504 -1959.8504 -2.9009239 -12.837522 2.2789392 1.8558114 -1959.8504 0 1172000 -1959.8504 -1959.8504 0.90104421 0.86401348 -0.05820347 1.8973226 -1959.8504 0 1172100 -1959.8504 -1959.8504 0.62603427 0.62465856 0.01180277 1.2416415 -1959.8504 0 1172200 -1959.8504 -1959.8504 0.07269033 0.084503801 0.057716359 0.075850831 -1959.8504 0 1172300 -1959.8504 -1959.8504 0.15766449 0.073605215 0.27571758 0.12367069 -1959.8504 0 1172400 -1959.8504 -1959.8504 -0.014907565 -0.0089905672 0.010956215 -0.046688342 -1959.8504 0 1172500 -1959.8504 -1959.8504 0.0012452718 0.0023392979 0.00056377462 0.00083274277 -1959.8504 0 1172600 -1959.8504 -1959.8504 -6.2544989e-07 1.5800176e-06 -3.5196109e-06 6.3243571e-08 -1959.8504 0 1172700 -1959.8504 -1959.8504 1.5705693e-07 -1.6097252e-07 3.7089963e-07 2.6124368e-07 -1959.8504 0 1172719 -1959.8504 -1959.8504 1.1273783e-07 1.0188558e-07 1.5986794e-08 2.2034112e-07 -1959.8504 0 Loop time of 3.44955 on 1 procs for 1051 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 = -1959.83871367 -1959.85038006 -1959.85038006 Force two-norm initial, final = 6.28049 2.49277e-10 Force max component initial, final = 6.01088 1.91987e-10 Final line search alpha, max atom move = 1 1.91987e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7001 | 2.7001 | 2.7001 | 0.0 | 78.27 Neigh | 0.30607 | 0.30607 | 0.30607 | 0.0 | 8.87 Comm | 0.12537 | 0.12537 | 0.12537 | 0.0 | 3.63 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.03 Other | | 0.3165 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 138 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 : 1172719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172719 -1959.662 -1959.662 1224.558 -373.6727 117.69014 3929.6567 -1959.662 0 1172800 -1959.6657 -1959.6657 -33.187446 -42.925427 -43.937554 -12.699358 -1959.6657 0 1172900 -1959.6658 -1959.6658 0.84813565 -7.9375121 6.9496362 3.5322828 -1959.6658 0 1173000 -1959.6658 -1959.6658 3.7563554 8.3214427 -2.3860734 5.3336969 -1959.6658 0 1173100 -1959.6658 -1959.6658 0.0045322162 0.014568649 -0.0034780575 0.0025060569 -1959.6658 0 1173200 -1959.6658 -1959.6658 0.0001537935 0.00019792851 -2.652678e-05 0.00028997876 -1959.6658 0 1173300 -1959.6658 -1959.6658 6.6932822e-07 8.4776323e-07 5.2974428e-07 6.3047714e-07 -1959.6658 0 1173400 -1959.6658 -1959.6658 1.0195154e-07 1.1413437e-07 1.0032346e-07 9.1396798e-08 -1959.6658 0 1173423 -1959.6658 -1959.6658 3.3472617e-08 4.5459647e-08 -5.5738358e-08 1.1069656e-07 -1959.6658 0 Loop time of 2.56588 on 1 procs for 704 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.66195371 -1959.66578967 -1959.66578967 Force two-norm initial, final = 3.57826 1.19836e-10 Force max component initial, final = 3.42453 9.64677e-11 Final line search alpha, max atom move = 1 9.64677e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9553 | 1.9553 | 1.9553 | 0.0 | 76.20 Neigh | 0.28874 | 0.28874 | 0.28874 | 0.0 | 11.25 Comm | 0.099433 | 0.099433 | 0.099433 | 0.0 | 3.88 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.03 Other | | 0.2214 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 1173423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173423 -1959.6173 -1959.6173 387.12974 80.619179 3.7842361 1076.9858 -1959.6173 0 1173500 -1959.6176 -1959.6176 15.534554 52.667014 -25.481523 19.41817 -1959.6176 0 1173600 -1959.6176 -1959.6176 -0.87031088 -1.6943962 -0.75590842 -0.16062806 -1959.6176 0 1173700 -1959.6176 -1959.6176 -2.4593668 -5.7287024 -0.80672433 -0.84267354 -1959.6176 0 1173800 -1959.6176 -1959.6176 1.1585908 1.6796314 1.0629233 0.73321777 -1959.6176 0 1173900 -1959.6176 -1959.6176 -0.20604645 -0.38181653 -0.21363599 -0.022686838 -1959.6176 0 1174000 -1959.6176 -1959.6176 -0.00098405728 0.00017172813 -0.0030641566 -5.97434e-05 -1959.6176 0 1174033 -1959.6176 -1959.6176 0.00086291142 0.0027458526 0.0022534897 -0.002410608 -1959.6176 0 Loop time of 2.18951 on 1 procs for 610 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 = -1959.61734905 -1959.61763041 -1959.61763041 Force two-norm initial, final = 0.976239 3.75275e-06 Force max component initial, final = 0.938639 2.39319e-06 Final line search alpha, max atom move = 1 2.39319e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6581 | 1.6581 | 1.6581 | 0.0 | 75.73 Neigh | 0.22925 | 0.22925 | 0.22925 | 0.0 | 10.47 Comm | 0.1209 | 0.1209 | 0.1209 | 0.0 | 5.52 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.03 Other | | 0.1804 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1174033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174033 -1959.7036 -1959.7036 -495.56623 194.06579 25.59513 -1706.3596 -1959.7036 0 1174100 -1959.7043 -1959.7043 21.575393 -0.060555861 119.78453 -54.997798 -1959.7043 0 1174200 -1959.7044 -1959.7044 -6.9896622 -5.3516998 1.1414724 -16.758759 -1959.7044 0 1174300 -1959.7044 -1959.7044 1.0825917 3.9953944 -0.33351863 -0.4141007 -1959.7044 0 1174400 -1959.7044 -1959.7044 0.0035451493 -0.010079299 0.18177327 -0.16105852 -1959.7044 0 1174500 -1959.7044 -1959.7044 -0.0097471434 -0.014287304 -0.022335716 0.0073815894 -1959.7044 0 1174600 -1959.7044 -1959.7044 -0.0023629069 -0.023779377 -0.0031003326 0.019790989 -1959.7044 0 1174700 -1959.7044 -1959.7044 -0.00015766131 -0.00012720526 -0.00015120787 -0.0001945708 -1959.7044 0 1174800 -1959.7044 -1959.7044 -9.7352207e-07 -7.1442108e-07 -1.1956346e-06 -1.0105105e-06 -1959.7044 0 1174828 -1959.7044 -1959.7044 -1.790114e-07 -3.2139047e-07 -4.1826181e-08 -1.7381756e-07 -1959.7044 0 Loop time of 1.93045 on 1 procs for 795 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.70356807 -1959.704363 -1959.704363 Force two-norm initial, final = 1.56085 3.3003e-10 Force max component initial, final = 1.48721 2.80101e-10 Final line search alpha, max atom move = 1 2.80101e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4548 | 1.4548 | 1.4548 | 0.0 | 75.36 Neigh | 0.21594 | 0.21594 | 0.21594 | 0.0 | 11.19 Comm | 0.078812 | 0.078812 | 0.078812 | 0.0 | 4.08 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.05 Other | | 0.1797 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1174828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174828 -1959.9215 -1959.9215 -1396.4683 399.09493 -53.327717 -4535.1722 -1959.9215 0 1174900 -1959.9268 -1959.9268 23.306953 5.894095 37.942505 26.084258 -1959.9268 0 1175000 -1959.9269 -1959.9269 -1.2249778 -6.2708123 0.52472546 2.0711534 -1959.9269 0 1175100 -1959.9269 -1959.9269 -0.12429964 -7.8565387 7.1671837 0.3164561 -1959.9269 0 1175200 -1959.9269 -1959.9269 -0.32749634 -1.2894587 -0.16956255 0.47653225 -1959.9269 0 1175300 -1959.9269 -1959.9269 -0.22764541 0.13586799 0.64513128 -1.4639355 -1959.9269 0 1175400 -1959.9269 -1959.9269 0.25752447 0.43641721 0.24817577 0.087980418 -1959.9269 0 1175500 -1959.9269 -1959.9269 -0.11800957 0.041526698 -0.32952993 -0.066025474 -1959.9269 0 1175600 -1959.9269 -1959.9269 0.0032417529 0.0035776404 0.00041248348 0.0057351347 -1959.9269 0 1175700 -1959.9269 -1959.9269 1.3022113e-05 4.0579817e-05 3.5176233e-05 -3.6689711e-05 -1959.9269 0 1175800 -1959.9269 -1959.9269 2.0505596e-06 1.7348737e-07 2.9496315e-06 3.0285599e-06 -1959.9269 0 1175876 -1959.9269 -1959.9269 -2.2686729e-09 7.1948838e-08 3.9855364e-08 -1.1861022e-07 -1959.9269 0 Loop time of 3.38091 on 1 procs for 1048 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 = -1959.92150658 -1959.92690267 -1959.92690267 Force two-norm initial, final = 4.12547 1.4191e-10 Force max component initial, final = 3.95255 1.03372e-10 Final line search alpha, max atom move = 1 1.03372e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5209 | 2.5209 | 2.5209 | 0.0 | 74.56 Neigh | 0.3725 | 0.3725 | 0.3725 | 0.0 | 11.02 Comm | 0.16309 | 0.16309 | 0.16309 | 0.0 | 4.82 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.04 Other | | 0.3228 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 178 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 : 1175876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175876 -1960.2745 -1960.2745 -2288.6833 527.72104 -135.09304 -7258.6779 -1960.2745 0 1175900 -1960.2869 -1960.2869 75.037135 -0.51763845 19.404097 206.22495 -1960.2869 0 1176000 -1960.2886 -1960.2886 -5.5572002 -9.5768929 -11.620037 4.5253288 -1960.2886 0 1176100 -1960.2886 -1960.2886 -21.004996 -26.68148 -2.3525509 -33.980958 -1960.2886 0 1176200 -1960.2886 -1960.2886 -10.07241 -11.443936 -12.71123 -6.0620643 -1960.2886 0 1176300 -1960.2886 -1960.2886 -0.91948201 -1.2314391 -1.5804947 0.053487815 -1960.2886 0 1176400 -1960.2886 -1960.2886 -0.22474976 0.15288641 -0.76173571 -0.065399987 -1960.2886 0 1176500 -1960.2886 -1960.2886 -0.20356043 -0.17857533 -0.11336508 -0.31874088 -1960.2886 0 1176600 -1960.2886 -1960.2886 8.2993663e-05 0.0016379073 0.00099817225 -0.0023870986 -1960.2886 0 1176700 -1960.2886 -1960.2886 -1.860418e-08 -6.6349707e-06 4.1687579e-06 2.4104003e-06 -1960.2886 0 1176784 -1960.2886 -1960.2886 6.6336094e-09 9.975182e-09 2.3762913e-08 -1.3837267e-08 -1960.2886 0 Loop time of 2.63889 on 1 procs for 908 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 = -1960.27454556 -1960.2886046 -1960.2886046 Force two-norm initial, final = 6.59562 6.59692e-11 Force max component initial, final = 6.32543 2.07042e-11 Final line search alpha, max atom move = 1 2.07042e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8426 | 1.8426 | 1.8426 | 0.0 | 69.82 Neigh | 0.38926 | 0.38926 | 0.38926 | 0.0 | 14.75 Comm | 0.17717 | 0.17717 | 0.17717 | 0.0 | 6.71 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.04 Other | | 0.2285 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1176784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176784 -1960.7687 -1960.7687 -2979.7395 880.9337 -41.685831 -9778.4663 -1960.7687 0 1176800 -1960.7911 -1960.7911 -1038.4339 -1462.4199 -1548.177 -104.70485 -1960.7911 0 1176900 -1960.7949 -1960.7949 -944.73479 -1074.0893 -515.43457 -1244.6805 -1960.7949 0 1177000 -1960.7952 -1960.7952 -4.4855645 -4.2529236 1.6278788 -10.831649 -1960.7952 0 1177100 -1960.7952 -1960.7952 -0.63695147 0.30042749 -3.2784387 1.0671568 -1960.7952 0 1177200 -1960.7952 -1960.7952 -4.3445291 -1.6297113 -6.0510941 -5.352782 -1960.7952 0 1177272 -1960.7952 -1960.7952 -0.20841613 -0.19017604 -0.73860844 0.30353609 -1960.7952 0 Loop time of 1.94845 on 1 procs for 488 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 = -1960.76869196 -1960.79515772 -1960.79515772 Force two-norm initial, final = 8.90485 0.000718626 Force max component initial, final = 8.51964 0.000643379 Final line search alpha, max atom move = 1 0.000643379 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 63.57 Neigh | 0.50274 | 0.50274 | 0.50274 | 0.0 | 25.80 Comm | 0.038434 | 0.038434 | 0.038434 | 0.0 | 1.97 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.03 Other | | 0.1679 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 1177272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177272 -1961.4106 -1961.4106 -3930.0657 865.29277 -148.37863 -12507.111 -1961.4106 0 1177300 -1961.45 -1961.45 -957.15065 -1975.056 -1451.9172 555.52126 -1961.45 0 1177400 -1961.454 -1961.454 -108.82038 -183.36707 -37.632578 -105.46148 -1961.454 0 1177500 -1961.4543 -1961.4543 4.9910783 5.9964965 2.8118637 6.1648748 -1961.4543 0 1177600 -1961.4543 -1961.4543 2.1513817 -7.554329 3.2464142 10.76206 -1961.4543 0 1177700 -1961.4543 -1961.4543 0.71861017 6.4002894 -1.264666 -2.9797929 -1961.4543 0 1177800 -1961.4543 -1961.4543 0.51202616 -1.8271715 0.25153841 3.1117116 -1961.4543 0 1177900 -1961.4543 -1961.4543 0.0010707622 0.0027849706 -0.0061452771 0.0065725929 -1961.4543 0 1178000 -1961.4543 -1961.4543 7.7988456e-05 7.7314509e-05 7.8771156e-05 7.7879704e-05 -1961.4543 0 1178053 -1961.4543 -1961.4543 -9.4117202e-08 2.0879651e-08 -1.3636683e-07 -1.6686443e-07 -1961.4543 0 Loop time of 2.21518 on 1 procs for 781 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 = -1961.41063732 -1961.45430158 -1961.45430158 Force two-norm initial, final = 11.3672 2.79654e-10 Force max component initial, final = 10.8943 1.45346e-10 Final line search alpha, max atom move = 1 1.45346e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5805 | 1.5805 | 1.5805 | 0.0 | 71.35 Neigh | 0.3915 | 0.3915 | 0.3915 | 0.0 | 17.67 Comm | 0.069978 | 0.069978 | 0.069978 | 0.0 | 3.16 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.1722 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 1178053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178053 -1962.2085 -1962.2085 -4792.5785 926.49697 -203.36845 -15100.864 -1962.2085 0 1178100 -1962.2705 -1962.2705 -156.69373 198.33759 -694.39029 25.971502 -1962.2705 0 1178200 -1962.2734 -1962.2734 -19.762124 -25.84884 -31.345976 -2.091555 -1962.2734 0 1178300 -1962.2734 -1962.2734 -5.0629682 -20.045715 4.6734949 0.18331594 -1962.2734 0 1178400 -1962.2734 -1962.2734 -0.027103363 -6.6746875 4.6395882 1.9537892 -1962.2734 0 1178500 -1962.2734 -1962.2734 -0.74095783 2.0699445 -0.38084908 -3.9119689 -1962.2734 0 1178600 -1962.2734 -1962.2734 -0.26433464 -0.65388436 -0.33926886 0.2001493 -1962.2734 0 1178643 -1962.2734 -1962.2734 0.25108604 0.53659013 0.21503359 0.0016343773 -1962.2734 0 Loop time of 1.95529 on 1 procs for 590 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 = -1962.20845407 -1962.27342888 -1962.27342888 Force two-norm initial, final = 13.7211 0.000615576 Force max component initial, final = 13.1492 0.000467037 Final line search alpha, max atom move = 1 0.000467037 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3853 | 1.3853 | 1.3853 | 0.0 | 70.85 Neigh | 0.37148 | 0.37148 | 0.37148 | 0.0 | 19.00 Comm | 0.062251 | 0.062251 | 0.062251 | 0.0 | 3.18 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.04 Other | | 0.1354 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 200 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 : 1178643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178643 -1963.1701 -1963.1701 -5599.5313 883.91273 -112.11988 -17570.387 -1963.1701 0 1178700 -1963.2554 -1963.2554 -258.72826 850.31882 -1946.5663 320.06266 -1963.2554 0 1178800 -1963.2602 -1963.2602 -49.370512 125.51698 -139.21198 -134.41653 -1963.2602 0 1178900 -1963.2602 -1963.2602 9.5430432 -10.265023 30.075935 8.8182184 -1963.2602 0 1179000 -1963.2602 -1963.2602 -1.0932442 -3.600658 -6.2231699 6.5440954 -1963.2602 0 1179100 -1963.2602 -1963.2602 -0.48870142 0.36506284 -3.4650258 1.6338587 -1963.2602 0 1179200 -1963.2602 -1963.2602 -0.29173474 -0.43202693 -0.52090877 0.077731475 -1963.2602 0 1179300 -1963.2602 -1963.2602 -0.011342575 0.033782609 -0.094743704 0.02693337 -1963.2602 0 1179400 -1963.2602 -1963.2602 -0.0005201371 0.0019113134 -0.0023809135 -0.0010908112 -1963.2602 0 1179500 -1963.2602 -1963.2602 2.7183339e-05 2.5940205e-05 2.8655716e-05 2.6954098e-05 -1963.2602 0 1179600 -1963.2602 -1963.2602 -1.2673397e-07 -5.2024889e-08 -1.1717864e-07 -2.1099838e-07 -1963.2602 0 1179601 -1963.2602 -1963.2602 -3.2432133e-08 1.3891536e-07 -7.3624251e-07 5.0003075e-07 -1963.2602 0 Loop time of 3.29698 on 1 procs for 958 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 = -1963.17007318 -1963.26022135 -1963.26022135 Force two-norm initial, final = 15.9625 7.97413e-10 Force max component initial, final = 15.2935 6.40574e-10 Final line search alpha, max atom move = 1 6.40574e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1747 | 2.1747 | 2.1747 | 0.0 | 65.96 Neigh | 0.61748 | 0.61748 | 0.61748 | 0.0 | 18.73 Comm | 0.13074 | 0.13074 | 0.13074 | 0.0 | 3.97 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.03 Other | | 0.3727 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60029 ave 60029 max 60029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60029 Ave neighs/atom = 517.491 Neighbor list builds = 266 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 : 1179601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179601 -1964.3008 -1964.3008 -6369.4657 779.6037 -0.053328492 -19887.948 -1964.3008 0 1179700 -1964.4185 -1964.4185 -373.50234 -301.21564 -831.12169 11.830298 -1964.4185 0 1179800 -1964.4192 -1964.4192 14.390757 11.795128 25.123224 6.2539174 -1964.4192 0 1179900 -1964.4193 -1964.4193 0.1185404 -20.895188 19.361889 1.8889201 -1964.4193 0 1180000 -1964.4193 -1964.4193 -5.3407268 -14.271863 -8.1868508 6.436534 -1964.4193 0 1180100 -1964.4193 -1964.4193 2.3614561 3.0055327 0.72235216 3.3564833 -1964.4193 0 1180200 -1964.4193 -1964.4193 0.0088546095 0.017254944 0.026542531 -0.017233647 -1964.4193 0 1180300 -1964.4193 -1964.4193 -0.0006661724 -0.0014555958 -0.0039124009 0.0033694794 -1964.4193 0 1180400 -1964.4193 -1964.4193 -1.5043485e-06 -4.5548118e-06 -2.8294854e-07 3.2471473e-07 -1964.4193 0 1180500 -1964.4193 -1964.4193 -5.2607886e-08 -2.5049324e-07 5.4143259e-07 -4.4876301e-07 -1964.4193 0 1180600 -1964.4193 -1964.4193 8.0695958e-08 1.4491928e-07 1.9028723e-08 7.8139872e-08 -1964.4193 0 1180628 -1964.4193 -1964.4193 -2.2444778e-08 -4.2662326e-08 -8.7566005e-09 -1.5915409e-08 -1964.4193 0 Loop time of 2.74191 on 1 procs for 1027 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 = -1964.30077511 -1964.41927681 -1964.41927681 Force two-norm initial, final = 18.0692 5.30913e-11 Force max component initial, final = 17.3028 3.70947e-11 Final line search alpha, max atom move = 1 3.70947e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9178 | 1.9178 | 1.9178 | 0.0 | 69.94 Neigh | 0.44949 | 0.44949 | 0.44949 | 0.0 | 16.39 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 3.81 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.04 Other | | 0.2688 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 228 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 : 1180628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180628 -1965.6008 -1965.6008 -7234.1595 319.84676 3.6072796 -22025.933 -1965.6008 0 1180700 -1965.7465 -1965.7465 84.880038 529.37911 -162.67698 -112.06201 -1965.7465 0 1180800 -1965.7491 -1965.7491 -87.702052 39.413335 -138.45697 -164.06252 -1965.7491 0 1180900 -1965.7493 -1965.7493 106.68498 105.32543 72.692334 142.03718 -1965.7493 0 1181000 -1965.7493 -1965.7493 -13.821667 -2.2801686 -24.171623 -15.013211 -1965.7493 0 1181100 -1965.7493 -1965.7493 -0.11938831 0.67193083 -0.38487685 -0.64521891 -1965.7493 0 1181135 -1965.7493 -1965.7493 0.40200691 0.67971447 0.26197639 0.26432988 -1965.7493 0 Loop time of 1.24597 on 1 procs for 507 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 = -1965.60079807 -1965.74933412 -1965.74933412 Force two-norm initial, final = 20.0079 0.000711854 Force max component initial, final = 19.1529 0.000590658 Final line search alpha, max atom move = 1 0.000590658 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80795 | 0.80795 | 0.80795 | 0.0 | 64.85 Neigh | 0.29156 | 0.29156 | 0.29156 | 0.0 | 23.40 Comm | 0.043498 | 0.043498 | 0.043498 | 0.0 | 3.49 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.05 Other | | 0.1023 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 214 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 : 1181135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181135 -1967.0532 -1967.0532 -7783.0459 -148.16661 307.46768 -23508.439 -1967.0532 0 1181200 -1967.2226 -1967.2226 -1167.6894 -3435.6992 -469.7765 402.4076 -1967.2226 0 1181300 -1967.2277 -1967.2277 14.772243 114.38529 -0.58082098 -69.487743 -1967.2277 0 1181400 -1967.2277 -1967.2277 -15.425681 -6.1990013 -33.95045 -6.1275927 -1967.2277 0 1181500 -1967.2277 -1967.2277 1.3173315 -5.8303998 -11.666644 21.449038 -1967.2277 0 1181600 -1967.2277 -1967.2277 -1.4529417 -5.0403978 -2.9337024 3.615275 -1967.2277 0 1181700 -1967.2277 -1967.2277 0.56474402 0.79032621 0.75750137 0.14640447 -1967.2277 0 1181800 -1967.2277 -1967.2277 0.1375015 0.018388564 0.20613778 0.18797814 -1967.2277 0 1181900 -1967.2277 -1967.2277 -0.020885274 -0.024233927 -0.01993042 -0.018491474 -1967.2277 0 1181920 -1967.2277 -1967.2277 0.017666494 0.0064062151 0.029177195 0.01741607 -1967.2277 0 Loop time of 2.94941 on 1 procs for 785 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.05320958 -1967.2277435 -1967.2277435 Force two-norm initial, final = 21.3766 3.36544e-05 Force max component initial, final = 20.4302 2.53428e-05 Final line search alpha, max atom move = 1 2.53428e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0375 | 2.0375 | 2.0375 | 0.0 | 69.08 Neigh | 0.52524 | 0.52524 | 0.52524 | 0.0 | 17.81 Comm | 0.074071 | 0.074071 | 0.074071 | 0.0 | 2.51 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.03 Other | | 0.3114 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 1181920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181920 -1968.6158 -1968.6158 -8304.5349 -964.07696 502.65896 -24452.187 -1968.6158 0 1182000 -1968.8033 -1968.8033 90.93331 267.86684 3.7502876 1.1828003 -1968.8033 0 1182100 -1968.8062 -1968.8062 2.0602215 12.980413 -0.046789639 -6.7529588 -1968.8062 0 1182200 -1968.8063 -1968.8063 0.96099596 -11.024179 15.574824 -1.6676573 -1968.8063 0 1182300 -1968.8063 -1968.8063 2.0831508 2.1884929 2.2140885 1.846871 -1968.8063 0 1182400 -1968.8063 -1968.8063 -5.013908 -6.2644586 -5.7116931 -3.0655724 -1968.8063 0 1182490 -1968.8063 -1968.8063 0.10871502 0.087288243 0.3071437 -0.068286869 -1968.8063 0 Loop time of 1.81257 on 1 procs for 570 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 = -1968.61575139 -1968.80627378 -1968.80627378 Force two-norm initial, final = 22.2567 0.000466364 Force max component initial, final = 21.2374 0.000266611 Final line search alpha, max atom move = 1 0.000266611 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.185 | 1.185 | 1.185 | 0.0 | 65.38 Neigh | 0.42149 | 0.42149 | 0.42149 | 0.0 | 23.25 Comm | 0.060979 | 0.060979 | 0.060979 | 0.0 | 3.36 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.04 Other | | 0.1442 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 222 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 : 1182490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182490 -1970.204 -1970.204 -8182.2088 -1904.7777 1088.4281 -23730.277 -1970.204 0 1182500 -1970.3465 -1970.3465 7567.3094 9377.6472 2530.1343 10794.147 -1970.3465 0 1182600 -1970.3859 -1970.3859 -942.01001 -1335.4943 -86.338907 -1404.1968 -1970.3859 0 1182700 -1970.3878 -1970.3878 -8.5668151 37.078459 -59.698501 -3.0804035 -1970.3878 0 1182800 -1970.3878 -1970.3878 3.2759899 4.9392955 2.4218931 2.466781 -1970.3878 0 1182900 -1970.3879 -1970.3879 -0.73432613 -0.12218653 -0.93231673 -1.1484751 -1970.3879 0 1183000 -1970.3879 -1970.3879 -0.62552261 0.4658036 -0.95936077 -1.3830107 -1970.3879 0 1183100 -1970.3879 -1970.3879 -0.10209623 -0.10429723 -0.052769572 -0.14922189 -1970.3879 0 1183200 -1970.3879 -1970.3879 -1.8249584e-05 -9.1890137e-05 6.5220302e-05 -2.8078918e-05 -1970.3879 0 1183300 -1970.3879 -1970.3879 3.9844947e-08 9.9009385e-07 -3.5111666e-07 -5.1944235e-07 -1970.3879 0 1183328 -1970.3879 -1970.3879 -1.6948808e-08 -2.3514302e-07 -2.4205494e-08 2.0850209e-07 -1970.3879 0 Loop time of 1.93566 on 1 procs for 838 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 = -1970.20401268 -1970.38785078 -1970.38785078 Force two-norm initial, final = 21.6932 3.04731e-10 Force max component initial, final = 20.5978 2.03963e-10 Final line search alpha, max atom move = 1 2.03963e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 71.96 Neigh | 0.24935 | 0.24935 | 0.24935 | 0.0 | 12.88 Comm | 0.081041 | 0.081041 | 0.081041 | 0.0 | 4.19 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.05 Other | | 0.2111 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60170 ave 60170 max 60170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60170 Ave neighs/atom = 518.707 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 : 1183328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183328 -1971.6744 -1971.6744 -7576.5162 -3143.0478 1829.9135 -21416.414 -1971.6744 0 1183400 -1971.8201 -1971.8201 -1975.6579 -1825.3889 -1513.061 -2588.5237 -1971.8201 0 1183500 -1971.8226 -1971.8226 -107.87092 -314.20832 -220.76565 211.36121 -1971.8226 0 1183600 -1971.8229 -1971.8229 78.03573 -172.64689 190.91658 215.83751 -1971.8229 0 1183700 -1971.8229 -1971.8229 1.4921484 -20.183757 7.2999942 17.360208 -1971.8229 0 1183800 -1971.8229 -1971.8229 0.26207579 0.57057272 -0.48661501 0.70226967 -1971.8229 0 1183900 -1971.8229 -1971.8229 -0.64986615 -0.37316502 -0.58876738 -0.98766604 -1971.8229 0 1184000 -1971.8229 -1971.8229 0.18210494 0.25659749 0.14708231 0.14263501 -1971.8229 0 1184100 -1971.8229 -1971.8229 -0.0002505466 -0.0026219193 -0.0016169659 0.0034872454 -1971.8229 0 1184200 -1971.8229 -1971.8229 -0.010204058 -0.016719515 -0.014524006 0.00063134831 -1971.8229 0 1184300 -1971.8229 -1971.8229 -1.7046573e-05 0.0051669368 -0.0030940622 -0.0021240143 -1971.8229 0 1184400 -1971.8229 -1971.8229 -2.0384434e-05 -0.00041605361 0.00050514085 -0.00015024054 -1971.8229 0 1184499 -1971.8229 -1971.8229 9.3596264e-09 5.5749125e-09 5.1430045e-08 -2.8926078e-08 -1971.8229 0 Loop time of 3.27917 on 1 procs for 1171 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.67443795 -1971.82292085 -1971.82292085 Force two-norm initial, final = 19.7559 1.90052e-10 Force max component initial, final = 18.5786 4.45903e-11 Final line search alpha, max atom move = 1 4.45903e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4319 | 2.4319 | 2.4319 | 0.0 | 74.16 Neigh | 0.40288 | 0.40288 | 0.40288 | 0.0 | 12.29 Comm | 0.14033 | 0.14033 | 0.14033 | 0.0 | 4.28 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.01 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.04 Other | | 0.3023 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 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 : 1184499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184499 -1972.8369 -1972.8369 -5824.7911 -4251.556 2972.6742 -16195.492 -1972.8369 0 1184500 -1972.8408 -1972.8408 2820.5997 2658.0143 5120.1252 683.6597 -1972.8408 0 1184600 -1972.9232 -1972.9232 -37.20233 -33.681369 -17.890819 -60.034801 -1972.9232 0 1184700 -1972.9233 -1972.9233 -58.666423 -151.62723 88.614116 -112.98615 -1972.9233 0 1184800 -1972.9233 -1972.9233 -0.38825215 2.6618947 0.77380618 -4.6004573 -1972.9233 0 1184900 -1972.9233 -1972.9233 -1.9408975 -1.8118443 -3.5089628 -0.5018855 -1972.9233 0 1185000 -1972.9233 -1972.9233 0.05562081 0.028028851 0.023755244 0.11507833 -1972.9233 0 1185100 -1972.9233 -1972.9233 -0.13133981 -0.032611653 0.048435379 -0.40984315 -1972.9233 0 1185200 -1972.9233 -1972.9233 -0.014754868 -0.0034646498 0.0093709638 -0.050170917 -1972.9233 0 1185300 -1972.9233 -1972.9233 0.0032654908 0.0067546622 0.031310908 -0.028269097 -1972.9233 0 1185400 -1972.9233 -1972.9233 0.010347278 -0.0013284107 -0.001990483 0.034360729 -1972.9233 0 1185500 -1972.9233 -1972.9233 0.014060874 -0.0023958167 -0.001237979 0.045816418 -1972.9233 0 1185600 -1972.9233 -1972.9233 0.00034952244 -0.0038894395 -0.003332327 0.0082703338 -1972.9233 0 1185700 -1972.9233 -1972.9233 4.7128746e-06 6.0006491e-06 5.3075295e-06 2.8304452e-06 -1972.9233 0 1185800 -1972.9233 -1972.9233 6.1264299e-08 -4.3770645e-08 2.1992619e-07 7.6373546e-09 -1972.9233 0 1185816 -1972.9233 -1972.9233 2.2244938e-08 2.4325911e-08 -2.3228601e-08 6.5637502e-08 -1972.9233 0 Loop time of 3.8234 on 1 procs for 1317 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 = -1972.83686325 -1972.92334063 -1972.92334063 Force two-norm initial, final = 15.4477 1.18674e-10 Force max component initial, final = 14.0424 5.6917e-11 Final line search alpha, max atom move = 1 5.6917e-11 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8771 | 2.8771 | 2.8771 | 0.0 | 75.25 Neigh | 0.38484 | 0.38484 | 0.38484 | 0.0 | 10.07 Comm | 0.14716 | 0.14716 | 0.14716 | 0.0 | 3.85 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.01 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.04 Other | | 0.4124 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 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 : 1185816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185816 -1973.5069 -1973.5069 -3511.9143 -5447.7966 4188.0069 -9275.9532 -1973.5069 0 1185900 -1973.5337 -1973.5337 -590.41094 -922.30846 -561.46359 -287.46076 -1973.5337 0 1186000 -1973.5342 -1973.5342 -66.995596 -107.39262 2.5053382 -96.099511 -1973.5342 0 1186100 -1973.5342 -1973.5342 -10.114006 -32.888916 11.767742 -9.2208428 -1973.5342 0 1186200 -1973.5342 -1973.5342 12.05947 14.866552 -4.8735573 26.185415 -1973.5342 0 1186300 -1973.5342 -1973.5342 0.078782316 -1.1427559 0.59717423 0.78192865 -1973.5342 0 1186400 -1973.5342 -1973.5342 0.14435715 0.39132324 0.13684651 -0.095098308 -1973.5342 0 1186500 -1973.5342 -1973.5342 -0.088553207 -0.15738164 -0.47328787 0.36500989 -1973.5342 0 1186600 -1973.5342 -1973.5342 0.0017966578 -0.0036389043 0.0024631767 0.006565701 -1973.5342 0 1186700 -1973.5342 -1973.5342 0.0018711187 0.0069972553 -0.0014039418 2.0042768e-05 -1973.5342 0 1186800 -1973.5342 -1973.5342 -0.00025353334 -0.00049212113 -0.00020282112 -6.5657767e-05 -1973.5342 0 1186868 -1973.5342 -1973.5342 4.7764952e-08 -1.8313966e-06 -5.3865299e-06 7.3612214e-06 -1973.5342 0 Loop time of 3.0939 on 1 procs for 1052 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 = -1973.50689963 -1973.5342049 -1973.5342049 Force two-norm initial, final = 10.3412 1.54833e-08 Force max component initial, final = 8.03976 6.38054e-09 Final line search alpha, max atom move = 1 6.38054e-09 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3154 | 2.3154 | 2.3154 | 0.0 | 74.84 Neigh | 0.36961 | 0.36961 | 0.36961 | 0.0 | 11.95 Comm | 0.11747 | 0.11747 | 0.11747 | 0.0 | 3.80 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.04 Other | | 0.2899 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 1186868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186868 -1973.6111 -1973.6111 -561.89579 -5671.5628 5207.6122 -1221.7368 -1973.6111 0 1186900 -1973.6126 -1973.6126 102.62863 135.42848 -48.936269 221.39367 -1973.6126 0 1187000 -1973.6126 -1973.6126 -10.084286 -16.536793 -10.560152 -3.1559129 -1973.6126 0 1187100 -1973.6126 -1973.6126 -0.62456882 -1.295976 -1.9048637 1.3271333 -1973.6126 0 1187200 -1973.6126 -1973.6126 0.42921812 0.51597132 -0.76479236 1.5364754 -1973.6126 0 1187266 -1973.6126 -1973.6126 0.03301307 0.16188104 -0.030053521 -0.032788308 -1973.6126 0 Loop time of 1.10263 on 1 procs for 398 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 = -1973.61114551 -1973.61262434 -1973.61262434 Force two-norm initial, final = 6.7633 0.00018467 Force max component initial, final = 4.91471 0.000140307 Final line search alpha, max atom move = 1 0.000140307 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85273 | 0.85273 | 0.85273 | 0.0 | 77.34 Neigh | 0.095395 | 0.095395 | 0.095395 | 0.0 | 8.65 Comm | 0.068116 | 0.068116 | 0.068116 | 0.0 | 6.18 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.04 Other | | 0.08584 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187266 -1973.243 -1973.243 2213.1455 -5383.6383 6062.9038 5960.171 -1973.243 0 1187300 -1973.2534 -1973.2534 -110.62019 120.15124 -266.43932 -185.5725 -1973.2534 0 1187400 -1973.2541 -1973.2541 -25.554399 -61.116546 -7.8425769 -7.7040736 -1973.2541 0 1187500 -1973.2542 -1973.2542 -30.162901 -22.195117 -23.171503 -45.122082 -1973.2542 0 1187600 -1973.2542 -1973.2542 1.2127067 2.6487404 0.15035897 0.83902055 -1973.2542 0 1187700 -1973.2542 -1973.2542 -0.047955984 0.23153217 -0.56158126 0.18618114 -1973.2542 0 1187800 -1973.2542 -1973.2542 -0.0092158502 -0.79666961 -0.18857776 0.95759982 -1973.2542 0 1187900 -1973.2542 -1973.2542 -0.085681035 -0.26996011 -0.057001188 0.069918188 -1973.2542 0 1187934 -1973.2542 -1973.2542 -0.20808364 -0.2333749 -0.32856036 -0.062315652 -1973.2542 0 Loop time of 2.42813 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 = -1973.24296433 -1973.25415378 -1973.25415378 Force two-norm initial, final = 8.88078 0.000377729 Force max component initial, final = 5.25367 0.000284679 Final line search alpha, max atom move = 1 0.000284679 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7203 | 1.7203 | 1.7203 | 0.0 | 70.85 Neigh | 0.38255 | 0.38255 | 0.38255 | 0.0 | 15.76 Comm | 0.075862 | 0.075862 | 0.075862 | 0.0 | 3.12 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.03 Other | | 0.2485 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 140 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 : 1187934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187934 -1972.5985 -1972.5985 3790.4079 -4801.6619 5871.6967 10301.189 -1972.5985 0 1188000 -1972.6281 -1972.6281 -6.2590008 -72.39824 -56.146201 109.76744 -1972.6281 0 1188100 -1972.6291 -1972.6291 5.5437559 9.5139273 5.6046611 1.5126792 -1972.6291 0 1188200 -1972.6291 -1972.6291 -25.283666 -46.775093 13.975412 -43.051318 -1972.6291 0 1188300 -1972.6291 -1972.6291 0.96177551 1.1463551 -0.7977897 2.5367611 -1972.6291 0 1188400 -1972.6291 -1972.6291 -0.55372046 -0.38940486 -0.69004415 -0.58171237 -1972.6291 0 1188500 -1972.6291 -1972.6291 -0.014456851 -0.00223845 -0.0097604105 -0.031371692 -1972.6291 0 1188600 -1972.6291 -1972.6291 -0.063893541 -0.024296225 -0.095199727 -0.072184672 -1972.6291 0 1188700 -1972.6291 -1972.6291 0.0010577059 0.0042287991 0.0011961734 -0.0022518548 -1972.6291 0 1188800 -1972.6291 -1972.6291 1.9602518e-06 2.1521297e-06 4.3055182e-06 -5.768925e-07 -1972.6291 0 1188878 -1972.6291 -1972.6291 4.0483705e-07 3.9707994e-07 3.6364086e-07 4.5379034e-07 -1972.6291 0 Loop time of 3.24964 on 1 procs for 944 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 = -1972.59846818 -1972.62912293 -1972.62912293 Force two-norm initial, final = 11.4728 7.03031e-10 Force max component initial, final = 8.92733 3.93246e-10 Final line search alpha, max atom move = 1 3.93246e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4208 | 2.4208 | 2.4208 | 0.0 | 74.49 Neigh | 0.40724 | 0.40724 | 0.40724 | 0.0 | 12.53 Comm | 0.14573 | 0.14573 | 0.14573 | 0.0 | 4.48 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.03 Other | | 0.2745 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60290 ave 60290 max 60290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60290 Ave neighs/atom = 519.741 Neighbor list builds = 180 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 : 1188878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188878 -1971.8612 -1971.8612 4548.5696 -4031.0219 5370.8511 12305.88 -1971.8612 0 1188900 -1971.8979 -1971.8979 -1043.5287 -2506.0493 864.13318 -1488.67 -1971.8979 0 1189000 -1971.9024 -1971.9024 32.748379 28.000985 28.88372 41.360431 -1971.9024 0 1189100 -1971.9025 -1971.9025 -0.25000043 -3.5963466 -1.0984283 3.9447736 -1971.9025 0 1189200 -1971.9025 -1971.9025 -1.8378646 -1.7311404 -1.6284352 -2.1540181 -1971.9025 0 1189300 -1971.9025 -1971.9025 2.7504918 4.896398 6.1954358 -2.8403585 -1971.9025 0 1189400 -1971.9025 -1971.9025 0.040301005 -7.0373588e-05 0.054431421 0.066541967 -1971.9025 0 1189496 -1971.9025 -1971.9025 0.0081282627 0.0021652949 0.0061296512 0.016089842 -1971.9025 0 Loop time of 2.6029 on 1 procs for 618 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 = -1971.86120924 -1971.9025384 -1971.9025384 Force two-norm initial, final = 12.6353 1.57166e-05 Force max component initial, final = 10.6669 1.3946e-05 Final line search alpha, max atom move = 1 1.3946e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8606 | 1.8606 | 1.8606 | 0.0 | 71.48 Neigh | 0.42721 | 0.42721 | 0.42721 | 0.0 | 16.41 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 4.57 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.03 Other | | 0.1952 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 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 : 1189496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189496 -1971.1559 -1971.1559 4398.7314 -3372.3687 4555.2796 12013.283 -1971.1559 0 1189500 -1971.1669 -1971.1669 -9922.049 -16557.672 -14301.166 1092.691 -1971.1669 0 1189600 -1971.1946 -1971.1946 15.431301 -283.28259 257.39907 72.177424 -1971.1946 0 1189700 -1971.195 -1971.195 -24.706785 6.284106 -3.370458 -77.034004 -1971.195 0 1189800 -1971.195 -1971.195 -0.33140517 -2.5971899 0.90862496 0.69434946 -1971.195 0 1189900 -1971.195 -1971.195 1.2456066 1.7672515 0.75035203 1.2192163 -1971.195 0 1190000 -1971.195 -1971.195 0.37728214 0.025452667 -0.17553386 1.2819276 -1971.195 0 1190100 -1971.195 -1971.195 -0.00077615726 -0.0017945093 -0.0021804095 0.001646447 -1971.195 0 1190200 -1971.195 -1971.195 -4.6726128e-06 -0.00012540324 -6.3400331e-05 0.00017478573 -1971.195 0 1190299 -1971.195 -1971.195 5.5052615e-07 5.1198788e-07 7.0988346e-07 4.2970712e-07 -1971.195 0 Loop time of 2.33106 on 1 procs for 803 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 = -1971.15594001 -1971.19500305 -1971.19500305 Force two-norm initial, final = 12.0007 8.50322e-10 Force max component initial, final = 10.4158 6.15595e-10 Final line search alpha, max atom move = 1 6.15595e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6523 | 1.6523 | 1.6523 | 0.0 | 70.88 Neigh | 0.34525 | 0.34525 | 0.34525 | 0.0 | 14.81 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 4.84 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.04 Other | | 0.2195 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 1190299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190299 -1970.552 -1970.552 3852.5716 -2550.4602 3711.6826 10396.492 -1970.552 0 1190300 -1970.5537 -1970.5537 -2651.6418 -3749.0196 -2093.9197 -2111.986 -1970.5537 0 1190400 -1970.5813 -1970.5813 -51.087869 -80.565302 -60.980403 -11.7179 -1970.5813 0 1190500 -1970.5814 -1970.5814 -22.443162 -45.388113 -17.652926 -4.2884464 -1970.5814 0 1190600 -1970.5814 -1970.5814 0.5397738 1.3451646 0.55384277 -0.27968596 -1970.5814 0 1190700 -1970.5814 -1970.5814 2.0010609 0.90552527 3.5492474 1.5484101 -1970.5814 0 1190800 -1970.5814 -1970.5814 0.048774284 0.071977079 0.059642876 0.014702897 -1970.5814 0 1190868 -1970.5814 -1970.5814 0.0011626135 0.0018209542 -0.0037557249 0.0054226114 -1970.5814 0 Loop time of 1.71923 on 1 procs for 569 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 = -1970.55202068 -1970.58143907 -1970.58143907 Force two-norm initial, final = 10.2494 6.01482e-06 Force max component initial, final = 9.01627 4.70256e-06 Final line search alpha, max atom move = 1 4.70256e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1253 | 1.1253 | 1.1253 | 0.0 | 65.45 Neigh | 0.35246 | 0.35246 | 0.35246 | 0.0 | 20.50 Comm | 0.10713 | 0.10713 | 0.10713 | 0.0 | 6.23 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.04 Other | | 0.1335 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 179 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 : 1190868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190868 -1970.0873 -1970.0873 2952.9937 -1815.3902 2656.0761 8018.2953 -1970.0873 0 1190900 -1970.1037 -1970.1037 -149.3995 -1368.2756 -385.81611 1305.8933 -1970.1037 0 1191000 -1970.1049 -1970.1049 -98.282455 0.84492376 -102.64863 -193.04365 -1970.1049 0 1191100 -1970.105 -1970.105 1.7534936 1.0714962 4.1899714 -0.00098671976 -1970.105 0 1191200 -1970.105 -1970.105 -0.78323564 0.42272459 -1.0864492 -1.6859823 -1970.105 0 1191300 -1970.105 -1970.105 -0.1074664 0.82909893 -0.29122893 -0.86026921 -1970.105 0 1191384 -1970.105 -1970.105 -1.0539619 -1.6950174 -0.58199835 -0.88486998 -1970.105 0 Loop time of 1.36105 on 1 procs for 516 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 = -1970.08725729 -1970.10496676 -1970.10496676 Force two-norm initial, final = 7.82459 0.00181068 Force max component initial, final = 6.95535 0.00147065 Final line search alpha, max atom move = 1 0.00147065 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92154 | 0.92154 | 0.92154 | 0.0 | 67.71 Neigh | 0.23569 | 0.23569 | 0.23569 | 0.0 | 17.32 Comm | 0.061493 | 0.061493 | 0.061493 | 0.0 | 4.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.05 Other | | 0.1415 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1191384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191384 -1969.7802 -1969.7802 1894.3091 -1302.8647 1689.7261 5296.0657 -1969.7802 0 1191400 -1969.787 -1969.787 -301.65773 -253.73315 579.34949 -1230.5895 -1969.787 0 1191500 -1969.7881 -1969.7881 2.8792227 1.1943889 9.4451242 -2.001845 -1969.7881 0 1191600 -1969.7881 -1969.7881 11.692391 22.017874 32.295318 -19.236018 -1969.7881 0 1191700 -1969.7881 -1969.7881 -8.1175095 -12.787521 -4.1786481 -7.3863597 -1969.7881 0 1191786 -1969.7881 -1969.7881 -0.043674174 -0.035828898 -0.05982451 -0.035369115 -1969.7881 0 Loop time of 1.34911 on 1 procs for 402 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 = -1969.78020238 -1969.78810444 -1969.78810444 Force two-norm initial, final = 5.17094 7.73179e-05 Force max component initial, final = 4.5948 5.19084e-05 Final line search alpha, max atom move = 1 5.19084e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78083 | 0.78083 | 0.78083 | 0.0 | 57.88 Neigh | 0.37142 | 0.37142 | 0.37142 | 0.0 | 27.53 Comm | 0.060275 | 0.060275 | 0.060275 | 0.0 | 4.47 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.03 Other | | 0.136 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 154 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 : 1191786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191786 -1969.6407 -1969.6407 889.30241 -596.82362 820.05118 2444.6797 -1969.6407 0 1191800 -1969.6421 -1969.6421 428.70679 377.96809 66.197298 841.95497 -1969.6421 0 1191900 -1969.6424 -1969.6424 -74.215683 5.0626796 -123.44038 -104.26935 -1969.6424 0 1192000 -1969.6424 -1969.6424 1.9542627 1.8133572 1.8234253 2.2260057 -1969.6424 0 1192100 -1969.6424 -1969.6424 -0.29257371 -1.4561205 -0.69402571 1.272425 -1969.6424 0 1192200 -1969.6424 -1969.6424 0.20085963 0.50281811 0.75565585 -0.65589508 -1969.6424 0 1192300 -1969.6424 -1969.6424 0.00816204 -0.012276926 0.0077087874 0.029054259 -1969.6424 0 1192400 -1969.6424 -1969.6424 0.0052559537 -0.0058056325 -0.0046373443 0.026210838 -1969.6424 0 1192500 -1969.6424 -1969.6424 0.0080057413 0.0075967866 0.0089791324 0.0074413048 -1969.6424 0 1192528 -1969.6424 -1969.6424 0.00013863299 -0.00031082976 -0.00016939773 0.00089612646 -1969.6424 0 Loop time of 1.61195 on 1 procs for 742 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 = -1969.64071408 -1969.6424272 -1969.6424272 Force two-norm initial, final = 2.39643 1.96418e-06 Force max component initial, final = 2.12123 7.77557e-07 Final line search alpha, max atom move = 1 7.77557e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 76.28 Neigh | 0.20265 | 0.20265 | 0.20265 | 0.0 | 12.57 Comm | 0.047013 | 0.047013 | 0.047013 | 0.0 | 2.92 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.05 Other | | 0.1317 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1192528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192528 -1969.6707 -1969.6707 -155.86348 94.623754 -130.99631 -431.21789 -1969.6707 0 1192600 -1969.6707 -1969.6707 -4.9212517 19.707009 -22.553229 -11.917535 -1969.6707 0 1192700 -1969.6707 -1969.6707 0.07443988 -0.087645037 0.22007512 0.090889558 -1969.6707 0 1192800 -1969.6707 -1969.6707 0.043051829 0.089990895 -0.17113201 0.2102966 -1969.6707 0 1192900 -1969.6707 -1969.6707 -0.0069612667 0.086162006 -0.045451053 -0.061594753 -1969.6707 0 1193000 -1969.6707 -1969.6707 -0.00015347979 -0.00011482863 -0.0066712786 0.0063256679 -1969.6707 0 1193100 -1969.6707 -1969.6707 -3.352638e-06 -7.5226982e-06 1.6872474e-06 -4.2224632e-06 -1969.6707 0 1193133 -1969.6707 -1969.6707 1.1840566e-05 6.9324419e-06 1.3187694e-05 1.5401562e-05 -1969.6707 0 Loop time of 1.19499 on 1 procs for 605 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 = -1969.67068958 -1969.67073999 -1969.67073999 Force two-norm initial, final = 0.415875 1.8848e-08 Force max component initial, final = 0.374186 1.33646e-08 Final line search alpha, max atom move = 1 1.33646e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93959 | 0.93959 | 0.93959 | 0.0 | 78.63 Neigh | 0.10258 | 0.10258 | 0.10258 | 0.0 | 8.58 Comm | 0.047311 | 0.047311 | 0.047311 | 0.0 | 3.96 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.05 Other | | 0.1047 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193133 -1969.8697 -1969.8697 -1245.6535 632.71306 -1046.7835 -3322.8902 -1969.8697 0 1193200 -1969.8727 -1969.8727 -11.624942 40.336707 -24.596871 -50.61466 -1969.8727 0 1193300 -1969.8728 -1969.8728 9.1789594 15.712277 6.1051013 5.7195002 -1969.8728 0 1193400 -1969.8728 -1969.8728 -0.30436057 -11.45609 4.4174706 6.125538 -1969.8728 0 1193500 -1969.8728 -1969.8728 -0.19323669 -2.5485846 -0.89241771 2.8612923 -1969.8728 0 1193560 -1969.8728 -1969.8728 0.42893807 0.15113583 0.67623198 0.45944642 -1969.8728 0 Loop time of 0.949299 on 1 procs for 427 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 = -1969.86974622 -1969.87281358 -1969.87281358 Force two-norm initial, final = 3.2002 0.000772397 Force max component initial, final = 2.88338 0.000586747 Final line search alpha, max atom move = 1 0.000586747 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65301 | 0.65301 | 0.65301 | 0.0 | 68.79 Neigh | 0.18783 | 0.18783 | 0.18783 | 0.0 | 19.79 Comm | 0.033192 | 0.033192 | 0.033192 | 0.0 | 3.50 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.05 Other | | 0.07472 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1193560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193560 -1970.2333 -1970.2333 -2033.9008 1462.4136 -1836.5154 -5727.6006 -1970.2333 0 1193600 -1970.2428 -1970.2428 32.478959 -349.59226 -107.40367 554.43282 -1970.2428 0 1193700 -1970.2433 -1970.2433 4.6751594 -6.5880505 13.796211 6.8173178 -1970.2433 0 1193800 -1970.2433 -1970.2433 20.925228 16.837522 17.620912 28.31725 -1970.2433 0 1193900 -1970.2433 -1970.2433 -0.16368947 -0.36173174 -0.21463504 0.085298358 -1970.2433 0 1194000 -1970.2433 -1970.2433 -0.7004324 -1.0923412 -0.51047676 -0.49847925 -1970.2433 0 1194059 -1970.2433 -1970.2433 0.064243293 -0.07172096 0.13400698 0.13044386 -1970.2433 0 Loop time of 1.01013 on 1 procs for 499 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 = -1970.23327065 -1970.24330373 -1970.24330373 Force two-norm initial, final = 5.60902 0.000278092 Force max component initial, final = 4.96963 0.00011626 Final line search alpha, max atom move = 1 0.00011626 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72793 | 0.72793 | 0.72793 | 0.0 | 72.06 Neigh | 0.13609 | 0.13609 | 0.13609 | 0.0 | 13.47 Comm | 0.037488 | 0.037488 | 0.037488 | 0.0 | 3.71 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.06 Other | | 0.1079 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 120 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 : 1194059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194059 -1970.7483 -1970.7483 -3025.4594 1885.0083 -2730.1845 -8231.2021 -1970.7483 0 1194100 -1970.7674 -1970.7674 -78.792321 -692.93441 699.4382 -242.88075 -1970.7674 0 1194200 -1970.7685 -1970.7685 21.971945 20.334358 23.198761 22.382717 -1970.7685 0 1194300 -1970.7685 -1970.7685 -7.3499866 -39.324777 17.001086 0.27373113 -1970.7685 0 1194400 -1970.7685 -1970.7685 -3.2678518 -8.623179 0.36982093 -1.5501973 -1970.7685 0 1194500 -1970.7685 -1970.7685 0.16554434 -0.075072602 0.53707133 0.034634296 -1970.7685 0 1194600 -1970.7685 -1970.7685 -0.040462911 0.05841474 -0.14027036 -0.039533109 -1970.7685 0 1194700 -1970.7685 -1970.7685 -0.0081991576 -0.0040377068 -0.01511166 -0.0054481058 -1970.7685 0 1194753 -1970.7685 -1970.7685 5.9330162e-06 0.00017325264 -0.00019003544 3.4581851e-05 -1970.7685 0 Loop time of 1.53433 on 1 procs for 694 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 = -1970.74834973 -1970.76848214 -1970.76848214 Force two-norm initial, final = 8.02909 2.71464e-07 Force max component initial, final = 7.14096 1.64839e-07 Final line search alpha, max atom move = 1 1.64839e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 68.02 Neigh | 0.26793 | 0.26793 | 0.26793 | 0.0 | 17.46 Comm | 0.048038 | 0.048038 | 0.048038 | 0.0 | 3.13 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.05 Other | | 0.1738 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 141 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 : 1194753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194753 -1971.3902 -1971.3902 -3634.1412 2590.2373 -3523.351 -9969.31 -1971.3902 0 1194800 -1971.4192 -1971.4192 -1143.4333 -1238.1702 -1121.4498 -1070.68 -1971.4192 0 1194900 -1971.4207 -1971.4207 -93.925567 -149.81873 23.783671 -155.74164 -1971.4207 0 1195000 -1971.4207 -1971.4207 4.029536 3.3452134 6.4925608 2.2508338 -1971.4207 0 1195100 -1971.4207 -1971.4207 0.35888691 7.103712 -0.94851956 -5.0785317 -1971.4207 0 1195200 -1971.4207 -1971.4207 0.10155326 0.44274167 0.50923638 -0.64731827 -1971.4207 0 1195300 -1971.4207 -1971.4207 0.17490477 0.13439921 0.14816889 0.24214621 -1971.4207 0 1195330 -1971.4207 -1971.4207 0.093875818 0.056451964 0.11078396 0.11439153 -1971.4207 0 Loop time of 1.58717 on 1 procs for 577 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 = -1971.39018961 -1971.42072487 -1971.42072487 Force two-norm initial, final = 9.84833 0.000212153 Force max component initial, final = 8.6472 9.92252e-05 Final line search alpha, max atom move = 1 9.92252e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 71.27 Neigh | 0.2621 | 0.2621 | 0.2621 | 0.0 | 16.51 Comm | 0.073784 | 0.073784 | 0.073784 | 0.0 | 4.65 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.04 Other | | 0.1194 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1195330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195330 -1972.1107 -1972.1107 -4092.4398 3186.9149 -4310.1446 -11154.09 -1972.1107 0 1195400 -1972.1477 -1972.1477 -139.15479 -143.26288 -238.61757 -35.583933 -1972.1477 0 1195500 -1972.1487 -1972.1487 14.459793 18.633471 11.254169 13.49174 -1972.1487 0 1195600 -1972.1488 -1972.1488 2.4820562 38.741073 -3.1176003 -28.177304 -1972.1488 0 1195700 -1972.1488 -1972.1488 -0.51385084 -0.0094025067 -1.4874142 -0.044735812 -1972.1488 0 1195800 -1972.1488 -1972.1488 -0.43011932 -0.39615212 -0.10539347 -0.78881238 -1972.1488 0 1195900 -1972.1488 -1972.1488 -0.076448262 -0.15263727 -0.13106194 0.054354429 -1972.1488 0 1196000 -1972.1488 -1972.1488 0.29003644 0.43701624 0.43186395 0.001229142 -1972.1488 0 1196019 -1972.1488 -1972.1488 -0.08817787 -0.0701707 0.055501465 -0.24986438 -1972.1488 0 Loop time of 1.23127 on 1 procs for 689 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 = -1972.11067019 -1972.14877984 -1972.14877984 Force two-norm initial, final = 11.1719 0.00027112 Force max component initial, final = 9.67266 0.00021669 Final line search alpha, max atom move = 1 0.00021669 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87096 | 0.87096 | 0.87096 | 0.0 | 70.74 Neigh | 0.20276 | 0.20276 | 0.20276 | 0.0 | 16.47 Comm | 0.04912 | 0.04912 | 0.04912 | 0.0 | 3.99 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.1076 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1196019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196019 -1972.8284 -1972.8284 -3972.5662 3948.0134 -4977.9772 -10887.735 -1972.8284 0 1196100 -1972.8648 -1972.8648 -161.5726 -163.26857 -246.34193 -75.107302 -1972.8648 0 1196200 -1972.8654 -1972.8654 -53.845371 -284.94381 28.913014 94.494681 -1972.8654 0 1196300 -1972.8654 -1972.8654 -3.3510627 -3.1847771 0.31050065 -7.1789115 -1972.8654 0 1196400 -1972.8654 -1972.8654 -3.0933543 -9.7383984 -9.6775655 10.135901 -1972.8654 0 1196500 -1972.8654 -1972.8654 -0.37062425 -0.36279588 0.061376182 -0.81045305 -1972.8654 0 1196600 -1972.8654 -1972.8654 -1.0932601 -0.99498728 0.03819075 -2.3229837 -1972.8654 0 1196700 -1972.8654 -1972.8654 -0.056523069 -0.072309871 -0.031193676 -0.06606566 -1972.8654 0 1196800 -1972.8654 -1972.8654 0.0078866179 0.013523057 0.026754265 -0.016617467 -1972.8654 0 1196900 -1972.8654 -1972.8654 6.531565e-05 7.4821727e-05 3.0817713e-05 9.0307511e-05 -1972.8654 0 1197000 -1972.8654 -1972.8654 2.5465722e-06 3.3798428e-06 -5.2020749e-07 4.7800812e-06 -1972.8654 0 1197050 -1972.8654 -1972.8654 -3.7959791e-07 -3.5335472e-07 -3.6784205e-08 -7.4865481e-07 -1972.8654 0 Loop time of 2.87938 on 1 procs for 1031 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 = -1972.82844542 -1972.86543669 -1972.86543669 Force two-norm initial, final = 11.3473 7.35907e-10 Force max component initial, final = 9.43929 6.49098e-10 Final line search alpha, max atom move = 1 6.49098e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0676 | 2.0676 | 2.0676 | 0.0 | 71.81 Neigh | 0.42599 | 0.42599 | 0.42599 | 0.0 | 14.79 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 3.57 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.04 Other | | 0.2816 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 1197050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197050 -1973.4107 -1973.4107 -3108.175 4669.0229 -5448.088 -8545.46 -1973.4107 0 1197100 -1973.4332 -1973.4332 -33.221335 -359.38573 126.6866 133.03513 -1973.4332 0 1197200 -1973.4346 -1973.4346 47.49809 13.473805 85.848288 43.172177 -1973.4346 0 1197300 -1973.4346 -1973.4346 -3.3053913 42.185392 -17.404265 -34.697302 -1973.4346 0 1197400 -1973.4346 -1973.4346 3.8133204 4.8414569 7.4840656 -0.88556121 -1973.4346 0 1197500 -1973.4346 -1973.4346 0.48121537 -2.0458134 3.2703278 0.21913172 -1973.4346 0 1197600 -1973.4346 -1973.4346 0.085385418 0.0090877422 0.17103727 0.076031246 -1973.4346 0 1197700 -1973.4346 -1973.4346 0.00013792627 0.00032098978 0.00012026806 -2.7479017e-05 -1973.4346 0 1197800 -1973.4346 -1973.4346 8.936809e-08 -1.326099e-05 8.0802473e-06 5.4488473e-06 -1973.4346 0 1197819 -1973.4346 -1973.4346 -3.1776669e-07 7.0694052e-06 -7.141577e-06 -8.8112827e-07 -1973.4346 0 Loop time of 1.78131 on 1 procs for 769 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 = -1973.41068708 -1973.43461491 -1973.43461491 Force two-norm initial, final = 9.97741 9.14509e-09 Force max component initial, final = 7.40684 6.18999e-09 Final line search alpha, max atom move = 1 6.18999e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 70.71 Neigh | 0.29619 | 0.29619 | 0.29619 | 0.0 | 16.63 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 5.62 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.05 Other | | 0.1244 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 206 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 : 1197819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197819 -1973.6779 -1973.6779 -1348.2388 5351.6643 -5546.5734 -3849.8075 -1973.6779 0 1197900 -1973.6835 -1973.6835 167.44723 -143.28196 362.81001 282.81364 -1973.6835 0 1198000 -1973.6836 -1973.6836 1.6898018 8.8763718 1.6915878 -5.4985542 -1973.6836 0 1198100 -1973.6836 -1973.6836 -0.92603719 -2.0652847 0.7734054 -1.4862322 -1973.6836 0 1198200 -1973.6836 -1973.6836 0.0055438812 0.018786468 0.052962918 -0.055117742 -1973.6836 0 1198300 -1973.6836 -1973.6836 0.00058721132 0.00015587011 0.00072528227 0.00088048158 -1973.6836 0 1198400 -1973.6836 -1973.6836 -8.5973257e-05 -8.4660427e-05 -9.4140552e-05 -7.9118791e-05 -1973.6836 0 1198500 -1973.6836 -1973.6836 2.9835371e-07 7.3251902e-07 1.7897664e-06 -1.6272243e-06 -1973.6836 0 1198600 -1973.6836 -1973.6836 8.1489442e-08 -1.8990869e-07 8.9264486e-07 -4.5826784e-07 -1973.6836 0 1198637 -1973.6836 -1973.6836 -7.0068182e-09 -2.1292975e-08 2.0987973e-10 6.2640535e-11 -1973.6836 0 Loop time of 2.06562 on 1 procs for 818 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 = -1973.67788106 -1973.68363137 -1973.68363137 Force two-norm initial, final = 7.54848 3.53317e-11 Force max component initial, final = 4.80665 1.84464e-11 Final line search alpha, max atom move = 1 1.84464e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5612 | 1.5612 | 1.5612 | 0.0 | 75.58 Neigh | 0.26265 | 0.26265 | 0.26265 | 0.0 | 12.72 Comm | 0.067804 | 0.067804 | 0.067804 | 0.0 | 3.28 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.04 Other | | 0.1729 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 146 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 : 1198637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198637 -1973.4499 -1973.4499 1369.9725 5755.3094 -5151.3406 3505.9488 -1973.4499 0 1198700 -1973.4544 -1973.4544 -30.603799 48.644407 -272.45843 132.00262 -1973.4544 0 1198800 -1973.4545 -1973.4545 13.27596 -65.627705 26.594302 78.861281 -1973.4545 0 1198900 -1973.4546 -1973.4546 0.12495183 -1.1447668 -0.12929863 1.6489209 -1973.4546 0 1199000 -1973.4546 -1973.4546 0.069174996 0.13822945 0.22325233 -0.1539568 -1973.4546 0 1199100 -1973.4546 -1973.4546 5.617885e-05 -0.00013985434 -8.3348274e-05 0.00039173916 -1973.4546 0 1199200 -1973.4546 -1973.4546 1.102989e-06 1.4002864e-06 1.1482309e-06 7.6044957e-07 -1973.4546 0 1199300 -1973.4546 -1973.4546 -6.1149495e-08 3.2411763e-07 -1.3247565e-07 -3.7509046e-07 -1973.4546 0 1199363 -1973.4546 -1973.4546 -8.8731591e-09 -1.6554291e-08 -9.8107611e-09 -2.5442557e-10 -1973.4546 0 Loop time of 1.32808 on 1 procs for 726 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 = -1973.44989117 -1973.45455054 -1973.45455054 Force two-norm initial, final = 7.41986 2.84146e-11 Force max component initial, final = 4.98716 1.43429e-11 Final line search alpha, max atom move = 1 1.43429e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95151 | 0.95151 | 0.95151 | 0.0 | 71.65 Neigh | 0.16364 | 0.16364 | 0.16364 | 0.0 | 12.32 Comm | 0.077932 | 0.077932 | 0.077932 | 0.0 | 5.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.06 Other | | 0.1341 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1199363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199363 -1972.6421 -1972.6421 4603.3352 5572.7533 -4305.5355 12542.788 -1972.6421 0 1199400 -1972.6836 -1972.6836 -719.26909 -344.43632 -288.72832 -1524.6426 -1972.6836 0 1199500 -1972.687 -1972.687 37.691891 -193.87501 255.21421 51.736478 -1972.687 0 1199600 -1972.6873 -1972.6873 23.561498 36.303356 65.590565 -31.209428 -1972.6873 0 1199700 -1972.6873 -1972.6873 0.27240997 -0.12407487 -0.27015127 1.211456 -1972.6873 0 1199800 -1972.6873 -1972.6873 -0.83193723 -1.0380688 0.081577551 -1.5393205 -1972.6873 0 1199900 -1972.6873 -1972.6873 -0.13148083 -0.050302651 -0.59079627 0.24665643 -1972.6873 0 1200000 -1972.6873 -1972.6873 0.77711436 0.22240001 1.2190145 0.88992858 -1972.6873 0 1200100 -1972.6873 -1972.6873 -0.19524446 -0.36765365 -0.11206293 -0.1060168 -1972.6873 0 1200123 -1972.6873 -1972.6873 -0.0059221842 -0.030591889 -0.021569847 0.034395183 -1972.6873 0 Loop time of 1.67812 on 1 procs for 760 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 = -1972.64210076 -1972.6872719 -1972.6872719 Force two-norm initial, final = 12.9808 8.11006e-05 Force max component initial, final = 10.8695 2.98045e-05 Final line search alpha, max atom move = 1 2.98045e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.235 | 1.235 | 1.235 | 0.0 | 73.59 Neigh | 0.22569 | 0.22569 | 0.22569 | 0.0 | 13.45 Comm | 0.0693 | 0.0693 | 0.0693 | 0.0 | 4.13 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.05 Other | | 0.1471 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 1200123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200123 -1971.3453 -1971.3453 7615.7944 4821.4873 -3151.8705 21177.766 -1971.3453 0 1200200 -1971.4619 -1971.4619 591.61578 1950.4259 88.189858 -263.76846 -1971.4619 0 1200300 -1971.4644 -1971.4644 -25.874846 30.232136 -6.0977109 -101.75896 -1971.4644 0 1200400 -1971.4645 -1971.4645 -1.7510387 -9.0013556 6.2566063 -2.5083668 -1971.4645 0 1200500 -1971.4645 -1971.4645 -16.61063 -14.780235 -8.0440212 -27.007634 -1971.4645 0 1200600 -1971.4645 -1971.4645 -0.24902779 0.0096029847 0.24384095 -1.0005273 -1971.4645 0 1200700 -1971.4645 -1971.4645 -0.044563191 0.10093602 0.24650704 -0.48113263 -1971.4645 0 1200800 -1971.4645 -1971.4645 -6.3374863e-05 0.0043127378 -0.014779449 0.010276587 -1971.4645 0 1200900 -1971.4645 -1971.4645 0.00062350345 -0.0013431339 0.0044879203 -0.001274276 -1971.4645 0 1201000 -1971.4645 -1971.4645 -6.8576222e-06 -2.2526029e-05 3.9227452e-05 -3.7274289e-05 -1971.4645 0 1201100 -1971.4645 -1971.4645 -5.3607937e-08 -4.7045027e-08 -3.6290523e-08 -7.748826e-08 -1971.4645 0 1201171 -1971.4645 -1971.4645 -3.3168545e-08 -5.9549843e-08 -2.0313837e-08 -1.9641954e-08 -1971.4645 0 Loop time of 2.78668 on 1 procs for 1048 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 = -1971.34526273 -1971.46453985 -1971.46453985 Force two-norm initial, final = 19.9679 7.63389e-11 Force max component initial, final = 18.3572 5.16399e-11 Final line search alpha, max atom move = 1 5.16399e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1003 | 2.1003 | 2.1003 | 0.0 | 75.37 Neigh | 0.309 | 0.309 | 0.309 | 0.0 | 11.09 Comm | 0.072335 | 0.072335 | 0.072335 | 0.0 | 2.60 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.04 Other | | 0.3036 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1201171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201171 -1969.7738 -1969.7738 9693.9773 3548.3188 -2047.2152 27580.828 -1969.7738 0 1201200 -1969.9498 -1969.9498 -166.99644 -167.95725 -824.0737 491.04164 -1969.9498 0 1201300 -1969.962 -1969.962 158.76358 78.405914 228.55114 169.3337 -1969.962 0 1201400 -1969.9623 -1969.9623 -25.724039 -33.861727 7.3250719 -50.63546 -1969.9623 0 1201500 -1969.9624 -1969.9624 -1.4636548 -1.318397 1.6343102 -4.7068775 -1969.9624 0 1201600 -1969.9624 -1969.9624 -4.8140196 -6.7897216 -4.5016532 -3.150684 -1969.9624 0 1201700 -1969.9624 -1969.9624 -0.88512141 -1.0129191 -0.41608802 -1.2263571 -1969.9624 0 1201800 -1969.9624 -1969.9624 0.34603913 0.37868697 0.28236418 0.37706626 -1969.9624 0 1201900 -1969.9624 -1969.9624 0.066338318 0.13792594 0.14229905 -0.081210031 -1969.9624 0 1202000 -1969.9624 -1969.9624 0.0011723231 0.0036925627 0.0084813491 -0.0086569424 -1969.9624 0 1202100 -1969.9624 -1969.9624 1.2546013e-05 0.00025416051 -0.00022054 4.0175303e-06 -1969.9624 0 1202200 -1969.9624 -1969.9624 -2.6765706e-06 -2.196576e-06 -2.7149447e-06 -3.1181912e-06 -1969.9624 0 1202280 -1969.9624 -1969.9624 3.4230223e-08 -2.8664524e-08 7.1516009e-08 5.9839183e-08 -1969.9624 0 Loop time of 2.32523 on 1 procs for 1109 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 = -1969.77379415 -1969.96236187 -1969.96236187 Force two-norm initial, final = 25.3922 1.01064e-10 Force max component initial, final = 23.9173 6.20518e-11 Final line search alpha, max atom move = 1 6.20518e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7286 | 1.7286 | 1.7286 | 0.0 | 74.34 Neigh | 0.2587 | 0.2587 | 0.2587 | 0.0 | 11.13 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 4.77 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.05 Other | | 0.2255 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 234 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 : 1202280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202280 -1968.1404 -1968.1404 10463.408 2126.8234 -1190.1273 30453.528 -1968.1404 0 1202300 -1968.3372 -1968.3372 1537.8679 -1459.4713 4091.3817 1981.6933 -1968.3372 0 1202400 -1968.3627 -1968.3627 -16.743952 -40.212852 -39.164966 29.145962 -1968.3627 0 1202500 -1968.3629 -1968.3629 8.9387161 8.673902 -4.8157541 22.958 -1968.3629 0 1202600 -1968.3629 -1968.3629 -26.080958 2.7673488 -27.084243 -53.92598 -1968.3629 0 1202700 -1968.3629 -1968.3629 -0.73160064 1.5123587 -1.5012444 -2.2059162 -1968.3629 0 1202800 -1968.3629 -1968.3629 0.068918507 0.012445682 0.013759054 0.18055078 -1968.3629 0 1202900 -1968.3629 -1968.3629 1.0508676e-05 -2.7967589e-05 5.0833456e-05 8.6601616e-06 -1968.3629 0 1203000 -1968.3629 -1968.3629 -5.9927494e-07 -1.0036954e-06 -5.1428067e-07 -2.7984874e-07 -1968.3629 0 1203082 -1968.3629 -1968.3629 -6.3257934e-09 -1.285834e-08 -1.6837787e-08 1.0718747e-08 -1968.3629 0 Loop time of 1.94897 on 1 procs for 802 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 = -1968.14044326 -1968.36288013 -1968.36288013 Force two-norm initial, final = 27.8301 4.75249e-11 Force max component initial, final = 26.4225 1.46174e-11 Final line search alpha, max atom move = 1 1.46174e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3532 | 1.3532 | 1.3532 | 0.0 | 69.43 Neigh | 0.30609 | 0.30609 | 0.30609 | 0.0 | 15.71 Comm | 0.082911 | 0.082911 | 0.082911 | 0.0 | 4.25 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.05 Other | | 0.2057 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 236 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 : 1203082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203082 -1966.5798 -1966.5798 10325.147 799.49953 -585.70856 30761.65 -1966.5798 0 1203100 -1966.7743 -1966.7743 -2169.5315 706.5692 -609.37909 -6605.7847 -1966.7743 0 1203200 -1966.8005 -1966.8005 455.53772 1522.702 -529.62302 373.53417 -1966.8005 0 1203300 -1966.8012 -1966.8012 27.653592 -20.400609 76.71243 26.648954 -1966.8012 0 1203400 -1966.8012 -1966.8012 -2.5986804 -3.8083332 -2.6053298 -1.3823783 -1966.8012 0 1203500 -1966.8012 -1966.8012 1.1243729 2.1809006 0.08284704 1.109371 -1966.8012 0 1203600 -1966.8012 -1966.8012 0.036462407 -0.23372745 -0.0082678268 0.3513825 -1966.8012 0 1203700 -1966.8012 -1966.8012 0.10960272 0.11305464 -0.089044356 0.30479788 -1966.8012 0 1203800 -1966.8012 -1966.8012 -0.0014771969 -0.0023466621 -0.0026282389 0.00054331029 -1966.8012 0 1203900 -1966.8012 -1966.8012 -8.842339e-07 -1.2075965e-06 -1.5377987e-06 9.2693467e-08 -1966.8012 0 1203908 -1966.8012 -1966.8012 -1.265282e-07 1.154211e-06 9.2467121e-07 -2.4584669e-06 -1966.8012 0 Loop time of 1.53629 on 1 procs for 826 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 = -1966.5797514 -1966.80119719 -1966.80119719 Force two-norm initial, final = 28.0169 3.25457e-09 Force max component initial, final = 26.7057 2.13417e-09 Final line search alpha, max atom move = 1 2.13417e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 68.86 Neigh | 0.27053 | 0.27053 | 0.27053 | 0.0 | 17.61 Comm | 0.082728 | 0.082728 | 0.082728 | 0.0 | 5.38 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.05 Other | | 0.1241 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 1203908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203908 -1965.1624 -1965.1624 9633.436 -54.873959 -210.13456 29165.317 -1965.1624 0 1204000 -1965.3567 -1965.3567 -106.75337 -345.32672 121.6465 -96.579892 -1965.3567 0 1204100 -1965.3588 -1965.3588 -54.333449 -136.76473 -65.64768 39.412058 -1965.3588 0 1204200 -1965.3589 -1965.3589 5.0523093 -1.3083231 24.405429 -7.9401775 -1965.3589 0 1204300 -1965.3589 -1965.3589 -10.635229 -18.377628 -22.145713 8.617654 -1965.3589 0 1204400 -1965.3589 -1965.3589 -0.004019526 -0.027355288 0.034932817 -0.019636107 -1965.3589 0 1204500 -1965.3589 -1965.3589 -0.0017632907 0.0022223007 -0.0017602879 -0.0057518849 -1965.3589 0 1204600 -1965.3589 -1965.3589 -5.7739218e-05 1.505488e-05 -0.00020842448 2.0151946e-05 -1965.3589 0 1204700 -1965.3589 -1965.3589 8.2196642e-08 8.0509449e-08 9.5325513e-08 7.0754963e-08 -1965.3589 0 1204772 -1965.3589 -1965.3589 -9.1656232e-09 -1.3118957e-10 6.2637114e-10 -2.7992051e-08 -1965.3589 0 Loop time of 2.40522 on 1 procs for 864 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 = -1965.16235914 -1965.35887896 -1965.35887896 Force two-norm initial, final = 26.5299 4.01009e-11 Force max component initial, final = 25.3355 2.43153e-11 Final line search alpha, max atom move = 1 2.43153e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7367 | 1.7367 | 1.7367 | 0.0 | 72.21 Neigh | 0.31444 | 0.31444 | 0.31444 | 0.0 | 13.07 Comm | 0.13735 | 0.13735 | 0.13735 | 0.0 | 5.71 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.04 Other | | 0.2155 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 187 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 : 1204772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204772 -1963.9114 -1963.9114 8620.799 -664.38913 -57.555985 26584.342 -1963.9114 0 1204800 -1964.0599 -1964.0599 -19.622734 32.780196 438.73161 -530.38001 -1964.0599 0 1204900 -1964.0734 -1964.0734 -412.7943 -987.95818 -648.58201 398.15727 -1964.0734 0 1205000 -1964.0738 -1964.0738 16.283844 -5.7678054 76.50468 -21.885342 -1964.0738 0 1205100 -1964.0738 -1964.0738 5.6187378 -35.074624 21.81293 30.117907 -1964.0738 0 1205200 -1964.0738 -1964.0738 1.078384 2.488091 2.8187793 -2.0717182 -1964.0738 0 1205300 -1964.0738 -1964.0738 -0.8495591 -0.084227825 1.2472846 -3.711734 -1964.0738 0 1205400 -1964.0738 -1964.0738 0.53883201 1.213558 1.1588557 -0.7559177 -1964.0738 0 1205500 -1964.0738 -1964.0738 0.0089581095 -0.1040648 -0.040839046 0.17177818 -1964.0738 0 1205600 -1964.0738 -1964.0738 -0.06058408 -0.12293928 0.084732886 -0.14354585 -1964.0738 0 1205649 -1964.0738 -1964.0738 0.073552661 0.098570576 0.098784708 0.023302699 -1964.0738 0 Loop time of 3.00924 on 1 procs for 877 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 = -1963.91136079 -1964.07384854 -1964.07384854 Force two-norm initial, final = 24.1655 0.000165377 Force max component initial, final = 23.1072 8.59074e-05 Final line search alpha, max atom move = 1 8.59074e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.137 | 2.137 | 2.137 | 0.0 | 71.01 Neigh | 0.53717 | 0.53717 | 0.53717 | 0.0 | 17.85 Comm | 0.10402 | 0.10402 | 0.10402 | 0.0 | 3.46 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.04 Other | | 0.2296 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 279 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205649 -1964.2683 -1964.2683 -1234.8856 -360.49038 361.78982 -3705.9563 -1964.2683 0 1205700 -1964.2718 -1964.2718 246.83644 -229.04477 703.15638 266.39771 -1964.2718 0 1205800 -1964.272 -1964.272 7.6665818 2.1765611 12.327908 8.4952761 -1964.272 0 1205900 -1964.272 -1964.272 -5.923514 -4.2459855 -9.8596119 -3.6649447 -1964.272 0 1206000 -1964.272 -1964.272 0.085186694 0.21668752 0.13626794 -0.097395377 -1964.272 0 1206100 -1964.272 -1964.272 -0.028815167 0.033312624 -0.16706094 0.047302814 -1964.272 0 1206200 -1964.272 -1964.272 0.0074950734 -0.0080729314 -0.034850184 0.065408336 -1964.272 0 1206300 -1964.272 -1964.272 0.013133019 0.011172359 0.011193605 0.017033094 -1964.272 0 1206400 -1964.272 -1964.272 4.0781029e-05 2.638729e-05 8.4105808e-06 8.7545215e-05 -1964.272 0 1206500 -1964.272 -1964.272 4.7933307e-07 4.1026261e-07 1.4838863e-06 -4.5614975e-07 -1964.272 0 1206600 -1964.272 -1964.272 2.8913844e-08 4.3210526e-08 5.5749334e-08 -1.221833e-08 -1964.272 0 1206618 -1964.272 -1964.272 1.2116908e-08 -1.2082251e-07 2.2041886e-07 -6.3245629e-08 -1964.272 0 Loop time of 2.36396 on 1 procs for 969 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 = -1964.26828828 -1964.2719693 -1964.2719693 Force two-norm initial, final = 3.39379 2.27714e-10 Force max component initial, final = 3.22305 1.91679e-10 Final line search alpha, max atom move = 1 1.91679e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8062 | 1.8062 | 1.8062 | 0.0 | 76.40 Neigh | 0.22825 | 0.22825 | 0.22825 | 0.0 | 9.66 Comm | 0.085492 | 0.085492 | 0.085492 | 0.0 | 3.62 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.05 Other | | 0.2425 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 120 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 : 1206618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206618 -1963.034 -1963.034 7529.0414 -896.34706 114.201 23369.27 -1963.034 0 1206700 -1963.1571 -1963.1571 -394.06759 -286.722 -544.40863 -351.07215 -1963.1571 0 1206800 -1963.1595 -1963.1595 20.270339 -92.864936 129.86895 23.807001 -1963.1595 0 1206900 -1963.1596 -1963.1596 -2.0861317 12.124839 -8.7465858 -9.6366482 -1963.1596 0 1207000 -1963.1596 -1963.1596 -17.320556 -9.7896768 -13.497794 -28.674198 -1963.1596 0 1207100 -1963.1596 -1963.1596 0.32767291 -2.0319063 1.2696894 1.7452356 -1963.1596 0 1207200 -1963.1596 -1963.1596 0.0550604 -0.052104173 0.086360881 0.13092449 -1963.1596 0 1207300 -1963.1596 -1963.1596 0.026479841 -0.066578158 -0.031184205 0.17720189 -1963.1596 0 1207400 -1963.1596 -1963.1596 -0.0040775802 -0.0044500952 -0.0031176335 -0.0046650118 -1963.1596 0 1207500 -1963.1596 -1963.1596 9.8827326e-05 0.00010066376 0.00010056062 9.5257593e-05 -1963.1596 0 1207595 -1963.1596 -1963.1596 2.1489297e-07 4.8690795e-08 1.9969145e-07 3.9629667e-07 -1963.1596 0 Loop time of 3.12163 on 1 procs for 977 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 = -1963.03404245 -1963.15955958 -1963.15955958 Force two-norm initial, final = 21.2346 4.03398e-10 Force max component initial, final = 20.3223 3.44623e-10 Final line search alpha, max atom move = 1 3.44623e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2612 | 2.2612 | 2.2612 | 0.0 | 72.44 Neigh | 0.38408 | 0.38408 | 0.38408 | 0.0 | 12.30 Comm | 0.11531 | 0.11531 | 0.11531 | 0.0 | 3.69 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.04 Other | | 0.3596 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 244 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 : 1207595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207595 -1962.1248 -1962.1248 6291.5881 -1183.2742 128.84961 19929.189 -1962.1248 0 1207600 -1962.1826 -1962.1826 -11401.215 -10691.602 -9345.2386 -14166.803 -1962.1826 0 1207700 -1962.2161 -1962.2161 -459.72452 -460.07407 -518.97841 -400.12109 -1962.2161 0 1207800 -1962.2172 -1962.2172 20.957934 12.100014 95.044687 -44.2709 -1962.2172 0 1207900 -1962.2172 -1962.2172 -4.0972882 33.182237 -34.61375 -10.860352 -1962.2172 0 1208000 -1962.2172 -1962.2172 1.1530921 1.9184469 0.99035526 0.55047412 -1962.2172 0 1208100 -1962.2172 -1962.2172 -0.26603699 -0.12011134 -0.7962946 0.11829498 -1962.2172 0 1208111 -1962.2172 -1962.2172 0.22305627 0.2914104 0.76241959 -0.38466116 -1962.2172 0 Loop time of 1.19232 on 1 procs for 516 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 = -1962.12483198 -1962.21722643 -1962.21722643 Force two-norm initial, final = 18.122 0.00107869 Force max component initial, final = 17.3395 0.000663609 Final line search alpha, max atom move = 1 0.000663609 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75866 | 0.75866 | 0.75866 | 0.0 | 63.63 Neigh | 0.25589 | 0.25589 | 0.25589 | 0.0 | 21.46 Comm | 0.043215 | 0.043215 | 0.043215 | 0.0 | 3.62 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.05 Other | | 0.1338 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 216 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 : 1208111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208111 -1961.376 -1961.376 5187.6117 -1206.3397 215.89311 16553.282 -1961.376 0 1208200 -1961.4399 -1961.4399 340.11152 861.47104 96.9047 61.958826 -1961.4399 0 1208300 -1961.4404 -1961.4404 -30.482321 -28.919249 -23.159372 -39.368344 -1961.4404 0 1208400 -1961.4404 -1961.4404 -7.1577588 -0.47654884 -12.282856 -8.713872 -1961.4404 0 1208500 -1961.4404 -1961.4404 -1.8864019 -2.6366695 0.15729264 -3.1798289 -1961.4404 0 1208600 -1961.4404 -1961.4404 0.13886074 -0.11226172 0.80331055 -0.2744666 -1961.4404 0 1208700 -1961.4404 -1961.4404 -0.16692876 -0.44685845 0.054225006 -0.10815284 -1961.4404 0 1208800 -1961.4404 -1961.4404 0.014537795 0.062282629 -0.11714442 0.098475175 -1961.4404 0 1208900 -1961.4404 -1961.4404 6.683443e-05 6.2581961e-05 0.00040984858 -0.00027192725 -1961.4404 0 1209000 -1961.4404 -1961.4404 -2.1786848e-07 -6.0825251e-07 -5.2754735e-07 4.8219443e-07 -1961.4404 0 1209079 -1961.4404 -1961.4404 3.8352395e-08 6.5524304e-08 8.8401513e-08 -3.8868633e-08 -1961.4404 0 Loop time of 2.39379 on 1 procs for 968 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 = -1961.37599017 -1961.44038467 -1961.44038467 Force two-norm initial, final = 15.0591 1.0449e-10 Force max component initial, final = 14.4086 7.69738e-11 Final line search alpha, max atom move = 1 7.69738e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8146 | 1.8146 | 1.8146 | 0.0 | 75.81 Neigh | 0.21171 | 0.21171 | 0.21171 | 0.0 | 8.84 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 6.00 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.05 Other | | 0.2224 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59915 ave 59915 max 59915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59915 Ave neighs/atom = 516.509 Neighbor list builds = 193 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 : 1209079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209079 -1960.7797 -1960.7797 4129.4294 -1031.3055 171.27216 13248.322 -1960.7797 0 1209100 -1960.8166 -1960.8166 319.58534 522.18791 169.56551 267.0026 -1960.8166 0 1209200 -1960.8214 -1960.8214 39.023648 54.017712 -76.68561 139.73884 -1960.8214 0 1209300 -1960.8215 -1960.8215 4.5136627 2.9630073 2.4682071 8.1097736 -1960.8215 0 1209400 -1960.8215 -1960.8215 -12.140306 -18.39469 -3.4324157 -14.593811 -1960.8215 0 1209500 -1960.8215 -1960.8215 -0.32335408 -0.67487013 0.24341895 -0.53861107 -1960.8215 0 1209600 -1960.8215 -1960.8215 -0.093020851 0.053015844 0.15845622 -0.49053461 -1960.8215 0 1209700 -1960.8215 -1960.8215 -0.065773126 -0.14015488 -0.33071627 0.27355178 -1960.8215 0 1209800 -1960.8215 -1960.8215 0.2694329 0.29096551 0.33224092 0.18509225 -1960.8215 0 1209900 -1960.8215 -1960.8215 -0.0064373024 -0.0033400358 -0.006386059 -0.0095858124 -1960.8215 0 1210000 -1960.8215 -1960.8215 -0.010669184 -0.019560572 -0.013826689 0.0013797095 -1960.8215 0 1210100 -1960.8215 -1960.8215 0.0013809033 0.0008082519 -0.0025354181 0.0058698761 -1960.8215 0 1210150 -1960.8215 -1960.8215 -0.00019059209 -0.0001523278 -0.00023052437 -0.0001889241 -1960.8215 0 Loop time of 2.32557 on 1 procs for 1071 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 = -1960.77971447 -1960.82145791 -1960.82145791 Force two-norm initial, final = 12.0512 4.18756e-07 Force max component initial, final = 11.5362 2.00788e-07 Final line search alpha, max atom move = 1 2.00788e-07 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7894 | 1.7894 | 1.7894 | 0.0 | 76.94 Neigh | 0.18418 | 0.18418 | 0.18418 | 0.0 | 7.92 Comm | 0.078866 | 0.078866 | 0.078866 | 0.0 | 3.39 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.05 Other | | 0.2718 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 1210150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210150 -1960.3295 -1960.3295 2974.8472 -1026.1524 70.736131 9879.9579 -1960.3295 0 1210200 -1960.3522 -1960.3522 73.832207 -310.41108 399.13363 132.77407 -1960.3522 0 1210300 -1960.3534 -1960.3534 20.899837 14.084904 42.306918 6.3076878 -1960.3534 0 1210400 -1960.3535 -1960.3535 -6.313619 -10.68649 -14.007514 5.7531471 -1960.3535 0 1210500 -1960.3535 -1960.3535 1.1837753 1.736879 2.2917267 -0.47727978 -1960.3535 0 1210600 -1960.3535 -1960.3535 -0.15615526 0.0039732288 -0.37672065 -0.095718374 -1960.3535 0 1210700 -1960.3535 -1960.3535 -0.067342806 -0.037670078 -0.052577914 -0.11178043 -1960.3535 0 1210800 -1960.3535 -1960.3535 -0.022197616 -0.039172694 0.0041321271 -0.03155228 -1960.3535 0 1210900 -1960.3535 -1960.3535 -0.0011615533 -0.0012730932 -0.001001826 -0.0012097408 -1960.3535 0 1211000 -1960.3535 -1960.3535 -1.6627556e-07 -7.0365805e-07 -2.4487295e-06 2.6535609e-06 -1960.3535 0 1211021 -1960.3535 -1960.3535 -1.1442469e-07 -5.099855e-08 -2.3610803e-07 -5.6167484e-08 -1960.3535 0 Loop time of 2.77677 on 1 procs for 871 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 = -1960.32951394 -1960.35346831 -1960.35346831 Force two-norm initial, final = 9.01158 4.93312e-10 Force max component initial, final = 8.60579 2.05701e-10 Final line search alpha, max atom move = 1 2.05701e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9787 | 1.9787 | 1.9787 | 0.0 | 71.26 Neigh | 0.35899 | 0.35899 | 0.35899 | 0.0 | 12.93 Comm | 0.090555 | 0.090555 | 0.090555 | 0.0 | 3.26 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.04 Other | | 0.3473 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1211021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211021 -1960.0185 -1960.0185 2074.7292 -656.37824 8.0557884 6872.51 -1960.0185 0 1211100 -1960.0298 -1960.0298 90.628165 13.537635 -207.56367 465.91053 -1960.0298 0 1211200 -1960.0301 -1960.0301 1.0665131 -1.491128 -1.637969 6.3286362 -1960.0301 0 1211300 -1960.0301 -1960.0301 -2.6748709 -6.0446234 -3.001243 1.0212538 -1960.0301 0 1211400 -1960.0301 -1960.0301 -0.50163999 -0.50030947 -1.4408637 0.43625318 -1960.0301 0 1211500 -1960.0301 -1960.0301 -0.026982786 -0.0094269368 -0.037545314 -0.033976106 -1960.0301 0 1211600 -1960.0301 -1960.0301 -0.17065175 -0.053178653 -0.27685267 -0.18192393 -1960.0301 0 1211700 -1960.0301 -1960.0301 -0.040652763 -0.03717834 -0.037880023 -0.046899927 -1960.0301 0 1211714 -1960.0301 -1960.0301 -0.075559241 -0.13925852 -0.051227216 -0.036191984 -1960.0301 0 Loop time of 1.48293 on 1 procs for 693 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 = -1960.01849215 -1960.03009134 -1960.03009134 Force two-norm initial, final = 6.25832 0.000146618 Force max component initial, final = 5.98758 0.000121348 Final line search alpha, max atom move = 1 0.000121348 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 75.37 Neigh | 0.16632 | 0.16632 | 0.16632 | 0.0 | 11.22 Comm | 0.04688 | 0.04688 | 0.04688 | 0.0 | 3.16 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.05 Other | | 0.1511 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211714 -1959.8419 -1959.8419 1164.7933 -375.35945 47.23282 3822.5067 -1959.8419 0 1211800 -1959.8455 -1959.8455 -229.64265 137.02653 -485.96795 -339.98654 -1959.8455 0 1211900 -1959.8456 -1959.8456 -22.568936 2.2249103 -46.276103 -23.655615 -1959.8456 0 1212000 -1959.8456 -1959.8456 -2.7549364 -7.7278957 0.91969809 -1.4566117 -1959.8456 0 1212100 -1959.8456 -1959.8456 0.24200506 0.88602821 1.3552106 -1.5152236 -1959.8456 0 1212200 -1959.8456 -1959.8456 -0.63996822 -1.8406078 -0.22693413 0.14763729 -1959.8456 0 1212300 -1959.8456 -1959.8456 -0.018146243 -0.02873662 -0.0088022385 -0.016899869 -1959.8456 0 1212400 -1959.8456 -1959.8456 0.0022166524 0.0052084616 0.0024657589 -0.0010242631 -1959.8456 0 1212500 -1959.8456 -1959.8456 -3.9476067e-06 1.1507054e-06 -9.1731667e-06 -3.8203589e-06 -1959.8456 0 1212540 -1959.8456 -1959.8456 -3.0777403e-07 5.2216671e-07 3.0647663e-08 -1.4761365e-06 -1959.8456 0 Loop time of 1.76155 on 1 procs for 826 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 = -1959.84188498 -1959.84561885 -1959.84561885 Force two-norm initial, final = 3.48573 1.42129e-09 Force max component initial, final = 3.33085 1.28628e-09 Final line search alpha, max atom move = 1 1.28628e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2936 | 1.2936 | 1.2936 | 0.0 | 73.44 Neigh | 0.2194 | 0.2194 | 0.2194 | 0.0 | 12.46 Comm | 0.052474 | 0.052474 | 0.052474 | 0.0 | 2.98 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.05 Other | | 0.195 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 1212540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212540 -1959.7982 -1959.7982 397.37824 85.61964 79.436642 1027.0784 -1959.7982 0 1212600 -1959.7985 -1959.7985 -54.322596 -30.703021 -80.854504 -51.410262 -1959.7985 0 1212700 -1959.7985 -1959.7985 2.2551553 -2.7080308 10.792664 -1.3191673 -1959.7985 0 1212800 -1959.7985 -1959.7985 -0.73064264 -1.0080207 0.036176654 -1.2200839 -1959.7985 0 1212900 -1959.7985 -1959.7985 -0.22262014 -0.10572191 -0.34703319 -0.21510531 -1959.7985 0 1213000 -1959.7985 -1959.7985 0.0028798341 0.012134454 -0.017474164 0.013979212 -1959.7985 0 1213100 -1959.7985 -1959.7985 -0.00019159391 0.00015857622 -0.00047408473 -0.00025927321 -1959.7985 0 1213200 -1959.7985 -1959.7985 0.00013456535 0.00042504831 -0.00016015138 0.00013879912 -1959.7985 0 1213300 -1959.7985 -1959.7985 -4.05801e-08 2.0177346e-07 9.15039e-08 -4.1501766e-07 -1959.7985 0 1213400 -1959.7985 -1959.7985 -1.6345937e-07 -3.1839437e-07 3.993659e-08 -2.1192033e-07 -1959.7985 0 1213427 -1959.7985 -1959.7985 -4.0831009e-08 -1.6177175e-08 -7.7991564e-08 -2.8324287e-08 -1959.7985 0 Loop time of 1.70105 on 1 procs for 887 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 = -1959.79822223 -1959.79848685 -1959.79848685 Force two-norm initial, final = 0.935945 8.10417e-11 Force max component initial, final = 0.895058 6.79684e-11 Final line search alpha, max atom move = 1 6.79684e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3544 | 1.3544 | 1.3544 | 0.0 | 79.62 Neigh | 0.11689 | 0.11689 | 0.11689 | 0.0 | 6.87 Comm | 0.067445 | 0.067445 | 0.067445 | 0.0 | 3.96 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.06 Other | | 0.1612 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 73 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 : 1213427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213427 -1959.887 -1959.887 -545.42678 173.00631 -57.675221 -1751.6114 -1959.887 0 1213500 -1959.8878 -1959.8878 -10.882519 9.630792 -19.902108 -22.37624 -1959.8878 0 1213600 -1959.8878 -1959.8878 2.6310773 10.495037 -1.5421908 -1.0596141 -1959.8878 0 1213700 -1959.8878 -1959.8878 0.040718512 -0.35607272 1.2285782 -0.75034995 -1959.8878 0 1213800 -1959.8878 -1959.8878 0.16830519 -0.27305981 -0.092758203 0.87073359 -1959.8878 0 1213900 -1959.8878 -1959.8878 -0.60598266 -0.98621866 -0.64560508 -0.18612423 -1959.8878 0 1214000 -1959.8878 -1959.8878 0.46444927 0.83561113 0.56501367 -0.0072769844 -1959.8878 0 1214100 -1959.8878 -1959.8878 -0.18009059 -0.20697636 -0.16860985 -0.16468557 -1959.8878 0 1214200 -1959.8878 -1959.8878 0.013763843 0.011175618 0.010471295 0.019644616 -1959.8878 0 1214300 -1959.8878 -1959.8878 3.8798719e-05 -0.00019530148 0.00032904839 -1.7350749e-05 -1959.8878 0 1214366 -1959.8878 -1959.8878 1.3039282e-05 -4.2809254e-06 2.5670266e-05 1.7728506e-05 -1959.8878 0 Loop time of 1.88199 on 1 procs for 939 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 = -1959.88697921 -1959.88781602 -1959.88781602 Force two-norm initial, final = 1.60046 2.95146e-08 Force max component initial, final = 1.52651 2.23704e-08 Final line search alpha, max atom move = 1 2.23704e-08 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4869 | 1.4869 | 1.4869 | 0.0 | 79.01 Neigh | 0.098978 | 0.098978 | 0.098978 | 0.0 | 5.26 Comm | 0.074015 | 0.074015 | 0.074015 | 0.0 | 3.93 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.06 Other | | 0.2208 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 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 : 1214366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214366 -1960.1081 -1960.1081 -1412.5304 407.30211 -67.415269 -4577.478 -1960.1081 0 1214400 -1960.1132 -1960.1132 189.25221 316.07988 393.14033 -141.46359 -1960.1132 0 1214500 -1960.1135 -1960.1135 -24.423661 39.630192 -58.03003 -54.871145 -1960.1135 0 1214600 -1960.1136 -1960.1136 -10.899473 -1.4597068 -32.820124 1.5814105 -1960.1136 0 1214700 -1960.1136 -1960.1136 7.3733211 13.725489 -10.902379 19.296853 -1960.1136 0 1214800 -1960.1136 -1960.1136 -0.90557127 -2.1379557 1.3520338 -1.930792 -1960.1136 0 1214900 -1960.1136 -1960.1136 -0.10714872 -0.090669021 -0.20450725 -0.026269884 -1960.1136 0 1215000 -1960.1136 -1960.1136 -0.01011953 -0.007726287 -0.0017697585 -0.020862544 -1960.1136 0 1215100 -1960.1136 -1960.1136 -0.00037778612 0.0026116979 -0.0006909467 -0.0030541096 -1960.1136 0 1215200 -1960.1136 -1960.1136 0.00042680241 0.0010223475 -9.7606546e-05 0.00035566633 -1960.1136 0 1215300 -1960.1136 -1960.1136 -3.5419486e-07 8.0610564e-07 -3.6698603e-06 1.80117e-06 -1960.1136 0 1215400 -1960.1136 -1960.1136 2.0795226e-07 9.5353652e-08 2.3391273e-07 2.9459039e-07 -1960.1136 0 1215441 -1960.1136 -1960.1136 -9.2504419e-08 -8.9100468e-08 -1.5838982e-07 -3.0022966e-08 -1960.1136 0 Loop time of 2.06151 on 1 procs for 1075 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 = -1960.10805118 -1960.11355513 -1960.11355513 Force two-norm initial, final = 4.16473 1.65225e-10 Force max component initial, final = 3.98903 1.38014e-10 Final line search alpha, max atom move = 1 1.38014e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6313 | 1.6313 | 1.6313 | 0.0 | 79.13 Neigh | 0.16406 | 0.16406 | 0.16406 | 0.0 | 7.96 Comm | 0.078533 | 0.078533 | 0.078533 | 0.0 | 3.81 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.06 Other | | 0.1862 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 1215441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215441 -1960.4651 -1960.4651 -2252.8969 574.3816 -57.346701 -7275.7256 -1960.4651 0 1215500 -1960.4787 -1960.4787 -110.55741 141.93085 -117.9589 -355.6442 -1960.4787 0 1215600 -1960.4793 -1960.4793 3.198414 1.4169988 5.0007692 3.177474 -1960.4793 0 1215700 -1960.4793 -1960.4793 4.5012481 12.223134 4.403286 -3.1226752 -1960.4793 0 1215800 -1960.4793 -1960.4793 4.5599053 1.217895 6.0070142 6.4548066 -1960.4793 0 1215900 -1960.4793 -1960.4793 -0.27072579 0.039125156 -0.77002614 -0.08127639 -1960.4793 0 1216000 -1960.4793 -1960.4793 -0.087289987 0.063003879 -0.23455074 -0.090323102 -1960.4793 0 1216100 -1960.4793 -1960.4793 -0.0039764603 -0.0015960388 -0.01040663 7.3287641e-05 -1960.4793 0 1216200 -1960.4793 -1960.4793 -0.00033910545 -0.00034187323 -0.00033117001 -0.00034427311 -1960.4793 0 1216300 -1960.4793 -1960.4793 -3.5724669e-07 -1.9176689e-06 3.1748444e-07 5.2844442e-07 -1960.4793 0 1216389 -1960.4793 -1960.4793 4.1547267e-08 4.232711e-08 -7.171879e-09 8.9486569e-08 -1960.4793 0 Loop time of 2.24166 on 1 procs for 948 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 = -1960.4651271 -1960.47931546 -1960.47931546 Force two-norm initial, final = 6.61491 1.3907e-10 Force max component initial, final = 6.33967 7.79734e-11 Final line search alpha, max atom move = 1 7.79734e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7663 | 1.7663 | 1.7663 | 0.0 | 78.79 Neigh | 0.19505 | 0.19505 | 0.19505 | 0.0 | 8.70 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 4.91 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.04 Other | | 0.1689 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 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 : 1216389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216389 -1960.9639 -1960.9639 -3092.0222 809.74157 -153.08049 -9932.7277 -1960.9639 0 1216400 -1960.9853 -1960.9853 -239.83008 -1981.3199 -850.45782 2112.2875 -1960.9853 0 1216500 -1960.9907 -1960.9907 -362.3544 -824.26798 -139.64703 -123.14819 -1960.9907 0 1216600 -1960.9909 -1960.9909 -44.794723 54.410797 -56.950116 -131.84485 -1960.9909 0 1216700 -1960.9909 -1960.9909 4.340552 -2.6143063 1.0014109 14.634552 -1960.9909 0 1216800 -1960.9909 -1960.9909 -1.5475944 0.39739365 -4.3739633 -0.6662136 -1960.9909 0 1216900 -1960.9909 -1960.9909 -0.054501962 -0.0031067108 -0.084802042 -0.075597132 -1960.9909 0 1217000 -1960.9909 -1960.9909 2.8396508e-05 0.00021491484 1.9753105e-05 -0.00014947842 -1960.9909 0 1217100 -1960.9909 -1960.9909 -8.6549252e-05 -7.733036e-05 -8.2413824e-05 -9.9903573e-05 -1960.9909 0 1217174 -1960.9909 -1960.9909 2.487606e-07 -4.7778683e-08 -7.6270477e-08 8.7033097e-07 -1960.9909 0 Loop time of 1.57183 on 1 procs for 785 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 = -1960.96390446 -1960.99090033 -1960.99090033 Force two-norm initial, final = 9.03447 7.65131e-10 Force max component initial, final = 8.65322 7.58214e-10 Final line search alpha, max atom move = 1 7.58214e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 72.62 Neigh | 0.25231 | 0.25231 | 0.25231 | 0.0 | 16.05 Comm | 0.053621 | 0.053621 | 0.053621 | 0.0 | 3.41 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.05 Other | | 0.1234 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 1217174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217174 -1961.6114 -1961.6114 -3878.5145 969.0405 -136.86116 -12467.723 -1961.6114 0 1217200 -1961.6493 -1961.6493 -224.83041 -567.02699 -803.04879 695.58455 -1961.6493 0 1217300 -1961.6551 -1961.6551 178.3036 13.327564 66.100757 455.48247 -1961.6551 0 1217400 -1961.6552 -1961.6552 -8.2052725 -22.889144 -16.505824 14.77915 -1961.6552 0 1217500 -1961.6552 -1961.6552 2.3726404 1.815858 2.2144226 3.0876406 -1961.6552 0 1217600 -1961.6552 -1961.6552 -5.6858523 -2.9421181 -8.5327936 -5.5826454 -1961.6552 0 1217694 -1961.6552 -1961.6552 0.52464235 0.072407625 0.45893673 1.0425827 -1961.6552 0 Loop time of 1.1622 on 1 procs for 520 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 = -1961.61139054 -1961.65519459 -1961.65519459 Force two-norm initial, final = 11.3439 0.00100732 Force max component initial, final = 10.8589 0.000908044 Final line search alpha, max atom move = 1 0.000908044 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78932 | 0.78932 | 0.78932 | 0.0 | 67.92 Neigh | 0.24643 | 0.24643 | 0.24643 | 0.0 | 21.20 Comm | 0.042575 | 0.042575 | 0.042575 | 0.0 | 3.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.05 Other | | 0.08322 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 Neighbor list builds = 206 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 : 1217694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217694 -1962.4146 -1962.4146 -4792.7187 933.7848 -203.52002 -15108.421 -1962.4146 0 1217700 -1962.458 -1962.458 -3297.6894 -2969.6129 -5259.5867 -1663.8688 -1962.458 0 1217800 -1962.4795 -1962.4795 -593.9358 -527.48702 -453.76974 -800.55065 -1962.4795 0 1217900 -1962.4798 -1962.4798 -0.85759037 -41.001341 -30.932281 69.360851 -1962.4798 0 1218000 -1962.4798 -1962.4798 0.72745943 -1.6467007 -8.8469846 12.676064 -1962.4798 0 1218100 -1962.4798 -1962.4798 -0.065943379 -0.36182754 -0.2436742 0.4076716 -1962.4798 0 1218200 -1962.4798 -1962.4798 0.32011271 0.38147309 0.27248259 0.30638245 -1962.4798 0 1218300 -1962.4798 -1962.4798 -0.0057185542 0.023574462 0.018628156 -0.059358281 -1962.4798 0 1218400 -1962.4798 -1962.4798 0.032533836 0.030303298 0.039631023 0.027667187 -1962.4798 0 1218500 -1962.4798 -1962.4798 -0.0014419404 -0.0014973989 -0.0011365973 -0.0016918251 -1962.4798 0 1218600 -1962.4798 -1962.4798 -3.9783278e-07 7.8159717e-06 -1.8089296e-06 -7.2005404e-06 -1962.4798 0 1218700 -1962.4798 -1962.4798 -3.1244131e-07 -4.2427817e-07 -1.8764383e-07 -3.2540194e-07 -1962.4798 0 1218738 -1962.4798 -1962.4798 -6.7696154e-08 -8.443379e-08 -7.3947307e-08 -4.4707366e-08 -1962.4798 0 Loop time of 3.366 on 1 procs for 1044 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 = -1962.41460205 -1962.47984241 -1962.47984241 Force two-norm initial, final = 13.731 1.65326e-10 Force max component initial, final = 13.1545 7.34823e-11 Final line search alpha, max atom move = 1 7.34823e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.584 | 2.584 | 2.584 | 0.0 | 76.77 Neigh | 0.35759 | 0.35759 | 0.35759 | 0.0 | 10.62 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 3.36 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.03 Other | | 0.31 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 1218738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218738 -1963.3807 -1963.3807 -5609.9152 910.97178 -170.45612 -17570.261 -1963.3807 0 1218800 -1963.4677 -1963.4677 -117.74103 -220.71476 -159.39613 26.887787 -1963.4677 0 1218900 -1963.4711 -1963.4711 -138.6054 -136.60927 -172.59025 -106.61668 -1963.4711 0 1219000 -1963.4711 -1963.4711 -47.373785 -4.2267689 -88.28017 -49.614416 -1963.4711 0 1219100 -1963.4711 -1963.4711 1.6217073 1.088046 1.0477978 2.7292781 -1963.4711 0 1219200 -1963.4711 -1963.4711 -0.015647187 0.00080830049 -0.12087026 0.073120397 -1963.4711 0 1219300 -1963.4711 -1963.4711 -0.00011405751 -0.00094556275 -0.0010706627 0.0016740529 -1963.4711 0 1219400 -1963.4711 -1963.4711 -0.00059825015 -0.00022964092 3.4467455e-05 -0.001599577 -1963.4711 0 1219409 -1963.4711 -1963.4711 -1.3285322e-05 2.3967734e-05 -2.0367885e-05 -4.3455815e-05 -1963.4711 0 Loop time of 2.54263 on 1 procs for 671 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 = -1963.38068151 -1963.47107821 -1963.47107821 Force two-norm initial, final = 15.9655 1.3007e-07 Force max component initial, final = 15.292 3.78211e-08 Final line search alpha, max atom move = 1 3.78211e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6486 | 1.6486 | 1.6486 | 0.0 | 64.84 Neigh | 0.51285 | 0.51285 | 0.51285 | 0.0 | 20.17 Comm | 0.13132 | 0.13132 | 0.13132 | 0.0 | 5.16 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.03 Other | | 0.2488 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 214 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 : 1219409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219409 -1964.5135 -1964.5135 -6454.8865 686.58564 -162.35921 -19888.886 -1964.5135 0 1219500 -1964.6277 -1964.6277 13.646643 450.08005 -398.87853 -10.261588 -1964.6277 0 1219600 -1964.632 -1964.632 132.63569 304.57623 25.540501 67.79034 -1964.632 0 1219700 -1964.632 -1964.632 1.6800186 -10.8595 18.512899 -2.613344 -1964.632 0 1219800 -1964.632 -1964.632 -12.603903 9.537754 -25.454321 -21.895142 -1964.632 0 1219900 -1964.632 -1964.632 -2.4888496 -0.25541599 -4.7589908 -2.452142 -1964.632 0 1220000 -1964.632 -1964.632 0.0016202484 -0.28598785 0.24171039 0.049138205 -1964.632 0 1220100 -1964.632 -1964.632 -0.00792135 -0.0063619599 -0.0092959303 -0.0081061598 -1964.632 0 1220200 -1964.632 -1964.632 -3.890915e-07 1.2541538e-05 -1.5389301e-05 1.6804891e-06 -1964.632 0 1220280 -1964.632 -1964.632 4.6650076e-09 1.2084821e-08 -2.437722e-08 2.6287421e-08 -1964.632 0 Loop time of 3.20739 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 = -1964.51354416 -1964.63202284 -1964.63202284 Force two-norm initial, final = 18.067 4.59489e-11 Force max component initial, final = 17.3019 2.28685e-11 Final line search alpha, max atom move = 1 2.28685e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4254 | 2.4254 | 2.4254 | 0.0 | 75.62 Neigh | 0.45213 | 0.45213 | 0.45213 | 0.0 | 14.10 Comm | 0.079425 | 0.079425 | 0.079425 | 0.0 | 2.48 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.03 Other | | 0.2492 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 234 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 : 1220280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220280 -1965.811 -1965.811 -7106.3816 487.44345 23.865033 -21830.453 -1965.811 0 1220300 -1965.9396 -1965.9396 -6873.6501 -4122.2367 -692.97681 -15805.737 -1965.9396 0 1220400 -1965.9567 -1965.9567 201.54974 -36.86169 713.55331 -72.042384 -1965.9567 0 1220500 -1965.9572 -1965.9572 37.444207 85.470319 53.97123 -27.108927 -1965.9572 0 1220600 -1965.9573 -1965.9573 -10.016598 -10.387091 -13.676846 -5.9858586 -1965.9573 0 1220700 -1965.9573 -1965.9573 -0.66998267 -10.691929 11.226493 -2.5445112 -1965.9573 0 1220800 -1965.9573 -1965.9573 0.14539647 0.45687618 0.10007282 -0.1207596 -1965.9573 0 1220900 -1965.9573 -1965.9573 -0.10217929 -0.010130964 0.0075387897 -0.3039457 -1965.9573 0 1220992 -1965.9573 -1965.9573 0.014948919 -0.14616255 0.16034871 0.03066059 -1965.9573 0 Loop time of 2.67289 on 1 procs for 712 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 = -1965.81104411 -1965.957261 -1965.957261 Force two-norm initial, final = 19.8378 0.000190917 Force max component initial, final = 18.981 0.000139349 Final line search alpha, max atom move = 1 0.000139349 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8474 | 1.8474 | 1.8474 | 0.0 | 69.12 Neigh | 0.43742 | 0.43742 | 0.43742 | 0.0 | 16.36 Comm | 0.1568 | 0.1568 | 0.1568 | 0.0 | 5.87 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.03 Other | | 0.2303 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1220992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220992 -1967.2492 -1967.2492 -7798.7371 -119.71476 72.137894 -23348.634 -1967.2492 0 1221000 -1967.3642 -1967.3642 -934.30857 -53.842334 1091.2072 -3840.2905 -1967.3642 0 1221100 -1967.4194 -1967.4194 213.92593 768.62416 332.99045 -459.83683 -1967.4194 0 1221200 -1967.42 -1967.42 106.52795 7.5004653 287.53467 24.548719 -1967.42 0 1221300 -1967.4201 -1967.4201 -6.3980179 -1.5159656 -13.016769 -4.6613195 -1967.4201 0 1221400 -1967.4201 -1967.4201 1.2941502 8.2967136 -15.255292 10.841029 -1967.4201 0 1221500 -1967.4201 -1967.4201 0.34999933 -0.56904929 -0.26072183 1.8797691 -1967.4201 0 1221600 -1967.4201 -1967.4201 0.5362154 0.91178466 1.1707603 -0.47389875 -1967.4201 0 1221700 -1967.4201 -1967.4201 0.0096328904 0.019081868 0.016095053 -0.0062782502 -1967.4201 0 1221800 -1967.4201 -1967.4201 0.00063906574 0.00088033247 0.00035312827 0.00068373649 -1967.4201 0 1221900 -1967.4201 -1967.4201 -2.0859102e-07 -3.8221483e-07 -2.3426617e-08 -2.201316e-07 -1967.4201 0 1221981 -1967.4201 -1967.4201 3.1905142e-08 8.4878932e-09 1.742942e-08 6.9798114e-08 -1967.4201 0 Loop time of 3.50042 on 1 procs for 989 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 = -1967.24917338 -1967.42006591 -1967.42006591 Force two-norm initial, final = 21.2211 1.03709e-10 Force max component initial, final = 20.2896 6.06567e-11 Final line search alpha, max atom move = 1 6.06567e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5714 | 2.5714 | 2.5714 | 0.0 | 73.46 Neigh | 0.46879 | 0.46879 | 0.46879 | 0.0 | 13.39 Comm | 0.18856 | 0.18856 | 0.18856 | 0.0 | 5.39 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.03 Other | | 0.2703 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1221981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221981 -1968.7798 -1968.7798 -8043.0142 -844.8391 471.08921 -23755.293 -1968.7798 0 1222000 -1968.9332 -1968.9332 -1540.5719 -3065.5637 3422.2556 -4978.4074 -1968.9332 0 1222100 -1968.9605 -1968.9605 -162.55469 -317.24943 313.9066 -484.32123 -1968.9605 0 1222200 -1968.9606 -1968.9606 4.94026 20.418818 14.487264 -20.085303 -1968.9606 0 1222300 -1968.9606 -1968.9606 -10.158548 9.2050116 -18.639074 -21.04158 -1968.9606 0 1222400 -1968.9606 -1968.9606 -2.8491286 -9.8763619 -0.9029387 2.2319147 -1968.9606 0 1222500 -1968.9606 -1968.9606 0.68574765 9.9016297 2.3575388 -10.201925 -1968.9606 0 1222600 -1968.9606 -1968.9606 -0.14750216 -0.22000632 0.2076848 -0.43018495 -1968.9606 0 1222700 -1968.9606 -1968.9606 -0.097703868 -0.078695505 -0.16581053 -0.048605566 -1968.9606 0 1222800 -1968.9606 -1968.9606 0.00055063285 0.0056615949 -0.0024180665 -0.0015916299 -1968.9606 0 1222900 -1968.9606 -1968.9606 5.9517731e-07 -2.5251719e-06 -7.7152505e-07 5.0822289e-06 -1968.9606 0 1222988 -1968.9606 -1968.9606 -8.2219494e-07 -1.3443027e-07 -8.9701698e-07 -1.4351376e-06 -1968.9606 0 Loop time of 3.66162 on 1 procs for 1007 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 = -1968.77981953 -1968.96064705 -1968.96064705 Force two-norm initial, final = 21.6302 1.55679e-09 Force max component initial, final = 20.6306 1.24646e-09 Final line search alpha, max atom move = 1 1.24646e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7278 | 2.7278 | 2.7278 | 0.0 | 74.50 Neigh | 0.54863 | 0.54863 | 0.54863 | 0.0 | 14.98 Comm | 0.099347 | 0.099347 | 0.099347 | 0.0 | 2.71 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.03 Other | | 0.2844 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 1222988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222988 -1970.3036 -1970.3036 -7846.109 -1807.3011 1005.4661 -22736.492 -1970.3036 0 1223000 -1970.4371 -1970.4371 -1560.2345 -2531.1755 847.08796 -2996.6159 -1970.4371 0 1223100 -1970.4719 -1970.4719 388.60736 890.51883 156.55919 118.74407 -1970.4719 0 1223200 -1970.4722 -1970.4722 11.032566 9.0316737 11.665098 12.400925 -1970.4722 0 1223300 -1970.4722 -1970.4722 5.6606219 22.456944 -0.53821118 -4.9368676 -1970.4722 0 1223400 -1970.4722 -1970.4722 0.21431302 -2.9824363 1.5873957 2.0379796 -1970.4722 0 1223500 -1970.4722 -1970.4722 -0.54638943 -0.56470469 -0.65449409 -0.41996951 -1970.4722 0 1223600 -1970.4722 -1970.4722 0.21146388 0.097642948 0.27949957 0.25724913 -1970.4722 0 1223638 -1970.4722 -1970.4722 0.075893278 -0.73614976 1.0754734 -0.11164385 -1970.4722 0 Loop time of 2.33849 on 1 procs for 650 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 = -1970.30356353 -1970.47224313 -1970.47224313 Force two-norm initial, final = 20.7842 0.00117718 Force max component initial, final = 19.7341 0.000932946 Final line search alpha, max atom move = 1 0.000932946 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6473 | 1.6473 | 1.6473 | 0.0 | 70.44 Neigh | 0.37668 | 0.37668 | 0.37668 | 0.0 | 16.11 Comm | 0.12378 | 0.12378 | 0.12378 | 0.0 | 5.29 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.03 Other | | 0.1898 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 1223638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223638 -1971.668 -1971.668 -6951.2666 -2977.8167 1861.4143 -19737.397 -1971.668 0 1223700 -1971.7924 -1971.7924 -443.13312 -700.84012 724.67452 -1353.2338 -1971.7924 0 1223800 -1971.7943 -1971.7943 11.130411 -19.137603 36.953425 15.575411 -1971.7943 0 1223900 -1971.7944 -1971.7944 2.6984991 1.8860048 2.3137452 3.8957472 -1971.7944 0 1224000 -1971.7944 -1971.7944 -17.387147 -14.487469 -27.218682 -10.45529 -1971.7944 0 1224100 -1971.7944 -1971.7944 -2.7306969 -5.095593 2.38076 -5.4772576 -1971.7944 0 1224200 -1971.7944 -1971.7944 0.30196794 0.79918905 0.028800494 0.077914284 -1971.7944 0 1224300 -1971.7944 -1971.7944 -0.011701208 0.045214113 -0.02203403 -0.058283707 -1971.7944 0 1224400 -1971.7944 -1971.7944 -0.00012650094 0.0033113258 -0.0033918413 -0.00029898735 -1971.7944 0 1224402 -1971.7944 -1971.7944 -0.014554866 -0.067469811 -0.013510818 0.037316031 -1971.7944 0 Loop time of 1.69946 on 1 procs for 764 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 = -1971.66804296 -1971.79436464 -1971.79436464 Force two-norm initial, final = 18.2404 6.88735e-05 Force max component initial, final = 17.1215 5.84978e-05 Final line search alpha, max atom move = 1 5.84978e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 69.78 Neigh | 0.27732 | 0.27732 | 0.27732 | 0.0 | 16.32 Comm | 0.072768 | 0.072768 | 0.072768 | 0.0 | 4.28 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.05 Other | | 0.1625 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 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 : 1224402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224402 -1972.6752 -1972.6752 -4975.0944 -3986.6463 3026.7912 -13965.428 -1972.6752 0 1224500 -1972.7386 -1972.7386 360.95288 144.47661 516.78081 421.60123 -1972.7386 0 1224600 -1972.739 -1972.739 -31.522121 -129.04236 -9.2584247 43.734425 -1972.739 0 1224700 -1972.739 -1972.739 3.5521968 12.22779 6.043312 -7.6145113 -1972.739 0 1224800 -1972.739 -1972.739 4.5130149 5.9842211 0.79673801 6.7580856 -1972.739 0 1224900 -1972.739 -1972.739 -0.17115384 0.057270642 0.44702048 -1.0177526 -1972.739 0 1225000 -1972.739 -1972.739 0.019258541 0.10918026 -0.37090601 0.31950138 -1972.739 0 1225089 -1972.739 -1972.739 -0.43536744 -1.016254 -0.49484203 0.20499374 -1972.739 0 Loop time of 1.85722 on 1 procs for 687 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 = -1972.67517302 -1972.73903762 -1972.73903762 Force two-norm initial, final = 13.4692 0.00104118 Force max component initial, final = 12.1089 0.000880923 Final line search alpha, max atom move = 1 0.000880923 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2611 | 1.2611 | 1.2611 | 0.0 | 67.90 Neigh | 0.34343 | 0.34343 | 0.34343 | 0.0 | 18.49 Comm | 0.071418 | 0.071418 | 0.071418 | 0.0 | 3.85 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.04 Other | | 0.1803 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60258 ave 60258 max 60258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60258 Ave neighs/atom = 519.466 Neighbor list builds = 234 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 : 1225089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225089 -1973.1599 -1973.1599 -2656.9455 -5085.6803 4035.5109 -6920.6671 -1973.1599 0 1225100 -1973.1704 -1973.1704 -811.82593 1321.2148 -3080.5456 -676.14694 -1973.1704 0 1225200 -1973.1742 -1973.1742 501.60212 1270.398 554.14487 -319.73653 -1973.1742 0 1225300 -1973.1743 -1973.1743 -21.803565 -7.0358309 -38.455479 -19.919386 -1973.1743 0 1225400 -1973.1743 -1973.1743 10.336851 14.241192 13.181032 3.5883305 -1973.1743 0 1225500 -1973.1743 -1973.1743 0.039556073 0.041670101 -0.18323977 0.26023788 -1973.1743 0 1225600 -1973.1743 -1973.1743 0.090693227 -0.010361999 0.085470572 0.19697111 -1973.1743 0 1225700 -1973.1743 -1973.1743 -0.019579783 0.00034899313 -0.014711946 -0.044376397 -1973.1743 0 1225800 -1973.1743 -1973.1743 0.0027434601 0.0019665791 0.0069581865 -0.00069438527 -1973.1743 0 1225900 -1973.1743 -1973.1743 8.9655034e-06 -1.9629428e-05 -5.6268157e-05 0.00010279409 -1973.1743 0 1226000 -1973.1743 -1973.1743 8.5678834e-06 1.3881267e-05 3.617568e-06 8.2048154e-06 -1973.1743 0 1226100 -1973.1743 -1973.1743 1.235439e-08 -3.8504081e-07 7.4503542e-07 -3.2293143e-07 -1973.1743 0 1226133 -1973.1743 -1973.1743 3.4187769e-08 1.3730519e-08 2.5183194e-07 -1.6299915e-07 -1973.1743 0 Loop time of 3.0657 on 1 procs for 1044 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 = -1973.15986627 -1973.17430635 -1973.17430635 Force two-norm initial, final = 8.438 2.69047e-10 Force max component initial, final = 5.99878 2.1821e-10 Final line search alpha, max atom move = 1 2.1821e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3245 | 2.3245 | 2.3245 | 0.0 | 75.82 Neigh | 0.37472 | 0.37472 | 0.37472 | 0.0 | 12.22 Comm | 0.093705 | 0.093705 | 0.093705 | 0.0 | 3.06 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0094607 | 0.0094607 | 0.0094607 | 0.0 | 0.31 Other | | 0.263 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 1226133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226133 -1973.0917 -1973.0917 456.91416 -5106.8231 5032.5243 1445.0413 -1973.0917 0 1226200 -1973.0932 -1973.0932 16.947804 4.5854012 29.256267 17.001744 -1973.0932 0 1226300 -1973.0932 -1973.0932 0.13095718 -0.3137809 0.28404219 0.42261025 -1973.0932 0 1226400 -1973.0932 -1973.0932 -2.1717154 -0.043276812 -1.4331555 -5.038714 -1973.0932 0 1226500 -1973.0932 -1973.0932 0.078126373 0.17366734 0.053942774 0.0067690081 -1973.0932 0 1226600 -1973.0932 -1973.0932 -0.0020454636 -0.004099289 0.023538277 -0.025575379 -1973.0932 0 1226700 -1973.0932 -1973.0932 -0.00086574448 -0.0022039855 -0.0092358832 0.0088426353 -1973.0932 0 1226800 -1973.0932 -1973.0932 -0.0091992573 -0.011241855 -0.0154736 -0.0008823163 -1973.0932 0 1226900 -1973.0932 -1973.0932 -1.2196868e-06 -6.0884355e-06 -2.2505437e-06 4.6799188e-06 -1973.0932 0 1226933 -1973.0932 -1973.0932 -1.5358815e-07 6.097502e-07 -6.7816493e-07 -3.9234971e-07 -1973.0932 0 Loop time of 1.47882 on 1 procs for 800 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 = -1973.09166845 -1973.09323632 -1973.09323632 Force two-norm initial, final = 6.35203 1.64396e-09 Force max component initial, final = 4.42587 5.8763e-10 Final line search alpha, max atom move = 1 5.8763e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2024 | 1.2024 | 1.2024 | 0.0 | 81.31 Neigh | 0.096978 | 0.096978 | 0.096978 | 0.0 | 6.56 Comm | 0.051155 | 0.051155 | 0.051155 | 0.0 | 3.46 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.06 Other | | 0.1271 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60346 ave 60346 max 60346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60346 Ave neighs/atom = 520.224 Neighbor list builds = 90 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 : 1226933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226933 -1972.5983 -1972.5983 2768.9136 -4970.773 5426.1431 7851.3707 -1972.5983 0 1227000 -1972.6165 -1972.6165 -277.93572 -252.40539 -381.49026 -199.9115 -1972.6165 0 1227100 -1972.6169 -1972.6169 -47.116145 -68.049895 -153.19854 79.9 -1972.6169 0 1227200 -1972.6169 -1972.6169 -9.9397065 -14.961011 -10.140491 -4.7176175 -1972.6169 0 1227300 -1972.6169 -1972.6169 0.54473546 0.27398451 0.91660958 0.44361229 -1972.6169 0 1227400 -1972.6169 -1972.6169 -0.45799525 -0.47346893 -0.79189009 -0.10862673 -1972.6169 0 1227500 -1972.6169 -1972.6169 -1.080048 -0.75513395 -2.0573476 -0.42766243 -1972.6169 0 1227600 -1972.6169 -1972.6169 -0.1775075 -0.18712046 -0.056389219 -0.28901282 -1972.6169 0 1227700 -1972.6169 -1972.6169 0.0069308875 0.020337831 0.0055065739 -0.0050517423 -1972.6169 0 1227800 -1972.6169 -1972.6169 -0.0026668306 -0.0037879278 -0.0015016844 -0.0027108797 -1972.6169 0 1227900 -1972.6169 -1972.6169 -7.3114789e-05 -0.00093499408 0.0018862334 -0.0011705837 -1972.6169 0 1228000 -1972.6169 -1972.6169 -3.5924867e-07 7.1568333e-06 -8.4151537e-06 1.8057437e-07 -1972.6169 0 1228100 -1972.6169 -1972.6169 -2.6197638e-07 1.0669453e-06 1.1536722e-07 -1.9682417e-06 -1972.6169 0 1228200 -1972.6169 -1972.6169 -1.2456258e-07 -1.2725679e-07 -1.166181e-07 -1.2981286e-07 -1972.6169 0 Loop time of 2.74659 on 1 procs for 1267 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 = -1972.59829538 -1972.61691631 -1972.61691631 Force two-norm initial, final = 9.59636 2.11259e-10 Force max component initial, final = 6.80463 1.125e-10 Final line search alpha, max atom move = 1 1.125e-10 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1791 | 2.1791 | 2.1791 | 0.0 | 79.34 Neigh | 0.20358 | 0.20358 | 0.20358 | 0.0 | 7.41 Comm | 0.0886 | 0.0886 | 0.0886 | 0.0 | 3.23 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.05 Other | | 0.2737 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60290 ave 60290 max 60290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60290 Ave neighs/atom = 519.741 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 : 1228200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228200 -1971.8798 -1971.8798 4233.2902 -4401.2572 5347.4649 11753.663 -1971.8798 0 1228300 -1971.9183 -1971.9183 77.368156 71.054815 113.97984 47.069812 -1971.9183 0 1228400 -1971.9187 -1971.9187 60.370012 114.82179 34.927636 31.360606 -1971.9187 0 1228500 -1971.9187 -1971.9187 2.9735268 -3.3787513 6.1840554 6.1152763 -1971.9187 0 1228600 -1971.9187 -1971.9187 0.23623111 0.48480845 0.36970355 -0.14581867 -1971.9187 0 1228700 -1971.9187 -1971.9187 0.022996214 0.032909518 0.027042105 0.0090370187 -1971.9187 0 1228800 -1971.9187 -1971.9187 0.05473823 0.050958799 0.033116374 0.080139516 -1971.9187 0 1228900 -1971.9187 -1971.9187 0.010175909 0.02146427 -0.0082718763 0.017335334 -1971.9187 0 1229000 -1971.9187 -1971.9187 4.4609287e-06 2.0608765e-05 -1.4948918e-05 7.7229393e-06 -1971.9187 0 1229100 -1971.9187 -1971.9187 -1.9378776e-08 -1.7501061e-07 1.2194009e-07 -5.065805e-09 -1971.9187 0 1229105 -1971.9187 -1971.9187 -6.2166611e-08 -4.3330308e-08 -4.1652753e-08 -1.0151677e-07 -1971.9187 0 Loop time of 2.58087 on 1 procs for 905 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 = -1971.87983602 -1971.91868383 -1971.91868383 Force two-norm initial, final = 12.2904 1.36864e-10 Force max component initial, final = 10.1882 8.79905e-11 Final line search alpha, max atom move = 1 8.79905e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0076 | 2.0076 | 2.0076 | 0.0 | 77.79 Neigh | 0.21042 | 0.21042 | 0.21042 | 0.0 | 8.15 Comm | 0.12189 | 0.12189 | 0.12189 | 0.0 | 4.72 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.04 Other | | 0.2398 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 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 : 1229105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229105 -1971.1079 -1971.1079 4668.7258 -3748.5777 4775.7677 12978.987 -1971.1079 0 1229200 -1971.1538 -1971.1538 -105.157 -295.80765 -150.81779 131.15445 -1971.1538 0 1229300 -1971.1542 -1971.1542 -27.544145 -20.746914 -53.119654 -8.7658659 -1971.1542 0 1229400 -1971.1543 -1971.1543 4.0335787 9.6258823 -12.977315 15.452169 -1971.1543 0 1229500 -1971.1543 -1971.1543 -0.81414758 -3.4408888 3.4372589 -2.4388129 -1971.1543 0 1229600 -1971.1543 -1971.1543 0.11050781 0.053974505 -0.057233001 0.33478192 -1971.1543 0 1229700 -1971.1543 -1971.1543 -0.0050521938 0.16042759 0.011573083 -0.18715726 -1971.1543 0 1229800 -1971.1543 -1971.1543 -0.18853637 -0.27421987 -0.15666146 -0.13472779 -1971.1543 0 1229900 -1971.1543 -1971.1543 -0.001848839 -0.0016777162 -0.0017396216 -0.0021291793 -1971.1543 0 1230000 -1971.1543 -1971.1543 -2.6716539e-06 1.4258343e-05 -7.2657885e-08 -2.2200647e-05 -1971.1543 0 1230027 -1971.1543 -1971.1543 9.5272839e-07 1.0229133e-06 1.7135421e-06 1.2172983e-07 -1971.1543 0 Loop time of 2.52295 on 1 procs for 922 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 = -1971.10785213 -1971.15425449 -1971.15425449 Force two-norm initial, final = 12.9588 1.74827e-09 Force max component initial, final = 11.253 1.48593e-09 Final line search alpha, max atom move = 1 1.48593e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9031 | 1.9031 | 1.9031 | 0.0 | 75.43 Neigh | 0.27714 | 0.27714 | 0.27714 | 0.0 | 10.98 Comm | 0.11397 | 0.11397 | 0.11397 | 0.0 | 4.52 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.04 Other | | 0.2274 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 Neighbor list builds = 206 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 : 1230027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230027 -1970.3897 -1970.3897 4470.2715 -3049.4803 4003.679 12456.616 -1970.3897 0 1230100 -1970.4306 -1970.4306 -86.352716 -93.77508 -152.77422 -12.508847 -1970.4306 0 1230200 -1970.4313 -1970.4313 1.1172036 14.0665 5.0982814 -15.81317 -1970.4313 0 1230300 -1970.4313 -1970.4313 -43.927241 -37.856124 -45.502213 -48.423386 -1970.4313 0 1230400 -1970.4313 -1970.4313 -0.10934363 2.7065437 -0.32610105 -2.7084735 -1970.4313 0 1230500 -1970.4313 -1970.4313 0.061882924 0.13422216 0.0060080827 0.045418527 -1970.4313 0 1230600 -1970.4313 -1970.4313 0.020870766 0.059041979 -0.014247815 0.017818135 -1970.4313 0 1230700 -1970.4313 -1970.4313 0.00065781174 -0.00019384852 0.0012812395 0.00088604424 -1970.4313 0 1230800 -1970.4313 -1970.4313 -1.6572502e-07 -2.0784956e-07 -1.3865864e-07 -1.5066685e-07 -1970.4313 0 1230810 -1970.4313 -1970.4313 4.4580358e-08 8.548035e-08 8.476759e-08 -3.6506867e-08 -1970.4313 0 Loop time of 2.0422 on 1 procs for 783 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 = -1970.38967817 -1970.43130905 -1970.43130905 Force two-norm initial, final = 12.1629 1.31031e-10 Force max component initial, final = 10.803 7.41605e-11 Final line search alpha, max atom move = 1 7.41605e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4985 | 1.4985 | 1.4985 | 0.0 | 73.38 Neigh | 0.27517 | 0.27517 | 0.27517 | 0.0 | 13.47 Comm | 0.063401 | 0.063401 | 0.063401 | 0.0 | 3.10 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.04 Other | | 0.2041 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60170 ave 60170 max 60170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60170 Ave neighs/atom = 518.707 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 : 1230810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230810 -1969.7838 -1969.7838 3790.0021 -2385.1913 3185.9129 10569.285 -1969.7838 0 1230900 -1969.8138 -1969.8138 60.082118 215.56442 199.71346 -235.03153 -1969.8138 0 1231000 -1969.814 -1969.814 -15.727933 -8.6458831 -49.343363 10.805447 -1969.814 0 1231100 -1969.814 -1969.814 -3.4982943 -0.9830043 -1.5283217 -7.983557 -1969.814 0 1231200 -1969.814 -1969.814 3.8191508 3.4866721 4.8654528 3.1053275 -1969.814 0 1231300 -1969.814 -1969.814 1.467905 2.5980889 1.0779408 0.72768532 -1969.814 0 1231400 -1969.814 -1969.814 0.20120307 -0.031054121 0.50976802 0.12489532 -1969.814 0 1231500 -1969.814 -1969.814 0.054043413 0.26656873 -0.16363487 0.059196379 -1969.814 0 1231556 -1969.814 -1969.814 0.067304543 0.17894298 0.075600659 -0.052630009 -1969.814 0 Loop time of 1.70167 on 1 procs for 746 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 = -1969.78381984 -1969.8140392 -1969.8140392 Force two-norm initial, final = 10.2355 0.000177479 Force max component initial, final = 9.16863 0.000155276 Final line search alpha, max atom move = 1 0.000155276 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.285 | 1.285 | 1.285 | 0.0 | 75.51 Neigh | 0.22395 | 0.22395 | 0.22395 | 0.0 | 13.16 Comm | 0.05966 | 0.05966 | 0.05966 | 0.0 | 3.51 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.1321 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 192 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 : 1231556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231556 -1969.3221 -1969.3221 2962.8946 -1634.0805 2380.2137 8142.5506 -1969.3221 0 1231600 -1969.3394 -1969.3394 -137.93873 -99.92131 -273.5072 -40.387691 -1969.3394 0 1231700 -1969.3401 -1969.3401 -19.171787 -90.967222 18.777144 14.674717 -1969.3401 0 1231800 -1969.3401 -1969.3401 1.8139092 1.6261925 15.412379 -11.596844 -1969.3401 0 1231900 -1969.3401 -1969.3401 -0.59710732 0.40191483 -1.4444492 -0.74878764 -1969.3401 0 1232000 -1969.3401 -1969.3401 -0.16880765 -0.096801289 -0.30332568 -0.106296 -1969.3401 0 1232100 -1969.3401 -1969.3401 -0.0021961784 0.0041422394 0.00086152053 -0.011592295 -1969.3401 0 1232200 -1969.3401 -1969.3401 -3.1189559e-05 3.4562555e-05 2.4923967e-05 -0.0001530552 -1969.3401 0 1232300 -1969.3401 -1969.3401 -4.5054032e-05 1.2289127e-05 1.9400787e-05 -0.00016685201 -1969.3401 0 1232400 -1969.3401 -1969.3401 1.7154831e-08 3.7088378e-08 -2.7281755e-08 4.165787e-08 -1969.3401 0 1232403 -1969.3401 -1969.3401 9.1286249e-08 2.6458107e-08 1.6085683e-07 8.6543812e-08 -1969.3401 0 Loop time of 2.12771 on 1 procs for 847 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 = -1969.32208193 -1969.34007632 -1969.34007632 Force two-norm initial, final = 7.83151 1.73563e-10 Force max component initial, final = 7.06508 1.39593e-10 Final line search alpha, max atom move = 1 1.39593e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6636 | 1.6636 | 1.6636 | 0.0 | 78.19 Neigh | 0.24234 | 0.24234 | 0.24234 | 0.0 | 11.39 Comm | 0.067744 | 0.067744 | 0.067744 | 0.0 | 3.18 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.04 Other | | 0.1527 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 1232403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232403 -1969.0191 -1969.0191 1838.5072 -1281.0136 1478.9554 5317.5798 -1969.0191 0 1232500 -1969.0269 -1969.0269 8.09169 34.820796 8.8737487 -19.419475 -1969.0269 0 1232600 -1969.0269 -1969.0269 -1.2574586 -16.945012 17.523831 -4.3511952 -1969.0269 0 1232700 -1969.0269 -1969.0269 -1.7811297 -8.9323675 3.0216012 0.56737712 -1969.0269 0 1232800 -1969.0269 -1969.0269 1.4708842 0.60553764 2.3395387 1.4675763 -1969.0269 0 1232900 -1969.0269 -1969.0269 0.2724971 0.50813985 -0.61746987 0.92682131 -1969.0269 0 1233000 -1969.0269 -1969.0269 0.25768395 0.23574394 0.89208765 -0.35477975 -1969.0269 0 1233100 -1969.0269 -1969.0269 0.10476306 -0.11753178 0.023344928 0.40847604 -1969.0269 0 1233200 -1969.0269 -1969.0269 -0.013814647 -0.056830362 -0.087247526 0.10263395 -1969.0269 0 1233229 -1969.0269 -1969.0269 -0.42247393 -0.60193108 -0.27850879 -0.38698192 -1969.0269 0 Loop time of 2.53502 on 1 procs for 826 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 = -1969.0191406 -1969.02694051 -1969.02694051 Force two-norm initial, final = 5.13547 0.000668679 Force max component initial, final = 4.61476 0.000522451 Final line search alpha, max atom move = 1 0.000522451 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8982 | 1.8982 | 1.8982 | 0.0 | 74.88 Neigh | 0.29548 | 0.29548 | 0.29548 | 0.0 | 11.66 Comm | 0.080038 | 0.080038 | 0.080038 | 0.0 | 3.16 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.03 Other | | 0.2603 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1233229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233229 -1968.8827 -1968.8827 908.19209 -420.52039 679.60084 2465.4958 -1968.8827 0 1233300 -1968.8843 -1968.8843 -69.979542 -142.6142 -21.478685 -45.845746 -1968.8843 0 1233400 -1968.8844 -1968.8844 1.7168113 1.5863988 1.7941032 1.7699319 -1968.8844 0 1233500 -1968.8844 -1968.8844 -0.76856361 -0.52280303 -1.7045317 -0.07835613 -1968.8844 0 1233600 -1968.8844 -1968.8844 -1.1531628 1.7075549 -0.95136532 -4.215678 -1968.8844 0 1233691 -1968.8844 -1968.8844 0.0021168635 -0.022050447 -0.016925944 0.045326981 -1968.8844 0 Loop time of 1.6013 on 1 procs for 462 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 = -1968.88267525 -1968.88435715 -1968.88435715 Force two-norm initial, final = 2.35001 6.66358e-05 Force max component initial, final = 2.13988 3.93405e-05 Final line search alpha, max atom move = 1 3.93405e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0802 | 1.0802 | 1.0802 | 0.0 | 67.46 Neigh | 0.33776 | 0.33776 | 0.33776 | 0.0 | 21.09 Comm | 0.045868 | 0.045868 | 0.045868 | 0.0 | 2.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.03 Other | | 0.1369 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233691 -1968.9136 -1968.9136 -72.769009 128.19247 17.77998 -364.27948 -1968.9136 0 1233700 -1968.9137 -1968.9137 2.6832358 54.653499 57.138118 -103.74191 -1968.9137 0 1233800 -1968.9137 -1968.9137 -2.573806 -1.1481945 -8.7909601 2.2177366 -1968.9137 0 1233900 -1968.9137 -1968.9137 1.4199396 1.6819976 -0.54254889 3.12037 -1968.9137 0 1234000 -1968.9137 -1968.9137 -0.8374077 -0.069372952 -1.0867089 -1.3561413 -1968.9137 0 1234100 -1968.9137 -1968.9137 0.00010510651 0.097642521 0.0052684095 -0.10259561 -1968.9137 0 1234200 -1968.9137 -1968.9137 3.6683743e-05 0.00012266261 -9.0691879e-05 7.8080493e-05 -1968.9137 0 1234300 -1968.9137 -1968.9137 0.00012041547 0.00017431913 4.499839e-05 0.00014192889 -1968.9137 0 1234399 -1968.9137 -1968.9137 -5.3125001e-07 -1.2773963e-07 -7.8900934e-07 -6.7700107e-07 -1968.9137 0 Loop time of 2.17008 on 1 procs for 708 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 = -1968.91362858 -1968.91367761 -1968.91367761 Force two-norm initial, final = 0.356429 9.13015e-10 Force max component initial, final = 0.316187 6.84838e-10 Final line search alpha, max atom move = 1 6.84838e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7229 | 1.7229 | 1.7229 | 0.0 | 79.39 Neigh | 0.12002 | 0.12002 | 0.12002 | 0.0 | 5.53 Comm | 0.06823 | 0.06823 | 0.06823 | 0.0 | 3.14 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.03 Other | | 0.258 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234399 -1969.1127 -1969.1127 -1248.3581 590.65112 -945.26539 -3390.4601 -1969.1127 0 1234400 -1969.1128 -1969.1128 561.24772 1065.7549 509.62817 108.36006 -1969.1128 0 1234500 -1969.1158 -1969.1158 223.8779 611.01445 -23.122238 83.741494 -1969.1158 0 1234600 -1969.1158 -1969.1158 -1.4255766 -2.1441128 -1.4493119 -0.68330511 -1969.1158 0 1234700 -1969.1158 -1969.1158 0.0023230158 0.61937058 -0.14990865 -0.46249288 -1969.1158 0 1234800 -1969.1158 -1969.1158 -0.45923652 -0.46141139 -0.37309944 -0.54319873 -1969.1158 0 1234900 -1969.1158 -1969.1158 -0.0045008284 -0.011662108 -0.002006474 0.00016609689 -1969.1158 0 1235000 -1969.1158 -1969.1158 -0.0016575579 -0.0009076624 -0.0028164443 -0.001248567 -1969.1158 0 1235100 -1969.1158 -1969.1158 -0.00063416594 -0.00025310645 -0.00045518574 -0.0011942056 -1969.1158 0 1235200 -1969.1158 -1969.1158 7.891001e-07 -2.364801e-07 1.347519e-06 1.2562614e-06 -1969.1158 0 1235300 -1969.1158 -1969.1158 -1.4115968e-07 -6.3027245e-08 -2.1461381e-07 -1.4583799e-07 -1969.1158 0 1235311 -1969.1158 -1969.1158 3.1768911e-09 8.7654754e-09 1.7722168e-08 -1.6956971e-08 -1969.1158 0 Loop time of 2.61233 on 1 procs for 912 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 = -1969.11267013 -1969.11582112 -1969.11582112 Force two-norm initial, final = 3.22767 3.65738e-11 Force max component initial, final = 2.94283 1.53813e-11 Final line search alpha, max atom move = 1 1.53813e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1478 | 2.1478 | 2.1478 | 0.0 | 82.22 Neigh | 0.17144 | 0.17144 | 0.17144 | 0.0 | 6.56 Comm | 0.059428 | 0.059428 | 0.059428 | 0.0 | 2.27 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.04 Other | | 0.2324 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1235311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235311 -1969.4759 -1969.4759 -2072.7155 1372.3811 -1662.3451 -5928.1824 -1969.4759 0 1235400 -1969.486 -1969.486 -186.71173 -255.99734 -64.796633 -239.3412 -1969.486 0 1235500 -1969.4862 -1969.4862 -28.997439 10.01454 -23.815194 -73.191662 -1969.4862 0 1235600 -1969.4862 -1969.4862 -1.1665745 0.18877734 -2.7933307 -0.89517018 -1969.4862 0 1235700 -1969.4862 -1969.4862 0.99120625 2.370696 -1.0526554 1.6555782 -1969.4862 0 1235800 -1969.4862 -1969.4862 -0.14715753 -0.36924252 0.46452793 -0.53675799 -1969.4862 0 1235900 -1969.4862 -1969.4862 -0.090679489 -0.14401724 -0.069306 -0.058715227 -1969.4862 0 1235998 -1969.4862 -1969.4862 -0.016944042 -0.014706984 -0.01902011 -0.017105033 -1969.4862 0 Loop time of 1.99696 on 1 procs for 687 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 = -1969.47593905 -1969.48619131 -1969.48619131 Force two-norm initial, final = 5.71443 3.43127e-05 Force max component initial, final = 5.1451 1.65057e-05 Final line search alpha, max atom move = 1 1.65057e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 73.06 Neigh | 0.28466 | 0.28466 | 0.28466 | 0.0 | 14.25 Comm | 0.080225 | 0.080225 | 0.080225 | 0.0 | 4.02 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.04 Other | | 0.1721 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1235998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235998 -1969.9924 -1969.9924 -2982.3485 1801.6575 -2412.5643 -8336.1387 -1969.9924 0 1236000 -1969.9937 -1969.9937 -1407.377 -2525.6649 -1712.2077 15.7417 -1969.9937 0 1236100 -1970.0129 -1970.0129 -6.3261896 -73.17178 -40.130965 94.324176 -1970.0129 0 1236200 -1970.013 -1970.013 29.866184 67.402533 6.4687651 15.727253 -1970.013 0 1236300 -1970.013 -1970.013 -15.86702 -16.331573 -8.8023613 -22.467125 -1970.013 0 1236400 -1970.013 -1970.013 -0.35521899 -0.83857129 -0.028780454 -0.19830522 -1970.013 0 1236500 -1970.013 -1970.013 -0.13086145 -0.1506531 -0.099490833 -0.14244041 -1970.013 0 1236600 -1970.013 -1970.013 -0.36750215 -0.60927903 -0.25903233 -0.23419509 -1970.013 0 1236700 -1970.013 -1970.013 -0.044207745 -0.026469798 -0.054969779 -0.051183658 -1970.013 0 1236794 -1970.013 -1970.013 0.0011777484 0.0010829597 0.0013857002 0.0010645854 -1970.013 0 Loop time of 2.84731 on 1 procs for 796 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 = -1969.99235487 -1970.01298661 -1970.01298661 Force two-norm initial, final = 8.03011 2.69941e-06 Force max component initial, final = 7.234 1.2023e-06 Final line search alpha, max atom move = 1 1.2023e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0191 | 2.0191 | 2.0191 | 0.0 | 70.91 Neigh | 0.42729 | 0.42729 | 0.42729 | 0.0 | 15.01 Comm | 0.15495 | 0.15495 | 0.15495 | 0.0 | 5.44 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 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: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 182 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 : 1236794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236794 -1970.641 -1970.641 -3733.3824 2326.5679 -3179.1584 -10347.557 -1970.641 0 1236800 -1970.6629 -1970.6629 -1139.8984 -990.48187 -1626.3313 -802.88209 -1970.6629 0 1236900 -1970.6729 -1970.6729 144.30148 294.50859 77.512654 60.883212 -1970.6729 0 1237000 -1970.6731 -1970.6731 0.53092678 -3.383194 -11.143724 16.119699 -1970.6731 0 1237100 -1970.6731 -1970.6731 -3.1062495 -1.351001 11.961407 -19.929154 -1970.6731 0 1237200 -1970.6731 -1970.6731 -1.4588129 -0.81853459 -1.9469687 -1.6109354 -1970.6731 0 1237300 -1970.6731 -1970.6731 -0.51293073 3.0594556 -0.37443487 -4.223813 -1970.6731 0 1237400 -1970.6731 -1970.6731 -0.31069015 -0.066986792 -0.25191442 -0.61316925 -1970.6731 0 1237500 -1970.6731 -1970.6731 0.13903137 0.15830639 0.10052881 0.1582589 -1970.6731 0 1237600 -1970.6731 -1970.6731 0.0016193749 0.0016503773 0.0012514751 0.0019562724 -1970.6731 0 1237700 -1970.6731 -1970.6731 0.00027030124 0.00039550938 0.00042642775 -1.1033414e-05 -1970.6731 0 1237800 -1970.6731 -1970.6731 1.1977281e-06 -1.3097836e-06 2.3082117e-06 2.5947564e-06 -1970.6731 0 1237807 -1970.6731 -1970.6731 -2.4528559e-06 4.8941775e-06 -3.5703889e-06 -8.6823562e-06 -1970.6731 0 Loop time of 3.05528 on 1 procs for 1013 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 = -1970.64095617 -1970.6731236 -1970.6731236 Force two-norm initial, final = 10.0238 9.38563e-09 Force max component initial, final = 8.97775 7.53326e-09 Final line search alpha, max atom move = 1 7.53326e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2586 | 2.2586 | 2.2586 | 0.0 | 73.92 Neigh | 0.37904 | 0.37904 | 0.37904 | 0.0 | 12.41 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 3.37 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.04 Other | | 0.3132 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1237807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237807 -1971.3817 -1971.3817 -4207.0526 2903.8509 -3859.1989 -11665.81 -1971.3817 0 1237900 -1971.4223 -1971.4223 229.4532 474.00468 16.487888 197.86703 -1971.4223 0 1238000 -1971.4229 -1971.4229 5.5485656 17.655048 -1.6218204 0.61246954 -1971.4229 0 1238100 -1971.4229 -1971.4229 -4.6753445 -9.8236947 -3.6200372 -0.58230153 -1971.4229 0 1238200 -1971.4229 -1971.4229 0.32422902 0.46038483 -0.37266857 0.8849708 -1971.4229 0 1238300 -1971.4229 -1971.4229 0.22306242 0.34035833 0.13842534 0.19040358 -1971.4229 0 1238400 -1971.4229 -1971.4229 0.018058054 0.061676153 -0.072682913 0.065180922 -1971.4229 0 1238500 -1971.4229 -1971.4229 0.0011737167 0.0082867553 0.0028094843 -0.0075750894 -1971.4229 0 1238600 -1971.4229 -1971.4229 1.2095444e-08 1.1772622e-06 -7.5239346e-07 -3.8858238e-07 -1971.4229 0 1238677 -1971.4229 -1971.4229 1.6785717e-07 2.3046478e-07 1.1826244e-07 1.548443e-07 -1971.4229 0 Loop time of 2.39115 on 1 procs for 870 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 = -1971.38168232 -1971.42288072 -1971.42288072 Force two-norm initial, final = 11.4168 2.93148e-10 Force max component initial, final = 10.1191 1.9983e-10 Final line search alpha, max atom move = 1 1.9983e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7112 | 1.7112 | 1.7112 | 0.0 | 71.56 Neigh | 0.36516 | 0.36516 | 0.36516 | 0.0 | 15.27 Comm | 0.087542 | 0.087542 | 0.087542 | 0.0 | 3.66 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.04 Other | | 0.2261 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 176 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 : 1238677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238677 -1972.1425 -1972.1425 -4134.3218 3611.2288 -4465.839 -11548.355 -1972.1425 0 1238700 -1972.1792 -1972.1792 -256.74471 866.05342 -517.69225 -1118.5953 -1972.1792 0 1238800 -1972.1848 -1972.1848 352.64352 741.09961 -14.009635 330.84059 -1972.1848 0 1238900 -1972.185 -1972.185 -9.6552167 -6.5758282 -16.299955 -6.0898667 -1972.185 0 1239000 -1972.185 -1972.185 -25.297754 -35.362044 4.1398097 -44.671026 -1972.185 0 1239100 -1972.185 -1972.185 2.1531239 1.3667097 4.1648627 0.9277993 -1972.185 0 1239200 -1972.185 -1972.185 -0.039863826 0.95052146 -0.20344622 -0.86666672 -1972.185 0 1239300 -1972.185 -1972.185 -0.15039529 -0.034704371 -0.26204288 -0.15443862 -1972.185 0 1239400 -1972.185 -1972.185 -0.0081379417 0.16180724 -0.12960684 -0.056614224 -1972.185 0 1239500 -1972.185 -1972.185 0.0014576944 0.0022466974 -6.9955688e-05 0.0021963415 -1972.185 0 1239600 -1972.185 -1972.185 7.4931057e-07 1.3105377e-06 5.1656208e-06 -4.2282267e-06 -1972.185 0 1239700 -1972.185 -1972.185 -3.1353411e-06 -2.7870324e-06 -5.5181106e-06 -1.1008802e-06 -1972.185 0 1239761 -1972.185 -1972.185 -1.2361697e-08 1.1990805e-07 1.5835493e-07 -3.1534807e-07 -1972.185 0 Loop time of 2.9764 on 1 procs for 1084 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 = -1972.14250068 -1972.1849783 -1972.1849783 Force two-norm initial, final = 11.6511 3.52807e-10 Force max component initial, final = 10.0145 2.73481e-10 Final line search alpha, max atom move = 1 2.73481e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.196 | 2.196 | 2.196 | 0.0 | 73.78 Neigh | 0.35553 | 0.35553 | 0.35553 | 0.0 | 11.94 Comm | 0.097339 | 0.097339 | 0.097339 | 0.0 | 3.27 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.04 Other | | 0.326 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 1239761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239761 -1972.8043 -1972.8043 -3531.807 4199.0238 -4923.9725 -9870.4723 -1972.8043 0 1239800 -1972.8336 -1972.8336 -634.32095 107.92793 79.762065 -2090.6528 -1972.8336 0 1239900 -1972.8355 -1972.8355 -191.41277 -328.04031 -128.47079 -117.72722 -1972.8355 0 1240000 -1972.8356 -1972.8356 -2.9521583 -0.74209466 -4.9526351 -3.1617451 -1972.8356 0 1240100 -1972.8356 -1972.8356 -3.7291241 -10.014238 0.42015557 -1.5932896 -1972.8356 0 1240200 -1972.8356 -1972.8356 4.3952778 5.0430349 2.0902911 6.0525074 -1972.8356 0 1240300 -1972.8356 -1972.8356 -0.020325479 -0.024344826 -0.016338351 -0.020293258 -1972.8356 0 1240400 -1972.8356 -1972.8356 -0.001223218 -0.00084726552 -0.0016742749 -0.0011481134 -1972.8356 0 1240500 -1972.8356 -1972.8356 2.8977458e-05 3.1958488e-05 2.2278079e-05 3.2695805e-05 -1972.8356 0 1240600 -1972.8356 -1972.8356 -2.3405872e-07 -6.8599071e-07 -5.5506432e-07 5.3887887e-07 -1972.8356 0 1240656 -1972.8356 -1972.8356 -7.3882012e-10 -6.1897584e-08 3.2480194e-08 2.720093e-08 -1972.8356 0 Loop time of 2.24671 on 1 procs for 895 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 = -1972.80428128 -1972.83556807 -1972.83556807 Force two-norm initial, final = 10.6117 1.04175e-10 Force max component initial, final = 8.55721 5.36391e-11 Final line search alpha, max atom move = 1 5.36391e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.623 | 1.623 | 1.623 | 0.0 | 72.24 Neigh | 0.32293 | 0.32293 | 0.32293 | 0.0 | 14.37 Comm | 0.071676 | 0.071676 | 0.071676 | 0.0 | 3.19 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.05 Other | | 0.2278 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 171 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 : 1240656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240656 -1973.197 -1973.197 -1992.9907 4833.0921 -5038.6378 -5773.4264 -1973.197 0 1240700 -1973.2079 -1973.2079 -226.2654 -620.47416 223.36939 -281.69142 -1973.2079 0 1240800 -1973.2083 -1973.2083 -15.531043 -33.390724 -62.461332 49.258926 -1973.2083 0 1240900 -1973.2083 -1973.2083 -1.3364985 2.9896866 -7.3294365 0.33025424 -1973.2083 0 1241000 -1973.2083 -1973.2083 0.36397115 1.1490977 -3.8224797 3.7652954 -1973.2083 0 1241100 -1973.2083 -1973.2083 -0.49454933 -1.2586423 -0.67794015 0.45293446 -1973.2083 0 1241200 -1973.2083 -1973.2083 0.073739797 0.085056693 0.59082533 -0.45466263 -1973.2083 0 1241300 -1973.2083 -1973.2083 -0.51203509 -0.57629633 -0.46692757 -0.49288136 -1973.2083 0 1241400 -1973.2083 -1973.2083 -0.076027426 -0.16053159 0.017122736 -0.084673425 -1973.2083 0 1241500 -1973.2083 -1973.2083 -0.032988634 0.038331838 -0.055835686 -0.081462053 -1973.2083 0 1241600 -1973.2083 -1973.2083 -0.0027966966 -0.0013400566 -0.00023716106 -0.0068128722 -1973.2083 0 1241700 -1973.2083 -1973.2083 -0.0040948295 -0.0028022328 0.0027190641 -0.01220132 -1973.2083 0 1241800 -1973.2083 -1973.2083 -2.3473046e-06 1.7878727e-06 2.7356546e-06 -1.1565441e-05 -1973.2083 0 1241890 -1973.2083 -1973.2083 1.3554253e-08 -4.0834803e-08 5.0215195e-08 3.1282368e-08 -1973.2083 0 Loop time of 2.90048 on 1 procs for 1234 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 = -1973.19698173 -1973.20830482 -1973.20830482 Force two-norm initial, final = 8.02562 7.2083e-11 Force max component initial, final = 5.00421 4.35282e-11 Final line search alpha, max atom move = 1 4.35282e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.309 | 2.309 | 2.309 | 0.0 | 79.61 Neigh | 0.22187 | 0.22187 | 0.22187 | 0.0 | 7.65 Comm | 0.10132 | 0.10132 | 0.10132 | 0.0 | 3.49 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.05 Other | | 0.2666 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1241890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241890 -1973.1345 -1973.1345 462.43179 5141.6301 -4766.2933 1011.9586 -1973.1345 0 1241900 -1973.1356 -1973.1356 -419.15472 -56.917656 -407.79876 -792.74773 -1973.1356 0 1242000 -1973.1357 -1973.1357 7.0511285 21.593199 -29.868299 29.428486 -1973.1357 0 1242100 -1973.1357 -1973.1357 -2.4228711 -0.35955835 -3.5129859 -3.396069 -1973.1357 0 1242200 -1973.1357 -1973.1357 -0.02812546 0.61167449 0.21449899 -0.91054986 -1973.1357 0 1242218 -1973.1357 -1973.1357 -0.24970129 -0.61350171 -0.096094433 -0.039507714 -1973.1357 0 Loop time of 0.765907 on 1 procs for 328 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 = -1973.13447168 -1973.13565386 -1973.13565386 Force two-norm initial, final = 6.14598 0.000575602 Force max component initial, final = 4.45607 0.000531603 Final line search alpha, max atom move = 1 0.000531603 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56929 | 0.56929 | 0.56929 | 0.0 | 74.33 Neigh | 0.1096 | 0.1096 | 0.1096 | 0.0 | 14.31 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 3.42 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.05 Other | | 0.06031 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1242218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242218 -1972.502 -1972.502 3686.0028 5078.7777 -3994.348 9973.5787 -1972.502 0 1242300 -1972.5299 -1972.5299 -153.2479 -111.77903 -205.49298 -142.4717 -1972.5299 0 1242400 -1972.5303 -1972.5303 -1.6649713 -3.4195233 3.7498021 -5.3251927 -1972.5303 0 1242500 -1972.5303 -1972.5303 2.6298069 -8.2882619 -5.6138986 21.791581 -1972.5303 0 1242600 -1972.5303 -1972.5303 1.2467894 -0.76485319 2.5763025 1.928919 -1972.5303 0 1242700 -1972.5303 -1972.5303 -0.8326651 -1.1296584 -0.97254443 -0.39579253 -1972.5303 0 1242800 -1972.5303 -1972.5303 -0.35667788 -0.57227293 -0.37684494 -0.12091575 -1972.5303 0 1242900 -1972.5303 -1972.5303 -0.3692709 -0.43690837 -0.15280717 -0.51809716 -1972.5303 0 1243000 -1972.5303 -1972.5303 -0.0018762317 0.037120182 -0.025068266 -0.017680611 -1972.5303 0 1243100 -1972.5303 -1972.5303 4.8419117e-05 5.4069865e-05 1.6073781e-05 7.5113705e-05 -1972.5303 0 1243200 -1972.5303 -1972.5303 2.1317831e-07 -1.9640717e-07 4.4036647e-07 3.9557564e-07 -1972.5303 0 1243267 -1972.5303 -1972.5303 7.3061648e-08 3.4910507e-08 7.6749975e-08 1.0752446e-07 -1972.5303 0 Loop time of 2.30797 on 1 procs for 1049 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 = -1972.5020059 -1972.53032513 -1972.53032513 Force two-norm initial, final = 10.679 1.19132e-10 Force max component initial, final = 8.64396 9.31848e-11 Final line search alpha, max atom move = 1 9.31848e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7421 | 1.7421 | 1.7421 | 0.0 | 75.48 Neigh | 0.22531 | 0.22531 | 0.22531 | 0.0 | 9.76 Comm | 0.074433 | 0.074433 | 0.074433 | 0.0 | 3.23 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.05 Other | | 0.2647 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 1243267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243267 -1971.3499 -1971.3499 6695.0909 4391.709 -2962.1471 18655.711 -1971.3499 0 1243300 -1971.4378 -1971.4378 161.23198 608.48139 -580.52525 455.73981 -1971.4378 0 1243400 -1971.443 -1971.443 -14.683835 -61.606633 -65.785677 83.340806 -1971.443 0 1243500 -1971.4433 -1971.4433 8.7043465 14.181149 4.8303124 7.1015783 -1971.4433 0 1243600 -1971.4433 -1971.4433 -7.6508385 -4.1776773 -6.4810133 -12.293825 -1971.4433 0 1243700 -1971.4433 -1971.4433 -0.79438078 -3.4050735 1.7452668 -0.7233356 -1971.4433 0 1243800 -1971.4433 -1971.4433 -0.12962748 -0.25473502 -0.42152566 0.28737823 -1971.4433 0 1243900 -1971.4433 -1971.4433 -0.0537769 0.059439173 -0.18064364 -0.040126235 -1971.4433 0 1244000 -1971.4433 -1971.4433 0.0070225479 0.0060926993 0.0044457093 0.010529235 -1971.4433 0 1244050 -1971.4433 -1971.4433 -0.001713088 -0.013311082 0.0040630535 0.0041087651 -1971.4433 0 Loop time of 1.7825 on 1 procs for 783 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 = -1971.34990895 -1971.44327277 -1971.44327277 Force two-norm initial, final = 17.6376 1.26742e-05 Force max component initial, final = 16.172 1.1543e-05 Final line search alpha, max atom move = 1 1.1543e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 72.02 Neigh | 0.28367 | 0.28367 | 0.28367 | 0.0 | 15.91 Comm | 0.060863 | 0.060863 | 0.060863 | 0.0 | 3.41 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.05 Other | | 0.1532 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 230 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244050 -1969.8716 -1969.8716 9016.3568 3374.1491 -1874.868 25549.789 -1969.8716 0 1244100 -1970.0292 -1970.0292 -272.33825 -338.78347 -530.89385 52.662588 -1970.0292 0 1244200 -1970.0364 -1970.0364 -64.299946 209.9019 -211.3831 -191.41864 -1970.0364 0 1244300 -1970.0365 -1970.0365 3.0306005 14.461211 -7.420225 2.0508151 -1970.0365 0 1244400 -1970.0365 -1970.0365 2.1746939 7.429566 -3.832928 2.9274438 -1970.0365 0 1244500 -1970.0365 -1970.0365 -0.020000807 -0.20477076 -0.95240428 1.0971726 -1970.0365 0 1244600 -1970.0365 -1970.0365 0.10922148 0.74781862 0.082015329 -0.5021695 -1970.0365 0 1244700 -1970.0365 -1970.0365 0.084278616 0.24976291 0.1663401 -0.16326717 -1970.0365 0 1244800 -1970.0365 -1970.0365 0.4476015 0.41670116 0.65365579 0.27244755 -1970.0365 0 1244900 -1970.0365 -1970.0365 -0.00033397595 7.3174434e-05 -0.00088845907 -0.00018664323 -1970.0365 0 1245000 -1970.0365 -1970.0365 -0.00035907551 -0.00042299555 -0.00025120413 -0.00040302684 -1970.0365 0 1245100 -1970.0365 -1970.0365 -2.1950518e-07 6.8735254e-07 2.4427394e-07 -1.590142e-06 -1970.0365 0 1245200 -1970.0365 -1970.0365 1.1167826e-07 -4.3064325e-07 7.0575868e-07 5.9919344e-08 -1970.0365 0 1245221 -1970.0365 -1970.0365 -1.0425898e-07 -8.2624852e-08 1.3107586e-08 -2.4325968e-07 -1970.0365 0 Loop time of 2.6491 on 1 procs for 1171 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 = -1969.87161489 -1970.03646206 -1970.03646206 Force two-norm initial, final = 23.5376 2.30763e-10 Force max component initial, final = 22.1562 2.10928e-10 Final line search alpha, max atom move = 1 2.10928e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0224 | 2.0224 | 2.0224 | 0.0 | 76.34 Neigh | 0.29894 | 0.29894 | 0.29894 | 0.0 | 11.28 Comm | 0.076162 | 0.076162 | 0.076162 | 0.0 | 2.88 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.05 Other | | 0.25 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 194 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 : 1245221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245221 -1968.2898 -1968.2898 10021.7 1964.7374 -1053.2636 29153.625 -1968.2898 0 1245300 -1968.4908 -1968.4908 177.46227 -328.6143 552.18332 308.81778 -1968.4908 0 1245400 -1968.4953 -1968.4953 -5.6827259 -7.3543419 4.0000531 -13.693889 -1968.4953 0 1245500 -1968.4954 -1968.4954 4.3675403 0.17504675 3.1279202 9.799654 -1968.4954 0 1245600 -1968.4954 -1968.4954 -6.7050933 -18.37903 -14.129209 12.392959 -1968.4954 0 1245700 -1968.4954 -1968.4954 -1.226261 -0.17711339 -10.784678 7.2830087 -1968.4954 0 1245800 -1968.4954 -1968.4954 0.51298258 -0.075996848 1.4728559 0.1420887 -1968.4954 0 1245900 -1968.4954 -1968.4954 0.080263497 -0.034448365 0.41643497 -0.14119611 -1968.4954 0 1246000 -1968.4954 -1968.4954 -0.0051748072 0.014329088 -0.019332083 -0.010521427 -1968.4954 0 1246100 -1968.4954 -1968.4954 5.4649527e-05 3.1001601e-05 0.00022322374 -9.0276759e-05 -1968.4954 0 1246200 -1968.4954 -1968.4954 -9.4814211e-07 -3.6273982e-06 1.5539792e-06 -7.7100732e-07 -1968.4954 0 1246281 -1968.4954 -1968.4954 2.5729448e-08 2.7879766e-08 3.0607842e-08 1.8700737e-08 -1968.4954 0 Loop time of 2.16311 on 1 procs for 1060 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 = -1968.28975964 -1968.49538836 -1968.49538836 Force two-norm initial, final = 26.6369 5.15149e-11 Force max component initial, final = 25.2941 2.65703e-11 Final line search alpha, max atom move = 1 2.65703e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6389 | 1.6389 | 1.6389 | 0.0 | 75.77 Neigh | 0.22825 | 0.22825 | 0.22825 | 0.0 | 10.55 Comm | 0.074079 | 0.074079 | 0.074079 | 0.0 | 3.42 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.05 Other | | 0.2205 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1246281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246281 -1966.7538 -1966.7538 10066.805 695.41789 -460.6716 29965.67 -1966.7538 0 1246300 -1966.9405 -1966.9405 549.26966 -399.59513 763.16926 1284.2348 -1966.9405 0 1246400 -1966.9645 -1966.9645 -88.020376 103.36895 -146.80167 -220.6284 -1966.9645 0 1246500 -1966.965 -1966.965 -16.216598 -29.376367 -7.5793177 -11.694109 -1966.965 0 1246600 -1966.9651 -1966.9651 -3.9518202 -11.439137 1.3326201 -1.7489436 -1966.9651 0 1246700 -1966.9651 -1966.9651 -0.93807794 8.1496098 8.0954026 -19.059246 -1966.9651 0 1246800 -1966.9651 -1966.9651 0.0067955441 -0.80318098 -0.33713042 1.160698 -1966.9651 0 1246900 -1966.9651 -1966.9651 -0.18331393 -0.16674129 -0.32775317 -0.055447317 -1966.9651 0 1247000 -1966.9651 -1966.9651 -0.00012546602 -0.0013119628 0.0020254769 -0.0010899122 -1966.9651 0 1247100 -1966.9651 -1966.9651 -1.7091924e-06 -2.1924467e-06 -1.2614953e-06 -1.673635e-06 -1966.9651 0 1247110 -1966.9651 -1966.9651 1.6351555e-08 1.2628462e-07 1.1517498e-07 -1.9240494e-07 -1966.9651 0 Loop time of 2.13649 on 1 procs for 829 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 = -1966.75382645 -1966.96506068 -1966.96506068 Force two-norm initial, final = 27.291 5.2086e-10 Force max component initial, final = 26.0134 1.67017e-10 Final line search alpha, max atom move = 1 1.67017e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5107 | 1.5107 | 1.5107 | 0.0 | 70.71 Neigh | 0.35039 | 0.35039 | 0.35039 | 0.0 | 16.40 Comm | 0.063574 | 0.063574 | 0.063574 | 0.0 | 2.98 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.05 Other | | 0.2106 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1247110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247110 -1965.3461 -1965.3461 9515.7097 -207.4379 -119.26427 28873.831 -1965.3461 0 1247200 -1965.5368 -1965.5368 64.046474 46.948895 92.297367 52.89316 -1965.5368 0 1247300 -1965.538 -1965.538 -3.7595349 -3.4811958 -0.019391669 -7.7780173 -1965.538 0 1247400 -1965.538 -1965.538 78.611567 141.70698 31.430771 62.696944 -1965.538 0 1247497 -1965.538 -1965.538 -0.87224828 -0.67550097 -0.89337409 -1.0478698 -1965.538 0 Loop time of 1.17197 on 1 procs for 387 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 = -1965.34609538 -1965.53798239 -1965.53798239 Force two-norm initial, final = 26.2551 0.00156978 Force max component initial, final = 25.0806 0.000910166 Final line search alpha, max atom move = 1 0.000910166 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71819 | 0.71819 | 0.71819 | 0.0 | 61.28 Neigh | 0.26217 | 0.26217 | 0.26217 | 0.0 | 22.37 Comm | 0.058155 | 0.058155 | 0.058155 | 0.0 | 4.96 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.04 Other | | 0.133 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 173 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 : 1247497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247497 -1964.0989 -1964.0989 8550.9792 -719.75507 40.789194 26331.903 -1964.0989 0 1247500 -1964.1262 -1964.1262 10617.489 3354.7013 1594.6847 26903.082 -1964.1262 0 1247600 -1964.2579 -1964.2579 -1869.37 -5159.4364 -1133.8681 685.19446 -1964.2579 0 1247700 -1964.2588 -1964.2588 -6.1243996 68.438965 -78.065562 -8.7466012 -1964.2588 0 1247800 -1964.2588 -1964.2588 -4.9816619 -12.611761 6.41029 -8.7435144 -1964.2588 0 1247900 -1964.2588 -1964.2588 8.4314753 11.96807 9.4610023 3.8653542 -1964.2588 0 1248000 -1964.2588 -1964.2588 -0.065634827 -0.20348352 -0.17759225 0.18417129 -1964.2588 0 1248100 -1964.2588 -1964.2588 -0.15583285 0.62055771 -0.72567996 -0.36237628 -1964.2588 0 1248200 -1964.2588 -1964.2588 -0.023952948 -0.01779281 -0.019486846 -0.034579188 -1964.2588 0 1248300 -1964.2588 -1964.2588 -4.3143942e-06 -8.472128e-06 -9.5216146e-08 -4.3758386e-06 -1964.2588 0 1248400 -1964.2588 -1964.2588 -9.0691285e-06 -9.7364029e-06 -7.0421135e-06 -1.0428869e-05 -1964.2588 0 1248421 -1964.2588 -1964.2588 -1.0612336e-07 -1.2926292e-07 -2.9930874e-07 1.1020158e-07 -1964.2588 0 Loop time of 2.21644 on 1 procs for 924 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 = -1964.09894169 -1964.258832 -1964.258832 Force two-norm initial, final = 23.9398 4.00874e-10 Force max component initial, final = 22.8861 2.6027e-10 Final line search alpha, max atom move = 1 2.6027e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 70.17 Neigh | 0.33462 | 0.33462 | 0.33462 | 0.0 | 15.10 Comm | 0.063127 | 0.063127 | 0.063127 | 0.0 | 2.85 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.04 Other | | 0.2622 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 225 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 : 1248421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248421 -1964.5016 -1964.5016 -1507.7469 -357.22728 428.39657 -4594.4099 -1964.5016 0 1248500 -1964.5072 -1964.5072 109.4728 5.8033902 198.27949 124.33552 -1964.5072 0 1248600 -1964.5073 -1964.5073 -13.141138 -36.227514 -13.653221 10.457322 -1964.5073 0 1248700 -1964.5073 -1964.5073 -2.0594665 0.55727927 -2.633279 -4.1023996 -1964.5073 0 1248800 -1964.5073 -1964.5073 -1.8274042 3.1254606 -5.0511093 -3.5565639 -1964.5073 0 1248900 -1964.5073 -1964.5073 -0.4634113 -0.4512846 -0.27137476 -0.66757454 -1964.5073 0 1249000 -1964.5073 -1964.5073 -0.34092691 -0.053506313 -0.44131738 -0.52795703 -1964.5073 0 1249100 -1964.5073 -1964.5073 -0.068852839 -0.058165215 -0.082625741 -0.06576756 -1964.5073 0 1249200 -1964.5073 -1964.5073 -0.0064577352 -0.0070169707 -0.0086186348 -0.0037376001 -1964.5073 0 1249300 -1964.5073 -1964.5073 -3.4177176e-05 5.0045249e-05 5.1582284e-05 -0.00020415906 -1964.5073 0 1249385 -1964.5073 -1964.5073 1.3896498e-06 4.168377e-06 5.8765147e-06 -5.8759424e-06 -1964.5073 0 Loop time of 2.3695 on 1 procs for 964 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 = -1964.50159441 -1964.50729993 -1964.50729993 Force two-norm initial, final = 4.20001 1.45258e-08 Force max component initial, final = 3.9954 5.10986e-09 Final line search alpha, max atom move = 1 5.10986e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8578 | 1.8578 | 1.8578 | 0.0 | 78.41 Neigh | 0.24955 | 0.24955 | 0.24955 | 0.0 | 10.53 Comm | 0.087749 | 0.087749 | 0.087749 | 0.0 | 3.70 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.04 Other | | 0.1731 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1249385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249385 -1963.2717 -1963.2717 7529.6374 -931.74974 290.82656 23229.835 -1963.2717 0 1249400 -1963.3781 -1963.3781 -1276.4827 -893.23231 -1193.5912 -1742.6245 -1963.3781 0 1249500 -1963.3956 -1963.3956 227.81985 121.74701 464.92326 96.789286 -1963.3956 0 1249600 -1963.396 -1963.396 12.309824 38.397079 -69.709719 68.242113 -1963.396 0 1249700 -1963.396 -1963.396 -11.491101 -11.146845 7.3406393 -30.667096 -1963.396 0 1249800 -1963.396 -1963.396 0.77672207 1.2129174 0.90539552 0.21185326 -1963.396 0 1249900 -1963.396 -1963.396 -0.092821462 -0.12230311 0.39236706 -0.54852833 -1963.396 0 1250000 -1963.396 -1963.396 -0.00090676205 0.00037330051 0.0020684386 -0.0051620253 -1963.396 0 1250100 -1963.396 -1963.396 -2.6727415e-06 -5.4818502e-07 -5.2914415e-06 -2.1785981e-06 -1963.396 0 1250200 -1963.396 -1963.396 1.1032717e-07 4.0665552e-08 9.7847309e-08 1.9246864e-07 -1963.396 0 1250271 -1963.396 -1963.396 1.0891058e-07 2.0646305e-07 4.9733191e-08 7.0535511e-08 -1963.396 0 Loop time of 2.12749 on 1 procs for 886 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 = -1963.27170643 -1963.39598564 -1963.39598564 Force two-norm initial, final = 21.1116 2.24149e-10 Force max component initial, final = 20.1989 1.79627e-10 Final line search alpha, max atom move = 1 1.79627e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5896 | 1.5896 | 1.5896 | 0.0 | 74.72 Neigh | 0.25576 | 0.25576 | 0.25576 | 0.0 | 12.02 Comm | 0.092682 | 0.092682 | 0.092682 | 0.0 | 4.36 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.05 Other | | 0.1882 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 223 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 : 1250271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250271 -1962.3599 -1962.3599 6281.1182 -1288.3429 282.21571 19849.482 -1962.3599 0 1250300 -1962.4438 -1962.4438 -993.27245 -1328.9992 -860.18425 -790.63392 -1962.4438 0 1250400 -1962.4518 -1962.4518 -84.233644 -373.3827 221.25164 -100.56987 -1962.4518 0 1250500 -1962.4518 -1962.4518 5.9094321 0.42033568 6.6183722 10.689589 -1962.4518 0 1250600 -1962.4519 -1962.4519 -3.0566599 -0.1147331 2.8551881 -11.910435 -1962.4519 0 1250700 -1962.4519 -1962.4519 3.5250359 5.376871 6.4997539 -1.3015172 -1962.4519 0 1250800 -1962.4519 -1962.4519 0.024479344 -0.20486744 0.031742597 0.24656287 -1962.4519 0 1250900 -1962.4519 -1962.4519 0.0008523744 -0.0026568182 0.0014115118 0.0038024296 -1962.4519 0 1251000 -1962.4519 -1962.4519 -0.0070537896 -0.0047621259 -0.0077321305 -0.0086671125 -1962.4519 0 1251003 -1962.4519 -1962.4519 0.001540427 0.0013393566 0.0016649887 0.0016169358 -1962.4519 0 Loop time of 1.66514 on 1 procs for 732 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 = -1962.35992767 -1962.45185424 -1962.45185424 Force two-norm initial, final = 18.0586 2.62303e-06 Force max component initial, final = 17.2683 1.44904e-06 Final line search alpha, max atom move = 1 1.44904e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 69.37 Neigh | 0.29992 | 0.29992 | 0.29992 | 0.0 | 18.01 Comm | 0.062346 | 0.062346 | 0.062346 | 0.0 | 3.74 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.05 Other | | 0.1467 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 254 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 : 1251003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251003 -1961.6082 -1961.6082 5242.8429 -1165.9303 303.6329 16590.826 -1961.6082 0 1251100 -1961.6722 -1961.6722 85.13027 100.97743 51.637269 102.77611 -1961.6722 0 1251200 -1961.6726 -1961.6726 74.446865 14.526311 176.43189 32.382393 -1961.6726 0 1251300 -1961.6727 -1961.6727 7.8277867 5.3386713 -9.9935235 28.138212 -1961.6727 0 1251400 -1961.6727 -1961.6727 -1.4844714 -3.0647981 3.8941985 -5.2828145 -1961.6727 0 1251500 -1961.6727 -1961.6727 1.4423514 4.1418528 -0.0047599266 0.18996125 -1961.6727 0 1251600 -1961.6727 -1961.6727 0.060759895 -0.3335873 0.30648858 0.2093784 -1961.6727 0 1251700 -1961.6727 -1961.6727 0.14948166 -0.056711907 -0.16959076 0.67474767 -1961.6727 0 1251800 -1961.6727 -1961.6727 5.6820126e-05 0.00065029062 0.011102777 -0.011582608 -1961.6727 0 1251900 -1961.6727 -1961.6727 0.00011182649 0.00016310393 1.3009036e-05 0.00015936651 -1961.6727 0 1252000 -1961.6727 -1961.6727 1.1962044e-10 -5.2247406e-07 3.2439169e-07 1.9844123e-07 -1961.6727 0 1252002 -1961.6727 -1961.6727 2.8373414e-07 3.6245831e-07 2.5909344e-07 2.2965067e-07 -1961.6727 0 Loop time of 2.14937 on 1 procs for 999 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 = -1961.60816953 -1961.67265778 -1961.67265778 Force two-norm initial, final = 15.0888 4.67032e-10 Force max component initial, final = 14.4397 3.15594e-10 Final line search alpha, max atom move = 1 3.15594e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5839 | 1.5839 | 1.5839 | 0.0 | 73.69 Neigh | 0.28399 | 0.28399 | 0.28399 | 0.0 | 13.21 Comm | 0.073641 | 0.073641 | 0.073641 | 0.0 | 3.43 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.05 Other | | 0.2064 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59900 ave 59900 max 59900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59900 Ave neighs/atom = 516.379 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 : 1252002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252002 -1961.0096 -1961.0096 4059.2961 -1132.1644 170.89332 13139.159 -1961.0096 0 1252100 -1961.051 -1961.051 36.83008 -55.817942 168.75016 -2.4419782 -1961.051 0 1252200 -1961.0511 -1961.0511 12.175179 -27.242163 52.390371 11.377328 -1961.0511 0 1252300 -1961.0511 -1961.0511 -3.882041 20.729031 -25.424704 -6.9504496 -1961.0511 0 1252400 -1961.0511 -1961.0511 19.12309 11.530098 44.194854 1.6443173 -1961.0511 0 1252500 -1961.0511 -1961.0511 -0.14504485 -0.3174134 -0.21001768 0.092296528 -1961.0511 0 1252600 -1961.0511 -1961.0511 -0.029061831 -0.0011603628 -0.045844498 -0.040180632 -1961.0511 0 1252700 -1961.0511 -1961.0511 -0.0014192781 -0.0013279545 -0.0013401958 -0.0015896839 -1961.0511 0 1252793 -1961.0511 -1961.0511 -2.5370507e-07 -3.3363867e-07 -4.1325578e-07 -1.4220749e-08 -1961.0511 0 Loop time of 1.82333 on 1 procs for 791 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 = -1961.00957673 -1961.05111136 -1961.05111136 Force two-norm initial, final = 11.9657 6.53912e-10 Force max component initial, final = 11.4399 3.59908e-10 Final line search alpha, max atom move = 1 3.59908e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.32 | 1.32 | 1.32 | 0.0 | 72.40 Neigh | 0.22776 | 0.22776 | 0.22776 | 0.0 | 12.49 Comm | 0.0586 | 0.0586 | 0.0586 | 0.0 | 3.21 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.05 Other | | 0.2158 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 1252793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252793 -1960.5576 -1960.5576 2996.002 -997.59833 116.74006 9868.8642 -1960.5576 0 1252800 -1960.5733 -1960.5733 892.09476 676.03714 332.44015 1667.807 -1960.5733 0 1252900 -1960.5813 -1960.5813 -25.356477 -74.124326 27.822104 -29.767208 -1960.5813 0 1253000 -1960.5815 -1960.5815 28.494425 136.2902 -163.61883 112.8119 -1960.5815 0 1253100 -1960.5815 -1960.5815 -6.9485737 4.680088 -22.212507 -3.3133018 -1960.5815 0 1253200 -1960.5815 -1960.5815 0.023127983 -0.051151634 -0.012335644 0.13287123 -1960.5815 0 1253300 -1960.5815 -1960.5815 -0.11168357 -0.1272985 -0.11179642 -0.095955782 -1960.5815 0 1253400 -1960.5815 -1960.5815 0.04288976 0.092749533 0.0054450987 0.030474648 -1960.5815 0 1253500 -1960.5815 -1960.5815 0.084139334 -0.043071033 -1.0762113 1.3717003 -1960.5815 0 1253600 -1960.5815 -1960.5815 0.0048020337 0.0050726759 0.0052452003 0.0040882248 -1960.5815 0 1253700 -1960.5815 -1960.5815 1.0954906e-05 3.7431847e-05 3.44586e-05 -3.9025729e-05 -1960.5815 0 1253800 -1960.5815 -1960.5815 3.788174e-07 1.3671081e-06 1.9967375e-06 -2.2273934e-06 -1960.5815 0 1253900 -1960.5815 -1960.5815 1.3870681e-07 6.028188e-08 3.8947554e-07 -3.3636995e-08 -1960.5815 0 1253962 -1960.5815 -1960.5815 1.3838158e-08 3.1248751e-08 7.2509456e-08 -6.2243734e-08 -1960.5815 0 Loop time of 2.59039 on 1 procs for 1169 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 = -1960.55759987 -1960.58148254 -1960.58148254 Force two-norm initial, final = 9.0005 1.04229e-10 Force max component initial, final = 8.59513 6.3164e-11 Final line search alpha, max atom move = 1 6.3164e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.972 | 1.972 | 1.972 | 0.0 | 76.13 Neigh | 0.24235 | 0.24235 | 0.24235 | 0.0 | 9.36 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 4.14 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.05 Other | | 0.2673 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 Neighbor list builds = 168 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 : 1253962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253962 -1960.2453 -1960.2453 2112.57 -672.33346 126.25235 6883.791 -1960.2453 0 1254000 -1960.2561 -1960.2561 180.99922 383.64657 -106.96233 266.31342 -1960.2561 0 1254100 -1960.2569 -1960.2569 -8.9714984 -9.4949811 -8.2415053 -9.1780088 -1960.2569 0 1254200 -1960.257 -1960.257 61.095191 56.601701 70.014691 56.669182 -1960.257 0 1254300 -1960.257 -1960.257 0.5530343 2.684468 -1.0397702 0.014405089 -1960.257 0 1254360 -1960.257 -1960.257 0.09837839 0.62403139 -0.31419184 -0.014704378 -1960.257 0 Loop time of 0.98591 on 1 procs for 398 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 = -1960.24534394 -1960.25696223 -1960.25696223 Force two-norm initial, final = 6.27004 0.000737666 Force max component initial, final = 5.9967 0.000543712 Final line search alpha, max atom move = 1 0.000543712 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62888 | 0.62888 | 0.62888 | 0.0 | 63.79 Neigh | 0.22338 | 0.22338 | 0.22338 | 0.0 | 22.66 Comm | 0.0302 | 0.0302 | 0.0302 | 0.0 | 3.06 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.05 Other | | 0.1029 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 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 : 1254360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254360 -1960.0686 -1960.0686 1235.3055 -298.80102 116.31232 3888.4051 -1960.0686 0 1254400 -1960.0722 -1960.0722 -440.16323 -383.75486 -374.23494 -562.4999 -1960.0722 0 1254500 -1960.0724 -1960.0724 -23.195446 -64.67861 -2.1791026 -2.7286245 -1960.0724 0 1254600 -1960.0724 -1960.0724 2.3261213 -1.2204068 4.4346078 3.7641629 -1960.0724 0 1254700 -1960.0724 -1960.0724 -0.19640352 0.13511029 -0.29369362 -0.43062722 -1960.0724 0 1254800 -1960.0724 -1960.0724 0.060307241 0.08087764 0.021986892 0.078057192 -1960.0724 0 1254900 -1960.0724 -1960.0724 0.0059695584 0.013101969 0.013124548 -0.0083178424 -1960.0724 0 1255000 -1960.0724 -1960.0724 -2.8820733e-06 -7.2891307e-05 1.0288443e-05 5.3956644e-05 -1960.0724 0 1255100 -1960.0724 -1960.0724 -8.479175e-06 1.7345283e-05 -3.3060992e-05 -9.7218155e-06 -1960.0724 0 1255166 -1960.0724 -1960.0724 -1.0693394e-08 -1.8182098e-08 1.0575965e-08 -2.447405e-08 -1960.0724 0 Loop time of 1.54076 on 1 procs for 806 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 = -1960.06858726 -1960.0723582 -1960.0723582 Force two-norm initial, final = 3.53615 1.2853e-10 Force max component initial, final = 3.38788 2.98863e-11 Final line search alpha, max atom move = 1 2.98863e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1163 | 1.1163 | 1.1163 | 0.0 | 72.45 Neigh | 0.12492 | 0.12492 | 0.12492 | 0.0 | 8.11 Comm | 0.06887 | 0.06887 | 0.06887 | 0.0 | 4.47 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.06 Other | | 0.2296 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1255166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255166 -1960.0262 -1960.0262 315.81472 -55.437848 14.646983 988.23502 -1960.0262 0 1255200 -1960.0264 -1960.0264 -37.621744 -122.19577 -44.723428 54.053967 -1960.0264 0 1255300 -1960.0264 -1960.0264 -8.310473 -0.73403803 -4.0434404 -20.153941 -1960.0264 0 1255400 -1960.0264 -1960.0264 0.73890629 2.1660267 2.1468721 -2.0961799 -1960.0264 0 1255500 -1960.0264 -1960.0264 -0.074024831 -0.29803159 0.29295435 -0.21699725 -1960.0264 0 1255600 -1960.0264 -1960.0264 0.048682252 0.019182079 0.066564519 0.060300156 -1960.0264 0 1255700 -1960.0264 -1960.0264 -0.00032286436 0.00014410022 -0.0002595018 -0.00085319151 -1960.0264 0 1255800 -1960.0264 -1960.0264 -1.630501e-05 1.5221272e-05 -0.00010469537 4.0559071e-05 -1960.0264 0 1255900 -1960.0264 -1960.0264 2.0534544e-06 -1.4683888e-05 1.8198599e-05 2.6456522e-06 -1960.0264 0 1255988 -1960.0264 -1960.0264 4.0485898e-08 1.273111e-08 -1.6326426e-09 1.1035923e-07 -1960.0264 0 Loop time of 1.48733 on 1 procs for 822 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 = -1960.02617514 -1960.02641756 -1960.02641756 Force two-norm initial, final = 0.896079 2.09462e-10 Force max component initial, final = 0.861111 9.61631e-11 Final line search alpha, max atom move = 1 9.61631e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1517 | 1.1517 | 1.1517 | 0.0 | 77.44 Neigh | 0.11164 | 0.11164 | 0.11164 | 0.0 | 7.51 Comm | 0.077043 | 0.077043 | 0.077043 | 0.0 | 5.18 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.1458 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 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 : 1255988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255988 -1960.1172 -1960.1172 -576.5269 147.65409 -13.105242 -1864.1295 -1960.1172 0 1256000 -1960.1179 -1960.1179 -7.273604 -31.498388 -53.196851 62.874426 -1960.1179 0 1256100 -1960.1181 -1960.1181 -23.445742 38.123934 -33.290587 -75.170573 -1960.1181 0 1256200 -1960.1181 -1960.1181 -4.6683676 -5.3679876 -6.1642123 -2.472903 -1960.1181 0 1256300 -1960.1181 -1960.1181 1.8636388 3.3446344 2.4974357 -0.25115373 -1960.1181 0 1256400 -1960.1181 -1960.1181 0.11128837 -0.18436081 0.3682913 0.14993461 -1960.1181 0 1256500 -1960.1181 -1960.1181 0.0024222898 0.013556394 0.0014281658 -0.0077176908 -1960.1181 0 1256600 -1960.1181 -1960.1181 1.1606317e-06 2.142747e-05 -1.3245958e-05 -4.6996166e-06 -1960.1181 0 1256700 -1960.1181 -1960.1181 9.7881583e-09 -1.1411564e-08 -7.4676758e-08 1.154528e-07 -1960.1181 0 1256800 -1960.1181 -1960.1181 1.1396827e-07 5.2993174e-08 1.5400512e-07 1.3490651e-07 -1960.1181 0 1256823 -1960.1181 -1960.1181 4.3370761e-08 1.5141437e-08 4.41759e-08 7.0794946e-08 -1960.1181 0 Loop time of 2.59905 on 1 procs for 835 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 = -1960.11720022 -1960.11809501 -1960.11809501 Force two-norm initial, final = 1.69449 9.73699e-11 Force max component initial, final = 1.62437 6.16896e-11 Final line search alpha, max atom move = 1 6.16896e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0306 | 2.0306 | 2.0306 | 0.0 | 78.13 Neigh | 0.22368 | 0.22368 | 0.22368 | 0.0 | 8.61 Comm | 0.06909 | 0.06909 | 0.06909 | 0.0 | 2.66 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.03 Other | | 0.2745 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 1256823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256823 -1960.3418 -1960.3418 -1430.1639 454.08124 -122.86462 -4621.7084 -1960.3418 0 1256900 -1960.3474 -1960.3474 36.455451 -112.74545 240.23145 -18.119647 -1960.3474 0 1257000 -1960.3475 -1960.3475 9.27703 33.583608 -12.563232 6.8107137 -1960.3475 0 1257100 -1960.3475 -1960.3475 -7.9738651 -15.766939 -2.7682282 -5.3864282 -1960.3475 0 1257200 -1960.3475 -1960.3475 0.0068442518 -0.13908605 0.050596423 0.10902239 -1960.3475 0 1257300 -1960.3475 -1960.3475 0.81521676 1.3282786 0.082292497 1.0350792 -1960.3475 0 1257372 -1960.3475 -1960.3475 0.010041252 0.025302986 -0.045774012 0.050594782 -1960.3475 0 Loop time of 2.00689 on 1 procs for 549 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 = -1960.34184972 -1960.34746996 -1960.34746996 Force two-norm initial, final = 4.20964 0.000107698 Force max component initial, final = 4.0271 4.40853e-05 Final line search alpha, max atom move = 1 4.40853e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4209 | 1.4209 | 1.4209 | 0.0 | 70.80 Neigh | 0.2644 | 0.2644 | 0.2644 | 0.0 | 13.17 Comm | 0.11923 | 0.11923 | 0.11923 | 0.0 | 5.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.03 Other | | 0.2016 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 1257372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257372 -1960.7037 -1960.7037 -2256.1407 634.06956 -99.14261 -7303.3491 -1960.7037 0 1257400 -1960.7168 -1960.7168 -28.0202 -117.53337 -72.191284 105.66405 -1960.7168 0 1257500 -1960.7179 -1960.7179 -288.7543 -420.81032 103.34542 -548.798 -1960.7179 0 1257600 -1960.718 -1960.718 8.1391666 23.774836 -13.055861 13.698525 -1960.718 0 1257700 -1960.718 -1960.718 0.29153886 1.2769275 -0.93906751 0.53675661 -1960.718 0 1257800 -1960.718 -1960.718 0.0088682637 0.022215787 -0.048625463 0.053014467 -1960.718 0 1257900 -1960.718 -1960.718 -0.16417285 -0.24288641 -0.044148887 -0.20548324 -1960.718 0 1257967 -1960.718 -1960.718 0.00094026451 0.062575575 0.022426153 -0.082180934 -1960.718 0 Loop time of 2.14472 on 1 procs for 595 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 = -1960.70365281 -1960.71801883 -1960.71801883 Force two-norm initial, final = 6.64631 0.00011024 Force max component initial, final = 6.36298 7.15992e-05 Final line search alpha, max atom move = 1 7.15992e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4967 | 1.4967 | 1.4967 | 0.0 | 69.78 Neigh | 0.38214 | 0.38214 | 0.38214 | 0.0 | 17.82 Comm | 0.08516 | 0.08516 | 0.08516 | 0.0 | 3.97 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.03 Other | | 0.1799 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 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 : 1257967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257967 -1961.2079 -1961.2079 -3115.5648 810.6062 -174.81911 -9982.4816 -1961.2079 0 1258000 -1961.2333 -1961.2333 195.12233 654.65413 -51.332229 -17.954927 -1961.2333 0 1258100 -1961.2352 -1961.2352 -66.392946 26.054481 -206.68244 -18.550882 -1961.2352 0 1258200 -1961.2352 -1961.2352 -4.1889283 -20.193541 16.617303 -8.9905461 -1961.2352 0 1258300 -1961.2352 -1961.2352 -1.9062646 -2.2612378 -1.2896426 -2.1679136 -1961.2352 0 1258400 -1961.2352 -1961.2352 0.56776909 0.46733133 -0.2159403 1.4519162 -1961.2352 0 1258500 -1961.2352 -1961.2352 -0.080374059 1.0980456 -0.36827168 -0.97089607 -1961.2352 0 1258600 -1961.2352 -1961.2352 0.016173703 0.40904748 -0.12095643 -0.23956994 -1961.2352 0 1258700 -1961.2352 -1961.2352 0.11709649 0.33360024 0.092865627 -0.075176395 -1961.2352 0 1258800 -1961.2352 -1961.2352 0.036387695 0.24392323 0.19508129 -0.32984144 -1961.2352 0 1258900 -1961.2352 -1961.2352 -0.065621586 -0.028357745 0.078296898 -0.24680391 -1961.2352 0 1259000 -1961.2352 -1961.2352 0.12021612 0.11566786 0.12381661 0.12116389 -1961.2352 0 1259100 -1961.2352 -1961.2352 -6.5469828e-05 -0.0063839653 0.0041102433 0.0020773126 -1961.2352 0 1259200 -1961.2352 -1961.2352 -2.5291458e-05 -1.7097473e-05 -3.1538127e-05 -2.7238775e-05 -1961.2352 0 1259227 -1961.2352 -1961.2352 -2.4966923e-06 3.0425709e-06 -6.0140335e-06 -4.5186145e-06 -1961.2352 0 Loop time of 4.24616 on 1 procs for 1260 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 = -1961.20793553 -1961.23524832 -1961.23524832 Force two-norm initial, final = 9.08069 1.08063e-08 Force max component initial, final = 8.69553 5.23748e-09 Final line search alpha, max atom move = 1 5.23748e-09 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3002 | 3.3002 | 3.3002 | 0.0 | 77.72 Neigh | 0.34126 | 0.34126 | 0.34126 | 0.0 | 8.04 Comm | 0.17948 | 0.17948 | 0.17948 | 0.0 | 4.23 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.03 Other | | 0.4235 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1259227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259227 -1961.8613 -1961.8613 -3919.6988 971.47223 -198.91443 -12531.654 -1961.8613 0 1259300 -1961.9048 -1961.9048 -67.818755 -92.23836 -79.095236 -32.122668 -1961.9048 0 1259400 -1961.9056 -1961.9056 -5.2821671 -0.65873784 -6.4379112 -8.7498522 -1961.9056 0 1259500 -1961.9056 -1961.9056 -4.4056354 0.44920033 -3.2061275 -10.459979 -1961.9056 0 1259600 -1961.9056 -1961.9056 -7.4822007 -7.486046 -12.08545 -2.8751057 -1961.9056 0 1259700 -1961.9056 -1961.9056 0.65431932 0.48757734 0.67560913 0.79977148 -1961.9056 0 1259800 -1961.9056 -1961.9056 0.063265686 -0.053613136 0.10981205 0.13359815 -1961.9056 0 1259900 -1961.9056 -1961.9056 -0.033130353 -0.044072096 -0.04243859 -0.012880371 -1961.9056 0 1260000 -1961.9056 -1961.9056 -1.124065e-06 1.4095951e-05 2.0197092e-05 -3.7665238e-05 -1961.9056 0 1260003 -1961.9056 -1961.9056 7.0909914e-06 -6.8372471e-05 7.5017782e-05 1.4627663e-05 -1961.9056 0 Loop time of 2.65946 on 1 procs for 776 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 = -1961.86127526 -1961.90562407 -1961.90562407 Force two-norm initial, final = 11.4026 1.18157e-07 Force max component initial, final = 10.9132 6.53103e-08 Final line search alpha, max atom move = 1 6.53103e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9922 | 1.9922 | 1.9922 | 0.0 | 74.91 Neigh | 0.30822 | 0.30822 | 0.30822 | 0.0 | 11.59 Comm | 0.062989 | 0.062989 | 0.062989 | 0.0 | 2.37 Output | 0.012426 | 0.012426 | 0.012426 | 0.0 | 0.47 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.03 Other | | 0.2828 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 166 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 : 1260003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260003 -1962.6711 -1962.6711 -4759.4593 1025.8128 -245.31639 -15058.874 -1962.6711 0 1260100 -1962.7357 -1962.7357 617.73886 568.84825 597.67819 686.69013 -1962.7357 0 1260200 -1962.7364 -1962.7364 -49.774279 -77.458218 -41.848913 -30.015706 -1962.7364 0 1260300 -1962.7364 -1962.7364 -2.9109116 -7.8180151 -1.1745395 0.25981986 -1962.7364 0 1260400 -1962.7364 -1962.7364 0.54628402 -2.0153336 -0.00043624986 3.6546219 -1962.7364 0 1260500 -1962.7364 -1962.7364 0.079274136 -0.4116468 -0.032479467 0.68194867 -1962.7364 0 1260600 -1962.7364 -1962.7364 0.055296522 -0.45912773 -0.13456568 0.75958298 -1962.7364 0 1260700 -1962.7364 -1962.7364 0.019268394 -0.08768009 -0.065355995 0.21084127 -1962.7364 0 1260800 -1962.7364 -1962.7364 0.0046991619 0.0030741358 0.020911726 -0.0098883757 -1962.7364 0 1260900 -1962.7364 -1962.7364 0.00014276718 5.6636741e-05 0.00016026936 0.00021139545 -1962.7364 0 1261000 -1962.7364 -1962.7364 -3.8016876e-07 -5.1986843e-07 -1.7659014e-07 -4.440477e-07 -1962.7364 0 1261100 -1962.7364 -1962.7364 -6.5919525e-09 -4.1150903e-08 -9.0335682e-08 1.1171073e-07 -1962.7364 0 1261121 -1962.7364 -1962.7364 8.7865072e-08 7.6414171e-08 1.3440731e-07 5.2773736e-08 -1962.7364 0 Loop time of 3.81131 on 1 procs for 1118 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 = -1962.67107685 -1962.73642846 -1962.73642846 Force two-norm initial, final = 13.6982 1.5295e-10 Force max component initial, final = 13.1098 1.1697e-10 Final line search alpha, max atom move = 1 1.1697e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9906 | 2.9906 | 2.9906 | 0.0 | 78.47 Neigh | 0.35073 | 0.35073 | 0.35073 | 0.0 | 9.20 Comm | 0.17993 | 0.17993 | 0.17993 | 0.0 | 4.72 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.03 Other | | 0.2885 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1261121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261121 -1963.6422 -1963.6422 -5619.6234 948.12784 -247.45716 -17559.541 -1963.6422 0 1261200 -1963.7306 -1963.7306 -537.84245 -752.02353 -52.505792 -808.99804 -1963.7306 0 1261300 -1963.7325 -1963.7325 9.819178 56.172397 35.282865 -61.997727 -1963.7325 0 1261400 -1963.7325 -1963.7325 11.755627 5.7763123 19.60553 9.8850397 -1963.7325 0 1261500 -1963.7325 -1963.7325 2.6556617 4.5916917 1.9258617 1.4494319 -1963.7325 0 1261600 -1963.7325 -1963.7325 -0.43786688 -1.4502078 1.3802107 -1.2436036 -1963.7325 0 1261700 -1963.7325 -1963.7325 0.20072205 0.6903077 -0.11773467 0.029593132 -1963.7325 0 1261800 -1963.7325 -1963.7325 -0.014864883 -0.017314656 -0.0048025335 -0.022477458 -1963.7325 0 1261900 -1963.7325 -1963.7325 4.6829525e-07 1.1337184e-05 -3.2935616e-06 -6.6387371e-06 -1963.7325 0 1261917 -1963.7325 -1963.7325 4.3148525e-06 3.1726038e-06 4.7387519e-06 5.0332017e-06 -1963.7325 0 Loop time of 3.01099 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 = -1963.64218473 -1963.73250912 -1963.73250912 Force two-norm initial, final = 15.9601 6.97333e-09 Force max component initial, final = 15.2808 4.38006e-09 Final line search alpha, max atom move = 1 4.38006e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1978 | 2.1978 | 2.1978 | 0.0 | 72.99 Neigh | 0.49646 | 0.49646 | 0.49646 | 0.0 | 16.49 Comm | 0.09841 | 0.09841 | 0.09841 | 0.0 | 3.27 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.03 Other | | 0.2172 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 234 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 : 1261917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261917 -1964.7768 -1964.7768 -6404.9138 734.95551 -170.14846 -19779.548 -1964.7768 0 1262000 -1964.8929 -1964.8929 -195.36426 -354.98295 -43.727915 -187.38191 -1964.8929 0 1262100 -1964.8945 -1964.8945 43.576166 -158.58243 49.021632 240.2893 -1964.8945 0 1262200 -1964.8946 -1964.8946 -6.8820426 -13.397045 -2.7004764 -4.5486062 -1964.8946 0 1262300 -1964.8946 -1964.8946 2.2910208 5.067103 1.3215844 0.48437497 -1964.8946 0 1262400 -1964.8946 -1964.8946 -1.6912815 0.21694027 -1.8234 -3.4673847 -1964.8946 0 1262500 -1964.8946 -1964.8946 0.56866842 1.3023398 0.78067817 -0.37701272 -1964.8946 0 1262600 -1964.8946 -1964.8946 -0.24894621 -0.68397297 -0.045148361 -0.017717285 -1964.8946 0 1262700 -1964.8946 -1964.8946 -0.029015865 -0.029493496 -0.013616293 -0.043937805 -1964.8946 0 1262800 -1964.8946 -1964.8946 -0.03422111 -0.0074078774 -0.00053682926 -0.094718623 -1964.8946 0 1262803 -1964.8946 -1964.8946 0.014361494 0.0086190728 -0.017392696 0.051858106 -1964.8946 0 Loop time of 3.09816 on 1 procs for 886 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 = -1964.77676768 -1964.89455945 -1964.89455945 Force two-norm initial, final = 17.9729 4.88321e-05 Force max component initial, final = 17.2048 4.51084e-05 Final line search alpha, max atom move = 1 4.51084e-05 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2777 | 2.2777 | 2.2777 | 0.0 | 73.52 Neigh | 0.42342 | 0.42342 | 0.42342 | 0.0 | 13.67 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 4.11 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.03 Other | | 0.2684 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1262803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262803 -1966.0685 -1966.0685 -7087.5882 516.37525 -99.400148 -21679.74 -1966.0685 0 1262900 -1966.2115 -1966.2115 -339.15749 438.48363 -1439.642 -16.314047 -1966.2115 0 1263000 -1966.2125 -1966.2125 45.55522 55.714816 63.193473 17.757372 -1966.2125 0 1263100 -1966.2125 -1966.2125 -9.9549948 0.0079932798 -17.766855 -12.106123 -1966.2125 0 1263200 -1966.2125 -1966.2125 -3.2390649 -10.126623 1.3019407 -0.89251214 -1966.2125 0 1263300 -1966.2125 -1966.2125 -2.0335 -3.5671316 -1.5210828 -1.0122856 -1966.2125 0 1263400 -1966.2125 -1966.2125 0.31463938 0.23197388 0.39390041 0.31804386 -1966.2125 0 1263500 -1966.2125 -1966.2125 -0.19316157 -0.16771304 -0.309733 -0.10203868 -1966.2125 0 1263561 -1966.2125 -1966.2125 0.0096548064 0.045924195 -0.0071406323 -0.0098191433 -1966.2125 0 Loop time of 2.77513 on 1 procs for 758 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 = -1966.06854101 -1966.21252451 -1966.21252451 Force two-norm initial, final = 19.7004 4.16942e-05 Force max component initial, final = 18.8478 3.9899e-05 Final line search alpha, max atom move = 1 3.9899e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8302 | 1.8302 | 1.8302 | 0.0 | 65.95 Neigh | 0.55303 | 0.55303 | 0.55303 | 0.0 | 19.93 Comm | 0.11915 | 0.11915 | 0.11915 | 0.0 | 4.29 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.03 Other | | 0.2717 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 218 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 : 1263561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263561 -1967.489 -1967.489 -7530.7229 44.866056 180.60343 -22817.638 -1967.489 0 1263600 -1967.6423 -1967.6423 -483.38317 -816.20147 1569.8701 -2203.8182 -1967.6423 0 1263700 -1967.6525 -1967.6525 89.565736 338.29962 127.55563 -197.15805 -1967.6525 0 1263800 -1967.6526 -1967.6526 -40.788468 -192.62938 47.855753 22.408227 -1967.6526 0 1263900 -1967.6526 -1967.6526 -17.783207 -16.494887 -31.976799 -4.8779355 -1967.6526 0 1264000 -1967.6526 -1967.6526 1.4360198 2.9559073 0.34087698 1.0112752 -1967.6526 0 1264100 -1967.6526 -1967.6526 -0.4781814 -0.087767033 0.29746712 -1.6442443 -1967.6526 0 1264138 -1967.6526 -1967.6526 -0.0018816234 0.026467077 -0.065172982 0.033061034 -1967.6526 0 Loop time of 2.2262 on 1 procs for 577 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 = -1967.48898675 -1967.65264689 -1967.65264689 Force two-norm initial, final = 20.7496 7.61862e-05 Force max component initial, final = 19.8259 5.65985e-05 Final line search alpha, max atom move = 1 5.65985e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5456 | 1.5456 | 1.5456 | 0.0 | 69.43 Neigh | 0.36578 | 0.36578 | 0.36578 | 0.0 | 16.43 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 4.51 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.03 Other | | 0.2136 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 217 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 : 1264138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264138 -1968.9742 -1968.9742 -7792.7732 -754.95451 363.17138 -22986.537 -1968.9742 0 1264200 -1969.1384 -1969.1384 -265.12584 534.30882 506.02141 -1835.7077 -1969.1384 0 1264300 -1969.1431 -1969.1431 -422.34725 -205.91176 -1208.9233 147.79332 -1969.1431 0 1264400 -1969.1432 -1969.1432 0.80709773 11.003966 -11.565652 2.9829792 -1969.1432 0 1264500 -1969.1432 -1969.1432 2.2764825 3.9151413 0.72086772 2.1934386 -1969.1432 0 1264600 -1969.1432 -1969.1432 -0.73120912 -3.3631111 1.2097484 -0.040264691 -1969.1432 0 1264673 -1969.1432 -1969.1432 -0.061822804 -0.069395137 0.0073176515 -0.12339093 -1969.1432 0 Loop time of 2.07542 on 1 procs for 535 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 = -1968.97416731 -1969.14324955 -1969.14324955 Force two-norm initial, final = 20.93 0.000163443 Force max component initial, final = 19.9612 0.00010716 Final line search alpha, max atom move = 1 0.00010716 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2942 | 1.2942 | 1.2942 | 0.0 | 62.36 Neigh | 0.52936 | 0.52936 | 0.52936 | 0.0 | 25.51 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 5.43 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.03 Other | | 0.1385 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 1264673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264673 -1970.4148 -1970.4148 -7503.6401 -1771.0553 818.42032 -21558.285 -1970.4148 0 1264700 -1970.5461 -1970.5461 -1374.8525 200.69263 -6037.8198 1712.5699 -1970.5461 0 1264800 -1970.5646 -1970.5646 81.816698 0.53284495 182.99414 61.92311 -1970.5646 0 1264900 -1970.5647 -1970.5647 -70.580086 -112.39023 -0.44546056 -98.904565 -1970.5647 0 1265000 -1970.5647 -1970.5647 7.7925529 5.1721078 15.12041 3.0851409 -1970.5647 0 1265100 -1970.5647 -1970.5647 0.59502601 0.73185388 0.43025515 0.62296901 -1970.5647 0 1265200 -1970.5647 -1970.5647 0.028203382 0.0076765887 0.0014851238 0.075448433 -1970.5647 0 1265300 -1970.5647 -1970.5647 0.048537468 0.065270825 0.069707006 0.010634574 -1970.5647 0 1265400 -1970.5647 -1970.5647 0.00024842492 0.00014178095 0.00012158877 0.00048190504 -1970.5647 0 1265500 -1970.5647 -1970.5647 9.4077246e-07 -4.1048029e-06 1.6266298e-06 5.3004905e-06 -1970.5647 0 1265535 -1970.5647 -1970.5647 -3.0891177e-07 1.0493861e-07 -4.703455e-07 -5.6132842e-07 -1970.5647 0 Loop time of 3.20282 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 = -1970.41481932 -1970.56473038 -1970.56473038 Force two-norm initial, final = 19.7017 6.47378e-10 Force max component initial, final = 18.7103 4.87219e-10 Final line search alpha, max atom move = 1 4.87219e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.237 | 2.237 | 2.237 | 0.0 | 69.85 Neigh | 0.57153 | 0.57153 | 0.57153 | 0.0 | 17.84 Comm | 0.13696 | 0.13696 | 0.13696 | 0.0 | 4.28 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.03 Other | | 0.2561 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 232 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265535 -1971.645 -1971.645 -6258.574 -2755.2558 1681.8293 -17702.295 -1971.645 0 1265600 -1971.7442 -1971.7442 412.82865 685.51851 202.49558 350.47186 -1971.7442 0 1265700 -1971.7463 -1971.7463 56.06527 -225.90306 124.77389 269.32498 -1971.7463 0 1265800 -1971.7464 -1971.7464 -49.619935 144.3946 -98.035984 -195.21842 -1971.7464 0 1265900 -1971.7464 -1971.7464 -0.27175776 -3.9753575 7.1445922 -3.984508 -1971.7464 0 1266000 -1971.7464 -1971.7464 -0.1186921 -0.16494066 -0.44494909 0.25381345 -1971.7464 0 1266100 -1971.7464 -1971.7464 0.058282312 0.015317796 0.025870348 0.13365879 -1971.7464 0 1266200 -1971.7464 -1971.7464 0.00010426034 0.00036053773 0.000604945 -0.00065270172 -1971.7464 0 1266300 -1971.7464 -1971.7464 7.0454508e-07 5.1926769e-06 -5.792405e-07 -2.4998011e-06 -1971.7464 0 1266400 -1971.7464 -1971.7464 3.637773e-09 8.1009227e-08 -4.2812736e-09 -6.5814635e-08 -1971.7464 0 1266404 -1971.7464 -1971.7464 1.0597896e-07 1.6819959e-07 2.2206996e-08 1.2753031e-07 -1971.7464 0 Loop time of 3.13222 on 1 procs for 869 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 = -1971.64502923 -1971.74635823 -1971.74635823 Force two-norm initial, final = 16.38 2.00867e-10 Force max component initial, final = 15.3557 1.45838e-10 Final line search alpha, max atom move = 1 1.45838e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3438 | 2.3438 | 2.3438 | 0.0 | 74.83 Neigh | 0.43972 | 0.43972 | 0.43972 | 0.0 | 14.04 Comm | 0.087801 | 0.087801 | 0.087801 | 0.0 | 2.80 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.03 Other | | 0.2597 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 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 : 1266404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266404 -1972.4652 -1972.4652 -4146.1443 -3694.2845 2725.388 -11469.536 -1972.4652 0 1266500 -1972.5068 -1972.5068 39.478678 55.083578 35.393929 27.958527 -1972.5068 0 1266600 -1972.5073 -1972.5073 20.96852 -0.99083985 -23.678081 87.57448 -1972.5073 0 1266700 -1972.5073 -1972.5073 -3.0331097 -4.0166872 -3.4404052 -1.6422367 -1972.5073 0 1266800 -1972.5073 -1972.5073 -2.5051106 -2.7209119 -2.3578298 -2.4365902 -1972.5073 0 1266900 -1972.5073 -1972.5073 -0.40088876 0.75500509 -2.2982763 0.3406049 -1972.5073 0 1266969 -1972.5073 -1972.5073 -0.0054395822 -0.02534151 -0.0024807601 0.011503523 -1972.5073 0 Loop time of 2.09021 on 1 procs for 565 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 = -1972.46518417 -1972.50728248 -1972.50728248 Force two-norm initial, final = 11.1973 3.06675e-05 Force max component initial, final = 9.94508 2.19689e-05 Final line search alpha, max atom move = 1 2.19689e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3607 | 1.3607 | 1.3607 | 0.0 | 65.10 Neigh | 0.42775 | 0.42775 | 0.42775 | 0.0 | 20.46 Comm | 0.11843 | 0.11843 | 0.11843 | 0.0 | 5.67 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.03 Other | | 0.1826 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 Neighbor list builds = 194 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 : 1266969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266969 -1972.7408 -1972.7408 -1384.7881 -4437.4296 3854.2676 -3571.2023 -1972.7408 0 1267000 -1972.745 -1972.745 -253.2116 20.752792 -382.2404 -398.14718 -1972.745 0 1267100 -1972.7453 -1972.7453 21.429188 38.427227 -2.6008882 28.461226 -1972.7453 0 1267200 -1972.7453 -1972.7453 -2.1162696 -6.3772013 -2.8954471 2.9238395 -1972.7453 0 1267300 -1972.7453 -1972.7453 1.3874782 1.8408396 2.7421439 -0.42054905 -1972.7453 0 1267400 -1972.7453 -1972.7453 -0.83785686 -1.3679924 -1.6219469 0.47636872 -1972.7453 0 1267500 -1972.7453 -1972.7453 0.29416864 0.057340054 0.4033345 0.42183137 -1972.7453 0 1267600 -1972.7453 -1972.7453 0.024794112 -0.032716177 0.0033496733 0.10374884 -1972.7453 0 1267700 -1972.7453 -1972.7453 0.00092567675 -0.00105475 0.0023060219 0.0015257584 -1972.7453 0 1267800 -1972.7453 -1972.7453 6.229056e-07 1.0968344e-06 1.870925e-07 5.8478991e-07 -1972.7453 0 1267811 -1972.7453 -1972.7453 1.6565454e-07 1.4638962e-07 1.3870214e-07 2.1187187e-07 -1972.7453 0 Loop time of 2.79239 on 1 procs for 842 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 = -1972.74081316 -1972.7453222 -1972.7453222 Force two-norm initial, final = 6.04935 2.9831e-10 Force max component initial, final = 3.84664 1.83666e-10 Final line search alpha, max atom move = 1 1.83666e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2281 | 2.2281 | 2.2281 | 0.0 | 79.79 Neigh | 0.20118 | 0.20118 | 0.20118 | 0.0 | 7.20 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 4.03 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.03 Other | | 0.2495 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60258 ave 60258 max 60258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60258 Ave neighs/atom = 519.466 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 : 1267811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267811 -1972.4894 -1972.4894 1337.5815 -4703.5396 4644.5408 4071.7432 -1972.4894 0 1267900 -1972.4952 -1972.4952 -45.407145 36.07458 -96.498881 -75.797136 -1972.4952 0 1268000 -1972.4953 -1972.4953 -10.413798 -7.5998241 -8.9232797 -14.718291 -1972.4953 0 1268100 -1972.4953 -1972.4953 -2.1016291 4.4915156 -7.2372053 -3.5591977 -1972.4953 0 1268200 -1972.4953 -1972.4953 -0.055638514 -0.28394105 -0.035936306 0.15296182 -1972.4953 0 1268300 -1972.4953 -1972.4953 -0.48995735 -1.3249663 0.16133162 -0.30623739 -1972.4953 0 1268400 -1972.4953 -1972.4953 -0.10488684 -0.13993339 0.1176478 -0.29237493 -1972.4953 0 1268500 -1972.4953 -1972.4953 -0.02799699 0.063044039 0.0003642074 -0.14739922 -1972.4953 0 1268600 -1972.4953 -1972.4953 -0.0054765077 -0.013673347 0.0025362445 -0.0052924206 -1972.4953 0 1268700 -1972.4953 -1972.4953 -9.0239282e-07 -4.9806537e-06 4.679665e-06 -2.4061898e-06 -1972.4953 0 1268800 -1972.4953 -1972.4953 -2.7983131e-06 -9.735599e-07 -3.4482419e-06 -3.9731374e-06 -1972.4953 0 1268875 -1972.4953 -1972.4953 1.1875709e-08 4.7340167e-09 2.3647577e-08 7.2455343e-09 -1972.4953 0 Loop time of 3.40168 on 1 procs for 1064 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 = -1972.4894402 -1972.49533141 -1972.49533141 Force two-norm initial, final = 6.83577 9.37912e-11 Force max component initial, final = 4.07698 2.04953e-11 Final line search alpha, max atom move = 1 2.04953e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7534 | 2.7534 | 2.7534 | 0.0 | 80.94 Neigh | 0.27161 | 0.27161 | 0.27161 | 0.0 | 7.98 Comm | 0.091809 | 0.091809 | 0.091809 | 0.0 | 2.70 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.03 Other | | 0.2834 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 1268875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268875 -1971.8701 -1971.8701 3503.6003 -4458.9215 4939.4661 10030.256 -1971.8701 0 1268900 -1971.8963 -1971.8963 -59.751565 -680.1042 479.29282 21.55668 -1971.8963 0 1269000 -1971.899 -1971.899 12.570852 16.229851 29.312871 -7.8301652 -1971.899 0 1269100 -1971.899 -1971.899 13.123092 4.3815161 47.081984 -12.094224 -1971.899 0 1269200 -1971.899 -1971.899 4.8374407 2.3407914 5.4923948 6.679136 -1971.899 0 1269300 -1971.899 -1971.899 -0.49903863 -0.82726829 -0.35697414 -0.31287346 -1971.899 0 1269400 -1971.899 -1971.899 0.077351558 0.15282586 0.012509244 0.06671957 -1971.899 0 1269500 -1971.899 -1971.899 0.00067783265 0.004793677 0.00099790826 -0.0037580873 -1971.899 0 1269600 -1971.899 -1971.899 8.9497726e-05 8.9944505e-05 8.8742282e-05 8.9806391e-05 -1971.899 0 1269700 -1971.899 -1971.899 -5.4618908e-08 -6.1831979e-08 -7.8595402e-08 -2.3429344e-08 -1971.899 0 1269709 -1971.899 -1971.899 -3.0336853e-08 -2.2724878e-08 -1.9683018e-08 -4.8602664e-08 -1971.899 0 Loop time of 2.42081 on 1 procs for 834 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 = -1971.87008546 -1971.89900185 -1971.89900185 Force two-norm initial, final = 10.8215 9.45071e-11 Force max component initial, final = 8.69479 4.2129e-11 Final line search alpha, max atom move = 1 4.2129e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8744 | 1.8744 | 1.8744 | 0.0 | 77.43 Neigh | 0.2086 | 0.2086 | 0.2086 | 0.0 | 8.62 Comm | 0.08646 | 0.08646 | 0.08646 | 0.0 | 3.57 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.04 Other | | 0.2502 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 1269709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269709 -1971.0828 -1971.0828 4708.3232 -3945.5811 4744.3192 13326.231 -1971.0828 0 1269800 -1971.1298 -1971.1298 -126.8126 -77.810147 129.9687 -432.59635 -1971.1298 0 1269900 -1971.1306 -1971.1306 -18.316776 -94.80062 -1.4573061 41.307598 -1971.1306 0 1270000 -1971.1306 -1971.1306 -4.3629271 -6.1747438 -3.1354048 -3.7786328 -1971.1306 0 1270100 -1971.1306 -1971.1306 -1.1191835 3.0794712 2.5062556 -8.9432772 -1971.1306 0 1270200 -1971.1306 -1971.1306 0.14676282 0.22352285 0.14386276 0.072902843 -1971.1306 0 1270300 -1971.1306 -1971.1306 0.012796678 0.018198072 0.009963475 0.010228487 -1971.1306 0 1270400 -1971.1306 -1971.1306 -0.00066416487 5.106459e-05 -0.00088862168 -0.0011549375 -1971.1306 0 1270492 -1971.1306 -1971.1306 -2.2429954e-08 1.8972724e-07 3.8435785e-08 -2.9545288e-07 -1971.1306 0 Loop time of 2.742 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 = -1971.08281688 -1971.13062698 -1971.13062698 Force two-norm initial, final = 13.2713 3.2318e-10 Force max component initial, final = 11.5542 2.56149e-10 Final line search alpha, max atom move = 1 2.56149e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.101 | 2.101 | 2.101 | 0.0 | 76.62 Neigh | 0.27324 | 0.27324 | 0.27324 | 0.0 | 9.96 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 3.71 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.03 Other | | 0.2651 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 Neighbor list builds = 161 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 : 1270492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270492 -1970.2798 -1970.2798 4944.0459 -3373.986 4283.4118 13922.712 -1970.2798 0 1270500 -1970.3156 -1970.3156 2624.6127 4840.4796 1017.5568 2015.8015 -1970.3156 0 1270600 -1970.3316 -1970.3316 2.8620739 5.4649367 -182.69765 185.81893 -1970.3316 0 1270700 -1970.3317 -1970.3317 12.736837 0.79592087 26.556282 10.858307 -1970.3317 0 1270800 -1970.3317 -1970.3317 3.0368684 -3.7767126 5.5940933 7.2932244 -1970.3317 0 1270900 -1970.3317 -1970.3317 -1.9407157 -1.5836211 -0.51333561 -3.7251905 -1970.3317 0 1270990 -1970.3317 -1970.3317 0.12986577 -0.53515175 0.84969165 0.075057422 -1970.3317 0 Loop time of 1.93799 on 1 procs for 498 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 = -1970.27980626 -1970.33168244 -1970.33168244 Force two-norm initial, final = 13.5442 0.000939082 Force max component initial, final = 12.0746 0.000737053 Final line search alpha, max atom move = 1 0.000737053 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2365 | 1.2365 | 1.2365 | 0.0 | 63.80 Neigh | 0.40838 | 0.40838 | 0.40838 | 0.0 | 21.07 Comm | 0.08022 | 0.08022 | 0.08022 | 0.0 | 4.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.03 Other | | 0.2122 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 1270990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270990 -1969.5519 -1969.5519 4549.4896 -2797.3353 3597.4226 12848.381 -1969.5519 0 1271000 -1969.5872 -1969.5872 -1875.5499 -4003.3083 -650.47286 -972.86862 -1969.5872 0 1271100 -1969.5957 -1969.5957 171.40833 119.73995 179.36987 215.11516 -1969.5957 0 1271200 -1969.5958 -1969.5958 -0.38837938 3.848915 1.6678626 -6.6819158 -1969.5958 0 1271300 -1969.5958 -1969.5958 -22.626413 -17.408156 -36.275152 -14.19593 -1969.5958 0 1271400 -1969.5958 -1969.5958 12.658514 20.003825 8.078329 9.8933888 -1969.5958 0 1271500 -1969.5958 -1969.5958 -0.95683401 -3.0573524 -2.3900618 2.5769122 -1969.5958 0 1271600 -1969.5958 -1969.5958 -0.15156388 -0.36225546 0.75153522 -0.84397141 -1969.5958 0 1271700 -1969.5958 -1969.5958 -1.7420587 -1.4750047 -1.4986128 -2.2525587 -1969.5958 0 1271800 -1969.5958 -1969.5958 -0.36973135 -0.07403919 -0.73220359 -0.30295128 -1969.5958 0 1271900 -1969.5958 -1969.5958 -0.010768022 0.036423476 0.015564261 -0.084291803 -1969.5958 0 1272000 -1969.5958 -1969.5958 0.011082163 0.013536605 0.013059514 0.0066503698 -1969.5958 0 1272100 -1969.5958 -1969.5958 5.3469599e-05 1.1043696e-05 0.00019355321 -4.418811e-05 -1969.5958 0 1272200 -1969.5958 -1969.5958 8.417196e-07 4.18379e-06 -3.6590424e-06 2.0004112e-06 -1969.5958 0 1272207 -1969.5958 -1969.5958 -9.4507525e-08 -7.787179e-07 -3.1198013e-07 8.0717546e-07 -1969.5958 0 Loop time of 4.11413 on 1 procs for 1217 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 = -1969.5519126 -1969.59583533 -1969.59583533 Force two-norm initial, final = 12.3613 1.13236e-09 Force max component initial, final = 11.1461 7.00201e-10 Final line search alpha, max atom move = 1 7.00201e-10 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0345 | 3.0345 | 3.0345 | 0.0 | 73.76 Neigh | 0.45406 | 0.45406 | 0.45406 | 0.0 | 11.04 Comm | 0.26006 | 0.26006 | 0.26006 | 0.0 | 6.32 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.03 Other | | 0.3639 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 198 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 : 1272207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272207 -1968.9459 -1968.9459 3812.2773 -2215.9916 2827.7499 10825.074 -1968.9459 0 1272300 -1968.9769 -1968.9769 -5.995032 -140.54381 -141.68857 264.24728 -1968.9769 0 1272400 -1968.9771 -1968.9771 -52.233495 -113.71404 -2.5058779 -40.480563 -1968.9771 0 1272500 -1968.9771 -1968.9771 0.74559503 2.427278 -1.0443687 0.85387578 -1968.9771 0 1272600 -1968.9771 -1968.9771 -1.5692348 -0.75101802 -2.3387413 -1.6179451 -1968.9771 0 1272700 -1968.9771 -1968.9771 0.023134589 0.036645168 0.012015586 0.020743013 -1968.9771 0 1272800 -1968.9771 -1968.9771 0.00034543641 0.0018397251 -0.0023771658 0.0015737499 -1968.9771 0 1272900 -1968.9771 -1968.9771 -6.1317687e-06 -8.4917484e-06 -6.2102369e-06 -3.6933208e-06 -1968.9771 0 1272921 -1968.9771 -1968.9771 2.1224188e-06 1.0853012e-05 1.3194823e-05 -1.7680579e-05 -1968.9771 0 Loop time of 2.57707 on 1 procs for 714 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 = -1968.94586591 -1968.97707293 -1968.97707293 Force two-norm initial, final = 10.344 2.52852e-08 Force max component initial, final = 9.39334 1.53417e-08 Final line search alpha, max atom move = 1 1.53417e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.944 | 1.944 | 1.944 | 0.0 | 75.44 Neigh | 0.35222 | 0.35222 | 0.35222 | 0.0 | 13.67 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 4.07 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.03 Other | | 0.1749 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 1272921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272921 -1968.4884 -1968.4884 2968.057 -1489.8635 2112.1503 8281.8843 -1968.4884 0 1273000 -1968.5064 -1968.5064 216.08294 717.61061 56.627028 -125.9888 -1968.5064 0 1273100 -1968.5066 -1968.5066 -25.335582 -37.451826 -11.036542 -27.518377 -1968.5066 0 1273200 -1968.5066 -1968.5066 6.9617764 -3.3516129 7.2287924 17.00815 -1968.5066 0 1273300 -1968.5066 -1968.5066 0.07841477 -0.062910638 0.35404131 -0.055886361 -1968.5066 0 1273315 -1968.5066 -1968.5066 0.043990997 0.031911802 0.089029658 0.011031532 -1968.5066 0 Loop time of 1.5541 on 1 procs for 394 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 = -1968.48835544 -1968.50660209 -1968.50660209 Force two-norm initial, final = 7.86721 9.89659e-05 Force max component initial, final = 7.1882 7.72851e-05 Final line search alpha, max atom move = 1 7.72851e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 71.94 Neigh | 0.3052 | 0.3052 | 0.3052 | 0.0 | 19.64 Comm | 0.067677 | 0.067677 | 0.067677 | 0.0 | 4.35 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.03 Other | | 0.0626 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1273315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273315 -1968.1902 -1968.1902 1834.0915 -1141.4797 1288.0514 5355.7029 -1968.1902 0 1273400 -1968.1978 -1968.1978 -82.212017 -110.1909 -95.899975 -40.545175 -1968.1978 0 1273500 -1968.1979 -1968.1979 1.5927241 2.3817855 -7.8193832 10.21577 -1968.1979 0 1273600 -1968.1979 -1968.1979 2.5764614 3.8663585 0.56824188 3.2947839 -1968.1979 0 1273700 -1968.1979 -1968.1979 0.19956125 0.20356255 0.2514862 0.14363502 -1968.1979 0 1273800 -1968.1979 -1968.1979 -0.0027034353 -0.0026938988 -0.0018955571 -0.00352085 -1968.1979 0 1273900 -1968.1979 -1968.1979 -0.00013102978 -0.00042053783 -0.00069089862 0.0007183471 -1968.1979 0 1274000 -1968.1979 -1968.1979 4.6756648e-06 6.006237e-06 5.4404336e-06 2.5803239e-06 -1968.1979 0 1274007 -1968.1979 -1968.1979 -7.9652347e-07 7.7149805e-06 1.4323776e-05 -2.4428327e-05 -1968.1979 0 Loop time of 2.47434 on 1 procs for 692 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 = -1968.19015729 -1968.19794887 -1968.19794887 Force two-norm initial, final = 5.10223 2.80636e-08 Force max component initial, final = 4.6493 2.1206e-08 Final line search alpha, max atom move = 1 2.1206e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.802 | 1.802 | 1.802 | 0.0 | 72.83 Neigh | 0.39682 | 0.39682 | 0.39682 | 0.0 | 16.04 Comm | 0.063636 | 0.063636 | 0.063636 | 0.0 | 2.57 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.03 Other | | 0.211 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 160 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 : 1274007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274007 -1968.0569 -1968.0569 871.77055 -428.01322 587.0503 2456.2746 -1968.0569 0 1274100 -1968.0585 -1968.0585 -264.04223 -218.83816 -261.20068 -312.08785 -1968.0585 0 1274200 -1968.0585 -1968.0585 -1.5622253 -4.1853635 -0.37309087 -0.12822166 -1968.0585 0 1274300 -1968.0585 -1968.0585 -2.064872 -2.1905393 -2.1538242 -1.8502525 -1968.0585 0 1274400 -1968.0585 -1968.0585 0.021607991 0.032320807 0.026328972 0.0061741945 -1968.0585 0 1274500 -1968.0585 -1968.0585 0.00055201673 0.00038450004 0.00026809546 0.0010034547 -1968.0585 0 1274600 -1968.0585 -1968.0585 2.7312204e-09 -3.2881473e-08 -9.4179431e-08 1.3525457e-07 -1968.0585 0 1274625 -1968.0585 -1968.0585 -2.0375101e-07 -2.2942047e-07 -5.6611432e-08 -3.2522114e-07 -1968.0585 0 Loop time of 2.15743 on 1 procs for 618 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 = -1968.05689456 -1968.05853851 -1968.05853851 Force two-norm initial, final = 2.32282 8.82683e-10 Force max component initial, final = 2.13255 2.82357e-10 Final line search alpha, max atom move = 1 2.82357e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.68 | 1.68 | 1.68 | 0.0 | 77.87 Neigh | 0.24002 | 0.24002 | 0.24002 | 0.0 | 11.13 Comm | 0.05284 | 0.05284 | 0.05284 | 0.0 | 2.45 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.03 Other | | 0.1837 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1274625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274625 -1968.0888 -1968.0888 -173.17299 92.136647 -114.01614 -497.63949 -1968.0888 0 1274700 -1968.0889 -1968.0889 6.6342147 41.650556 -40.861596 19.113685 -1968.0889 0 1274800 -1968.0889 -1968.0889 3.6627963 5.9497127 2.3874032 2.6512729 -1968.0889 0 1274900 -1968.0889 -1968.0889 -0.33018572 0.73838344 -0.98443283 -0.74450776 -1968.0889 0 1275000 -1968.0889 -1968.0889 0.19790346 0.45005358 -0.46448937 0.60814619 -1968.0889 0 1275100 -1968.0889 -1968.0889 -0.00086449922 -0.0055411672 -0.010684691 0.01363236 -1968.0889 0 1275200 -1968.0889 -1968.0889 -0.0080898714 -0.0021651731 -0.0092739511 -0.01283049 -1968.0889 0 1275300 -1968.0889 -1968.0889 3.2131515e-06 3.526439e-05 4.0948664e-05 -6.6573599e-05 -1968.0889 0 1275400 -1968.0889 -1968.0889 9.5920648e-08 7.626913e-08 6.9698755e-08 1.4179406e-07 -1968.0889 0 1275432 -1968.0889 -1968.0889 5.4200489e-07 5.8067108e-07 2.4668187e-07 7.9866171e-07 -1968.0889 0 Loop time of 2.54649 on 1 procs for 807 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.08880625 -1968.08887291 -1968.08887291 Force two-norm initial, final = 0.469598 9.29494e-10 Force max component initial, final = 0.432077 6.93441e-10 Final line search alpha, max atom move = 1 6.93441e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0532 | 2.0532 | 2.0532 | 0.0 | 80.63 Neigh | 0.13435 | 0.13435 | 0.13435 | 0.0 | 5.28 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 4.19 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.016564 | 0.016564 | 0.016564 | 0.0 | 0.65 Other | | 0.2356 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275432 -1968.2868 -1968.2868 -1174.1417 644.04738 -762.38349 -3404.0891 -1968.2868 0 1275500 -1968.2899 -1968.2899 12.069476 -9.8615491 -0.91239807 46.982376 -1968.2899 0 1275600 -1968.29 -1968.29 17.327893 14.655976 16.324212 21.003492 -1968.29 0 1275700 -1968.29 -1968.29 2.4380861 -24.742155 6.3439832 25.712431 -1968.29 0 1275800 -1968.29 -1968.29 0.071291845 0.10794557 0.10325973 0.002670236 -1968.29 0 1275867 -1968.29 -1968.29 0.26152735 0.33909887 0.16704366 0.27843953 -1968.29 0 Loop time of 1.64815 on 1 procs for 435 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 = -1968.28683771 -1968.29001683 -1968.29001683 Force two-norm initial, final = 3.21222 0.000455979 Force max component initial, final = 2.95558 0.000294393 Final line search alpha, max atom move = 1 0.000294393 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 71.86 Neigh | 0.29032 | 0.29032 | 0.29032 | 0.0 | 17.61 Comm | 0.033141 | 0.033141 | 0.033141 | 0.0 | 2.01 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.03 Other | | 0.1397 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1275867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275867 -1968.6487 -1968.6487 -2106.7682 1216.2335 -1484.6363 -6051.9018 -1968.6487 0 1275900 -1968.6586 -1968.6586 568.17028 455.57111 398.13604 850.80369 -1968.6586 0 1276000 -1968.6592 -1968.6592 -1.1641597 -96.992606 105.54811 -12.047985 -1968.6592 0 1276100 -1968.6592 -1968.6592 13.337526 36.099989 -2.7266531 6.6392414 -1968.6592 0 1276200 -1968.6592 -1968.6592 -1.6537279 -5.7414601 0.78721229 -0.0069359803 -1968.6592 0 1276300 -1968.6592 -1968.6592 -0.44975755 -1.3309427 -1.0553903 1.0370603 -1968.6592 0 1276400 -1968.6592 -1968.6592 -0.17373279 -0.027194742 -0.033934758 -0.46006888 -1968.6592 0 1276500 -1968.6592 -1968.6592 0.0075989196 -0.11151499 0.035258524 0.099053223 -1968.6592 0 1276600 -1968.6592 -1968.6592 0.0033859605 -0.00039148492 0.0016940816 0.0088552848 -1968.6592 0 1276700 -1968.6592 -1968.6592 0.0038369743 0.00085991349 0.0076300738 0.0030209355 -1968.6592 0 1276800 -1968.6592 -1968.6592 4.4162864e-06 1.6600799e-05 7.9065773e-06 -1.1258517e-05 -1968.6592 0 1276900 -1968.6592 -1968.6592 2.2742236e-07 -4.8611358e-07 1.3474333e-06 -1.7905264e-07 -1968.6592 0 1276978 -1968.6592 -1968.6592 -2.9335211e-07 -2.4752959e-07 -5.7140663e-07 -6.1120116e-08 -1968.6592 0 Loop time of 3.67356 on 1 procs for 1111 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 = -1968.64873827 -1968.65924297 -1968.65924297 Force two-norm initial, final = 5.75446 5.51825e-10 Force max component initial, final = 5.25411 4.9602e-10 Final line search alpha, max atom move = 1 4.9602e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8868 | 2.8868 | 2.8868 | 0.0 | 78.58 Neigh | 0.37011 | 0.37011 | 0.37011 | 0.0 | 10.07 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 2.74 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.03 Other | | 0.3143 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1276978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276978 -1969.1653 -1969.1653 -2989.9092 1658.956 -2121.4943 -8507.1891 -1969.1653 0 1277000 -1969.1839 -1969.1839 410.04147 3091.4603 -813.14907 -1048.1868 -1969.1839 0 1277100 -1969.1865 -1969.1865 -38.204976 46.955807 -167.07989 5.5091544 -1969.1865 0 1277200 -1969.1865 -1969.1865 -9.3519916 -4.4930781 -7.6566954 -15.906201 -1969.1865 0 1277300 -1969.1865 -1969.1865 -0.56739029 -0.51507942 -0.65953402 -0.52755743 -1969.1865 0 1277400 -1969.1865 -1969.1865 -0.73601867 -1.9701027 0.81575702 -1.0537103 -1969.1865 0 1277405 -1969.1865 -1969.1865 0.024508742 -0.050368555 0.072285036 0.051609745 -1969.1865 0 Loop time of 1.57185 on 1 procs for 427 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 = -1969.16527606 -1969.18648259 -1969.18648259 Force two-norm initial, final = 8.09004 0.000286756 Force max component initial, final = 7.3847 6.33582e-05 Final line search alpha, max atom move = 1 6.33582e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.048 | 1.048 | 1.048 | 0.0 | 66.68 Neigh | 0.28164 | 0.28164 | 0.28164 | 0.0 | 17.92 Comm | 0.09032 | 0.09032 | 0.09032 | 0.0 | 5.75 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.03 Other | | 0.1513 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1277405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277405 -1969.819 -1969.819 -3717.0873 2179.0695 -2767.4943 -10562.837 -1969.819 0 1277500 -1969.8523 -1969.8523 -300.89541 -186.90753 -616.75345 -99.025233 -1969.8523 0 1277600 -1969.8525 -1969.8525 -12.779831 3.5936675 -6.4497259 -35.483435 -1969.8525 0 1277700 -1969.8526 -1969.8526 0.96496331 -1.4524944 2.3043688 2.0430155 -1969.8526 0 1277800 -1969.8526 -1969.8526 -3.2433804 1.9597258 -8.8030068 -2.8868601 -1969.8526 0 1277900 -1969.8526 -1969.8526 0.044994813 0.20817735 -0.016753479 -0.056439433 -1969.8526 0 1278000 -1969.8526 -1969.8526 0.011211008 0.014174171 0.0068539919 0.01260486 -1969.8526 0 1278100 -1969.8526 -1969.8526 5.6014182e-05 3.9898192e-05 6.1364047e-05 6.6780307e-05 -1969.8526 0 1278200 -1969.8526 -1969.8526 -6.6384247e-09 7.2096523e-08 -2.0319813e-08 -7.1691984e-08 -1969.8526 0 1278259 -1969.8526 -1969.8526 -1.528485e-07 -1.5492033e-07 -1.7226894e-07 -1.3135623e-07 -1969.8526 0 Loop time of 2.92446 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 = -1969.81904553 -1969.85255286 -1969.85255286 Force two-norm initial, final = 10.094 2.3753e-10 Force max component initial, final = 9.16729 1.49478e-10 Final line search alpha, max atom move = 1 1.49478e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0868 | 2.0868 | 2.0868 | 0.0 | 71.36 Neigh | 0.43403 | 0.43403 | 0.43403 | 0.0 | 14.84 Comm | 0.15244 | 0.15244 | 0.15244 | 0.0 | 5.21 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.03 Other | | 0.2501 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1278259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278259 -1970.5778 -1970.5778 -4242.1501 2659.6295 -3397.0406 -11989.039 -1970.5778 0 1278300 -1970.6197 -1970.6197 -1853.5827 -1874.8135 -1706.0884 -1979.846 -1970.6197 0 1278400 -1970.6218 -1970.6218 -212.77609 -221.65529 -108.8324 -307.84058 -1970.6218 0 1278500 -1970.622 -1970.622 7.4562039 15.111053 1.7698138 5.4877452 -1970.622 0 1278600 -1970.622 -1970.622 0.28464913 -0.9429531 0.96230638 0.8345941 -1970.622 0 1278700 -1970.622 -1970.622 1.3645626 0.68948464 2.0514644 1.3527389 -1970.622 0 1278758 -1970.622 -1970.622 -0.016561348 -0.043754467 -0.068345084 0.062415508 -1970.622 0 Loop time of 1.81186 on 1 procs for 499 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 = -1970.57783502 -1970.6219672 -1970.6219672 Force two-norm initial, final = 11.5472 0.000116721 Force max component initial, final = 10.4025 5.92878e-05 Final line search alpha, max atom move = 1 5.92878e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2632 | 1.2632 | 1.2632 | 0.0 | 69.72 Neigh | 0.35162 | 0.35162 | 0.35162 | 0.0 | 19.41 Comm | 0.048139 | 0.048139 | 0.048139 | 0.0 | 2.66 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.03 Other | | 0.1482 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1278758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278758 -1971.3799 -1971.3799 -4366.1675 3236.8855 -3944.9612 -12390.427 -1971.3799 0 1278800 -1971.4252 -1971.4252 110.69161 -28.752855 32.190629 328.63706 -1971.4252 0 1278900 -1971.4276 -1971.4276 -25.377202 -84.783825 20.108174 -11.455955 -1971.4276 0 1279000 -1971.4277 -1971.4277 1.2636448 -11.97095 -2.3518388 18.113723 -1971.4277 0 1279100 -1971.4277 -1971.4277 13.466954 37.835881 1.9485922 0.61639034 -1971.4277 0 1279144 -1971.4277 -1971.4277 0.46901517 0.21656463 0.42637472 0.76410616 -1971.4277 0 Loop time of 1.60921 on 1 procs for 386 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 = -1971.3798984 -1971.42773541 -1971.42773541 Force two-norm initial, final = 12.1313 0.00109508 Force max component initial, final = 10.7477 0.000662842 Final line search alpha, max atom move = 1 0.000662842 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93935 | 0.93935 | 0.93935 | 0.0 | 58.37 Neigh | 0.40512 | 0.40512 | 0.40512 | 0.0 | 25.18 Comm | 0.086666 | 0.086666 | 0.086666 | 0.0 | 5.39 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.03 Other | | 0.1775 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 206 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 : 1279144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279144 -1972.1194 -1972.1194 -4008.9161 3725.2406 -4366.1042 -11385.885 -1972.1194 0 1279200 -1972.1584 -1972.1584 118.24115 240.16807 140.94063 -26.385268 -1972.1584 0 1279300 -1972.1595 -1972.1595 42.909183 32.684053 80.505037 15.538458 -1972.1595 0 1279400 -1972.1595 -1972.1595 3.1885345 6.7708731 1.2377661 1.5569642 -1972.1595 0 1279500 -1972.1595 -1972.1595 1.1928872 0.58548177 1.0094051 1.9837747 -1972.1595 0 1279600 -1972.1595 -1972.1595 -1.5521908 -0.11298689 -4.9649759 0.42139035 -1972.1595 0 1279700 -1972.1595 -1972.1595 -0.0029734755 0.01231629 -0.010964388 -0.010272328 -1972.1595 0 1279800 -1972.1595 -1972.1595 -0.00030060194 -0.000521721 -0.00046764337 8.7558563e-05 -1972.1595 0 1279900 -1972.1595 -1972.1595 1.7686566e-05 -1.4036329e-05 1.9563757e-05 4.7532271e-05 -1972.1595 0 1279929 -1972.1595 -1972.1595 1.5868806e-07 1.5385021e-07 1.3226842e-07 1.8994556e-07 -1972.1595 0 Loop time of 2.7924 on 1 procs for 785 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 = -1972.1194056 -1972.15951688 -1972.15951688 Force two-norm initial, final = 11.5029 3.44738e-10 Force max component initial, final = 9.8736 1.64728e-10 Final line search alpha, max atom move = 1 1.64728e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0072 | 2.0072 | 2.0072 | 0.0 | 71.88 Neigh | 0.42779 | 0.42779 | 0.42779 | 0.0 | 15.32 Comm | 0.095654 | 0.095654 | 0.095654 | 0.0 | 3.43 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.03 Other | | 0.2607 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 206 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 : 1279929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279929 -1972.6418 -1972.6418 -2697.9936 4220.2174 -4521.3435 -7792.8545 -1972.6418 0 1280000 -1972.6609 -1972.6609 362.052 -16.365066 407.66067 694.8604 -1972.6609 0 1280100 -1972.6614 -1972.6614 6.1781066 7.2766204 14.271385 -3.0136858 -1972.6614 0 1280200 -1972.6614 -1972.6614 0.44014078 -3.1079714 -0.097251192 4.525645 -1972.6614 0 1280300 -1972.6614 -1972.6614 1.5916408 1.1441747 2.4643725 1.1663754 -1972.6614 0 1280400 -1972.6614 -1972.6614 -0.1374104 0.17287015 -0.97397504 0.38887369 -1972.6614 0 1280500 -1972.6614 -1972.6614 0.096518046 0.15120153 -0.58655127 0.72490388 -1972.6614 0 1280600 -1972.6614 -1972.6614 0.15943288 0.23099457 -0.043597844 0.29090192 -1972.6614 0 1280698 -1972.6614 -1972.6614 0.032174783 0.49965543 -0.54926899 0.14613791 -1972.6614 0 Loop time of 2.59433 on 1 procs for 769 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 = -1972.6417799 -1972.66142155 -1972.66142155 Force two-norm initial, final = 8.90663 0.00067461 Force max component initial, final = 6.75612 0.000476198 Final line search alpha, max atom move = 1 0.000476198 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0193 | 2.0193 | 2.0193 | 0.0 | 77.84 Neigh | 0.273 | 0.273 | 0.273 | 0.0 | 10.52 Comm | 0.081935 | 0.081935 | 0.081935 | 0.0 | 3.16 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.03 Other | | 0.2191 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 136 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 : 1280698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280698 -1972.7589 -1972.7589 -422.65877 4549.64 -4299.0741 -1518.5423 -1972.7589 0 1280700 -1972.7597 -1972.7597 -322.85007 -242.07622 -423.19565 -303.27835 -1972.7597 0 1280800 -1972.7605 -1972.7605 12.166956 35.497586 21.739085 -20.735802 -1972.7605 0 1280900 -1972.7605 -1972.7605 0.76542125 2.827912 1.6961458 -2.227794 -1972.7605 0 1281000 -1972.7605 -1972.7605 -0.21294296 2.1615088 -0.21152241 -2.5888153 -1972.7605 0 1281100 -1972.7605 -1972.7605 -0.061932 -0.021907174 -0.15764313 -0.0062456945 -1972.7605 0 1281200 -1972.7605 -1972.7605 -0.014549311 0.007808006 -0.007725197 -0.043730742 -1972.7605 0 1281300 -1972.7605 -1972.7605 -0.029057781 -0.044268901 -0.052911924 0.010007483 -1972.7605 0 1281400 -1972.7605 -1972.7605 -0.0032988691 -0.0036032023 -0.0027615832 -0.003531822 -1972.7605 0 1281500 -1972.7605 -1972.7605 -5.533321e-08 -1.4292887e-06 -8.9860705e-07 2.1618961e-06 -1972.7605 0 1281600 -1972.7605 -1972.7605 -3.8855235e-07 -1.8570793e-07 -7.1136785e-07 -2.6858126e-07 -1972.7605 0 1281700 -1972.7605 -1972.7605 3.3271612e-07 3.4123688e-08 7.2061443e-07 2.4341025e-07 -1972.7605 0 1281770 -1972.7605 -1972.7605 -5.4878688e-08 -9.3603047e-08 3.6568513e-08 -1.0760153e-07 -1972.7605 0 Loop time of 3.38913 on 1 procs for 1072 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 = -1972.75890271 -1972.7604908 -1972.7604908 Force two-norm initial, final = 5.60414 1.43815e-10 Force max component initial, final = 3.94373 9.32731e-11 Final line search alpha, max atom move = 1 9.32731e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.745 | 2.745 | 2.745 | 0.0 | 80.99 Neigh | 0.23681 | 0.23681 | 0.23681 | 0.0 | 6.99 Comm | 0.13826 | 0.13826 | 0.13826 | 0.0 | 4.08 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.013418 | 0.013418 | 0.013418 | 0.0 | 0.40 Other | | 0.2554 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1281770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281770 -1972.3278 -1972.3278 2493.3823 4477.1179 -3676.5112 6679.5403 -1972.3278 0 1281800 -1972.34 -1972.34 -137.80266 -1043.4566 -376.33224 1006.3809 -1972.34 0 1281900 -1972.341 -1972.341 32.839752 54.927752 -56.981915 100.57342 -1972.341 0 1282000 -1972.3411 -1972.3411 7.7236124 11.766724 0.066019976 11.338093 -1972.3411 0 1282100 -1972.3411 -1972.3411 -0.014038684 5.415675 -2.8705319 -2.5872592 -1972.3411 0 1282200 -1972.3411 -1972.3411 0.58647019 1.2345009 0.47645896 0.048450664 -1972.3411 0 1282273 -1972.3411 -1972.3411 0.0070307287 0.033292657 0.021073988 -0.033274458 -1972.3411 0 Loop time of 1.74993 on 1 procs for 503 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 = -1972.32776619 -1972.34106541 -1972.34106541 Force two-norm initial, final = 7.89955 5.24751e-05 Force max component initial, final = 5.78982 2.88584e-05 Final line search alpha, max atom move = 1 2.88584e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 72.37 Neigh | 0.33155 | 0.33155 | 0.33155 | 0.0 | 18.95 Comm | 0.049906 | 0.049906 | 0.049906 | 0.0 | 2.85 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.03 Other | | 0.1014 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 1282273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282273 -1971.3503 -1971.3503 5633.2323 3938.0402 -2722.8117 15684.468 -1971.3503 0 1282300 -1971.4114 -1971.4114 380.5968 257.98935 603.698 280.10307 -1971.4114 0 1282400 -1971.4171 -1971.4171 -38.704256 -153.86703 90.409762 -52.655494 -1971.4171 0 1282500 -1971.4172 -1971.4172 -2.4826081 -1.5128914 -7.1447065 1.2097738 -1971.4172 0 1282600 -1971.4172 -1971.4172 2.8799773 -1.067266 5.4946345 4.2125635 -1971.4172 0 1282700 -1971.4172 -1971.4172 0.28627666 0.18155433 0.20542254 0.47185313 -1971.4172 0 1282800 -1971.4172 -1971.4172 0.059858325 0.30610603 0.15578579 -0.28231685 -1971.4172 0 1282900 -1971.4172 -1971.4172 0.046939534 0.051452786 0.032546593 0.056819221 -1971.4172 0 1283000 -1971.4172 -1971.4172 -3.2676348e-05 0.00013048451 -9.8577936e-05 -0.00012993562 -1971.4172 0 1283050 -1971.4172 -1971.4172 -4.6398881e-07 -1.402032e-07 -7.5259996e-07 -4.9916326e-07 -1971.4172 0 Loop time of 2.75572 on 1 procs for 777 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.3502546 -1971.41720437 -1971.41720437 Force two-norm initial, final = 14.9047 8.67883e-10 Force max component initial, final = 13.5972 6.52713e-10 Final line search alpha, max atom move = 1 6.52713e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9328 | 1.9328 | 1.9328 | 0.0 | 70.14 Neigh | 0.46968 | 0.46968 | 0.46968 | 0.0 | 17.04 Comm | 0.081496 | 0.081496 | 0.081496 | 0.0 | 2.96 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.03 Other | | 0.2707 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 183 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 : 1283050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283050 -1969.992 -1969.992 8183.8515 3062.2902 -1687.165 23176.429 -1969.992 0 1283100 -1970.1245 -1970.1245 616.31113 914.98212 601.58695 332.36432 -1970.1245 0 1283200 -1970.1292 -1970.1292 37.094174 50.210593 29.323014 31.748915 -1970.1292 0 1283300 -1970.1292 -1970.1292 -6.4397119 -9.255734 1.1263588 -11.18976 -1970.1292 0 1283400 -1970.1292 -1970.1292 -0.22315009 -2.113658 -1.6505187 3.0947264 -1970.1292 0 1283500 -1970.1292 -1970.1292 -0.33706997 2.6127564 -2.2535874 -1.3703789 -1970.1292 0 1283600 -1970.1292 -1970.1292 0.44172115 1.1892848 0.95459309 -0.81871442 -1970.1292 0 1283700 -1970.1292 -1970.1292 0.29818373 0.29071356 0.545833 0.058004621 -1970.1292 0 1283800 -1970.1292 -1970.1292 -0.020701259 -0.30260822 0.28816353 -0.047659086 -1970.1292 0 1283900 -1970.1292 -1970.1292 -0.00015393273 -0.00033329775 -0.0005808587 0.00045235827 -1970.1292 0 1284000 -1970.1292 -1970.1292 -4.011614e-06 -4.522269e-05 5.6951724e-05 -2.3763876e-05 -1970.1292 0 1284100 -1970.1292 -1970.1292 -7.9270855e-07 8.08261e-06 -8.9025045e-06 -1.5582311e-06 -1970.1292 0 1284145 -1970.1292 -1970.1292 -2.6211294e-07 -6.7824009e-07 -3.961144e-07 2.8801566e-07 -1970.1292 0 Loop time of 3.63048 on 1 procs for 1095 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 = -1969.99200413 -1970.12920496 -1970.12920496 Force two-norm initial, final = 21.3498 8.29806e-10 Force max component initial, final = 20.0983 5.88468e-10 Final line search alpha, max atom move = 1 5.88468e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7007 | 2.7007 | 2.7007 | 0.0 | 74.39 Neigh | 0.41818 | 0.41818 | 0.41818 | 0.0 | 11.52 Comm | 0.20059 | 0.20059 | 0.20059 | 0.0 | 5.53 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.03 Other | | 0.3096 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1284145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284145 -1968.4774 -1968.4774 9465.4932 1764.3866 -886.85073 27518.944 -1968.4774 0 1284200 -1968.6572 -1968.6572 479.22337 810.59092 2457.6128 -1830.5337 -1968.6572 0 1284300 -1968.6626 -1968.6626 -19.160286 -38.168032 -37.126732 17.813906 -1968.6626 0 1284400 -1968.6626 -1968.6626 30.397899 77.925728 15.612138 -2.34417 -1968.6626 0 1284500 -1968.6627 -1968.6627 -1.4788731 -0.50847288 -2.3500731 -1.5780732 -1968.6627 0 1284600 -1968.6627 -1968.6627 0.55787683 -1.7059552 1.6265295 1.7530562 -1968.6627 0 1284700 -1968.6627 -1968.6627 0.58727048 0.50907509 0.01458568 1.2381507 -1968.6627 0 1284800 -1968.6627 -1968.6627 0.11042803 0.29410245 -0.034004699 0.071186325 -1968.6627 0 1284900 -1968.6627 -1968.6627 -0.0261013 0.041124504 -0.092734181 -0.026694224 -1968.6627 0 1285000 -1968.6627 -1968.6627 -1.7698075e-06 0.00048020229 -0.00065037808 0.00016486637 -1968.6627 0 1285100 -1968.6627 -1968.6627 -1.1695172e-06 -7.0248611e-06 -6.0143741e-06 9.5306838e-06 -1968.6627 0 1285165 -1968.6627 -1968.6627 3.6064359e-08 3.3799171e-08 3.143497e-08 4.2958937e-08 -1968.6627 0 Loop time of 3.46162 on 1 procs for 1020 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 = -1968.47743579 -1968.66266717 -1968.66266717 Force two-norm initial, final = 25.1371 1.14537e-10 Force max component initial, final = 23.875 3.72672e-11 Final line search alpha, max atom move = 1 3.72672e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.487 | 2.487 | 2.487 | 0.0 | 71.85 Neigh | 0.4843 | 0.4843 | 0.4843 | 0.0 | 13.99 Comm | 0.112 | 0.112 | 0.112 | 0.0 | 3.24 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.03 Other | | 0.377 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 236 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 : 1285165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285165 -1966.9746 -1966.9746 9755.0434 612.3103 -319.08059 28971.9 -1966.9746 0 1285200 -1967.1602 -1967.1602 -4143.5052 -4654.4151 -2175.0031 -5601.0973 -1967.1602 0 1285300 -1967.1734 -1967.1734 -73.397726 9.5264764 -25.526478 -204.19317 -1967.1734 0 1285400 -1967.1735 -1967.1735 20.667704 13.888711 21.423488 26.690911 -1967.1735 0 1285500 -1967.1735 -1967.1735 -3.6029411 6.3217898 -9.0967403 -8.0338727 -1967.1735 0 1285600 -1967.1735 -1967.1735 0.20674679 -6.2353196 7.5896131 -0.73405309 -1967.1735 0 1285700 -1967.1735 -1967.1735 0.11574835 0.20209989 0.098431234 0.046713916 -1967.1735 0 1285769 -1967.1735 -1967.1735 0.027744659 0.019437918 0.096347904 -0.032551844 -1967.1735 0 Loop time of 2.20014 on 1 procs for 604 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.9745888 -1967.1735174 -1967.1735174 Force two-norm initial, final = 26.3849 0.000105474 Force max component initial, final = 25.1491 8.36791e-05 Final line search alpha, max atom move = 1 8.36791e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5474 | 1.5474 | 1.5474 | 0.0 | 70.33 Neigh | 0.33216 | 0.33216 | 0.33216 | 0.0 | 15.10 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 5.08 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.03 Other | | 0.2081 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 196 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 : 1285769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285769 -1965.5809 -1965.5809 9283.7619 -236.23404 -79.306912 28166.827 -1965.5809 0 1285800 -1965.7538 -1965.7538 -532.58858 -1222.1107 2187.8684 -2563.5235 -1965.7538 0 1285900 -1965.7657 -1965.7657 -669.73548 -546.90245 -1033.8721 -428.43194 -1965.7657 0 1286000 -1965.7659 -1965.7659 -36.70337 -40.193416 -19.6728 -50.243894 -1965.7659 0 1286100 -1965.766 -1965.766 3.6140769 9.2870616 7.6383457 -6.0831766 -1965.766 0 1286200 -1965.766 -1965.766 1.5665078 -4.9901031 1.627171 8.0624555 -1965.766 0 1286300 -1965.766 -1965.766 -13.463679 -9.6489713 -3.5594967 -27.182568 -1965.766 0 1286400 -1965.766 -1965.766 -0.59699422 -0.63922359 -0.74341616 -0.40834293 -1965.766 0 1286500 -1965.766 -1965.766 -0.54414376 -0.81374742 -0.21140786 -0.60727601 -1965.766 0 1286600 -1965.766 -1965.766 -0.024428627 -0.060134908 -0.00057424884 -0.012576725 -1965.766 0 1286616 -1965.766 -1965.766 0.0014988939 -0.00067347187 -0.0052158085 0.010385962 -1965.766 0 Loop time of 2.98099 on 1 procs for 847 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 = -1965.58087869 -1965.76595971 -1965.76595971 Force two-norm initial, final = 25.6248 1.28231e-05 Force max component initial, final = 24.4644 9.0203e-06 Final line search alpha, max atom move = 1 9.0203e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1905 | 2.1905 | 2.1905 | 0.0 | 73.48 Neigh | 0.37135 | 0.37135 | 0.37135 | 0.0 | 12.46 Comm | 0.11861 | 0.11861 | 0.11861 | 0.0 | 3.98 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.013149 | 0.013149 | 0.013149 | 0.0 | 0.44 Other | | 0.2871 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 219 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 : 1286616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286616 -1964.3378 -1964.3378 8483.3341 -770.46675 200.61729 26019.852 -1964.3378 0 1286700 -1964.4894 -1964.4894 360.23181 541.16417 286.45722 253.07403 -1964.4894 0 1286800 -1964.4944 -1964.4944 20.661119 11.570688 76.110206 -25.697536 -1964.4944 0 1286900 -1964.4945 -1964.4945 -19.59819 -11.231887 -72.175623 24.612941 -1964.4945 0 1287000 -1964.4945 -1964.4945 2.018492 4.8741703 2.826227 -1.6449211 -1964.4945 0 1287100 -1964.4945 -1964.4945 -1.6485478 -1.731839 -1.2284362 -1.9853683 -1964.4945 0 1287200 -1964.4945 -1964.4945 -0.206421 0.014332775 -0.075896109 -0.55769967 -1964.4945 0 1287300 -1964.4945 -1964.4945 -0.01793108 -0.10679016 0.28433646 -0.23133954 -1964.4945 0 1287400 -1964.4945 -1964.4945 0.027054362 -0.084900942 0.10795515 0.058108875 -1964.4945 0 1287500 -1964.4945 -1964.4945 0.0056586061 0.012608581 -0.00056112944 0.0049283665 -1964.4945 0 1287600 -1964.4945 -1964.4945 0.016133058 0.030750728 0.0040758172 0.013572629 -1964.4945 0 1287700 -1964.4945 -1964.4945 -0.00018818225 0.010233749 -0.0097737263 -0.0010245695 -1964.4945 0 1287800 -1964.4945 -1964.4945 -5.1128166e-08 5.1705066e-07 -9.7776472e-08 -5.7265869e-07 -1964.4945 0 1287858 -1964.4945 -1964.4945 -9.1003233e-08 -2.9260926e-08 -1.2023403e-08 -2.3172537e-07 -1964.4945 0 Loop time of 4.31175 on 1 procs for 1242 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 = -1964.33776725 -1964.49447655 -1964.49447655 Force two-norm initial, final = 23.6609 2.44715e-10 Force max component initial, final = 22.6126 2.01376e-10 Final line search alpha, max atom move = 1 2.01376e-10 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2958 | 3.2958 | 3.2958 | 0.0 | 76.44 Neigh | 0.45866 | 0.45866 | 0.45866 | 0.0 | 10.64 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 2.77 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.01 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.03 Other | | 0.4362 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 215 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 : 1287858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287858 -1964.7856 -1964.7856 -1760.7422 -403.52823 568.5867 -5447.285 -1964.7856 0 1287900 -1964.7933 -1964.7933 -23.679815 -63.225361 21.880027 -29.69411 -1964.7933 0 1288000 -1964.7937 -1964.7937 -13.864286 -70.549218 53.812457 -24.856097 -1964.7937 0 1288100 -1964.7937 -1964.7937 -4.5925886 1.4570777 -5.1391811 -10.095662 -1964.7937 0 1288200 -1964.7937 -1964.7937 -1.9075345 -0.47087155 -1.8422381 -3.4094937 -1964.7937 0 1288300 -1964.7937 -1964.7937 -0.39730332 -0.35404647 -0.074598006 -0.76326549 -1964.7937 0 1288400 -1964.7937 -1964.7937 0.031066613 0.0899562 0.1719239 -0.16868026 -1964.7937 0 1288500 -1964.7937 -1964.7937 -0.016090273 -0.013579547 -0.047376262 0.012684989 -1964.7937 0 1288600 -1964.7937 -1964.7937 -0.0026046073 0.011944786 -0.014069847 -0.0056887602 -1964.7937 0 1288674 -1964.7937 -1964.7937 0.00058192832 0.0011692917 0.00025776395 0.0003187293 -1964.7937 0 Loop time of 2.70857 on 1 procs for 816 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 = -1964.7855636 -1964.79369039 -1964.79369039 Force two-norm initial, final = 4.98554 1.14846e-06 Force max component initial, final = 4.73658 1.01661e-06 Final line search alpha, max atom move = 1 1.01661e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0829 | 2.0829 | 2.0829 | 0.0 | 76.90 Neigh | 0.2953 | 0.2953 | 0.2953 | 0.0 | 10.90 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 4.68 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.03 Other | | 0.2024 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1288674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288674 -1963.5609 -1963.5609 7504.143 -984.38755 377.44604 23119.37 -1963.5609 0 1288700 -1963.674 -1963.674 -323.56544 -526.40142 -304.10279 -140.1921 -1963.674 0 1288800 -1963.6838 -1963.6838 -206.75728 -361.98001 -599.96984 341.67802 -1963.6838 0 1288900 -1963.684 -1963.684 -55.142603 -77.782142 -19.882382 -67.763286 -1963.684 0 1289000 -1963.684 -1963.684 1.5178192 1.2017501 -1.8806716 5.2323791 -1963.684 0 1289100 -1963.684 -1963.684 0.12723009 0.16002399 0.09993755 0.12172872 -1963.684 0 1289200 -1963.684 -1963.684 0.0051997382 0.0091457532 0.0037306776 0.0027227838 -1963.684 0 1289300 -1963.684 -1963.684 2.3979493e-05 5.38436e-05 1.2070989e-05 6.0238908e-06 -1963.684 0 1289400 -1963.684 -1963.684 -3.696041e-06 -4.2451115e-06 -2.7895813e-06 -4.0534303e-06 -1963.684 0 1289441 -1963.684 -1963.684 -2.4828989e-07 -2.4379516e-07 -2.0266715e-07 -2.9840734e-07 -1963.684 0 Loop time of 2.75128 on 1 procs for 767 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 = -1963.56094203 -1963.68401575 -1963.68401575 Force two-norm initial, final = 21.0111 6.4674e-10 Force max component initial, final = 20.1003 2.59436e-10 Final line search alpha, max atom move = 1 2.59436e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0005 | 2.0005 | 2.0005 | 0.0 | 72.71 Neigh | 0.41954 | 0.41954 | 0.41954 | 0.0 | 15.25 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 3.86 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.03 Other | | 0.224 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 195 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 : 1289441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289441 -1962.647 -1962.647 6284.3405 -1317.4765 420.98322 19749.515 -1962.647 0 1289500 -1962.736 -1962.736 -777.19413 -1377.5097 -1244.0286 289.95585 -1962.736 0 1289600 -1962.7382 -1962.7382 -33.176033 2.7945202 -81.618029 -20.704591 -1962.7382 0 1289700 -1962.7383 -1962.7383 -0.28742103 15.273592 -9.3993156 -6.73654 -1962.7383 0 1289800 -1962.7383 -1962.7383 -17.371568 -25.454286 -21.109717 -5.5507003 -1962.7383 0 1289900 -1962.7383 -1962.7383 0.039464162 0.047755463 0.45498351 -0.38434648 -1962.7383 0 1290000 -1962.7383 -1962.7383 -0.17075246 -0.0014501745 -0.25467495 -0.25613226 -1962.7383 0 1290100 -1962.7383 -1962.7383 -0.030340694 -0.046440342 0.047477921 -0.092059661 -1962.7383 0 1290200 -1962.7383 -1962.7383 6.9909461e-05 9.7858387e-05 0.0025230594 -0.0024111894 -1962.7383 0 1290300 -1962.7383 -1962.7383 2.6510924e-06 1.8802635e-05 -6.034142e-07 -1.0245944e-05 -1962.7383 0 1290307 -1962.7383 -1962.7383 -1.0159752e-07 -2.654093e-06 3.024786e-06 -6.7548559e-07 -1962.7383 0 Loop time of 3.09741 on 1 procs for 866 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 = -1962.64700508 -1962.73833229 -1962.73833229 Force two-norm initial, final = 17.9743 3.88323e-09 Force max component initial, final = 17.1791 2.63212e-09 Final line search alpha, max atom move = 1 2.63212e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1054 | 2.1054 | 2.1054 | 0.0 | 67.97 Neigh | 0.59453 | 0.59453 | 0.59453 | 0.0 | 19.19 Comm | 0.085021 | 0.085021 | 0.085021 | 0.0 | 2.74 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.03 Other | | 0.3113 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 235 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 : 1290307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290307 -1961.8914 -1961.8914 5207.6371 -1224.3378 356.66022 16490.589 -1961.8914 0 1290400 -1961.9551 -1961.9551 -55.181929 -113.56097 12.79249 -64.777305 -1961.9551 0 1290500 -1961.9555 -1961.9555 105.45123 64.665473 39.205797 212.48241 -1961.9555 0 1290600 -1961.9556 -1961.9556 6.0106602 3.0160507 11.770371 3.2455588 -1961.9556 0 1290700 -1961.9556 -1961.9556 -2.4012703 -3.0374463 -4.0694515 -0.09691289 -1961.9556 0 1290800 -1961.9556 -1961.9556 2.7968983 6.0142134 1.4835195 0.89296219 -1961.9556 0 1290900 -1961.9556 -1961.9556 0.95152695 0.38835653 1.8719812 0.59424311 -1961.9556 0 1291000 -1961.9556 -1961.9556 -0.386026 -1.7512908 -0.0025672112 0.59577999 -1961.9556 0 1291100 -1961.9556 -1961.9556 -0.037403823 0.036024705 -0.10107165 -0.047164526 -1961.9556 0 1291200 -1961.9556 -1961.9556 7.3206198e-05 0.00012630457 0.00011657137 -2.3257346e-05 -1961.9556 0 1291300 -1961.9556 -1961.9556 -1.3762582e-07 -5.0328573e-08 -1.6385605e-06 1.2760116e-06 -1961.9556 0 1291368 -1961.9556 -1961.9556 -5.0820081e-08 -4.6624789e-08 -3.6928878e-08 -6.8906575e-08 -1961.9556 0 Loop time of 3.55928 on 1 procs for 1061 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 = -1961.89140267 -1961.9555666 -1961.9555666 Force two-norm initial, final = 15.0077 1.1126e-10 Force max component initial, final = 14.3505 5.99642e-11 Final line search alpha, max atom move = 1 5.99642e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7134 | 2.7134 | 2.7134 | 0.0 | 76.24 Neigh | 0.39115 | 0.39115 | 0.39115 | 0.0 | 10.99 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 3.81 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.03 Other | | 0.3178 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59900 ave 59900 max 59900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59900 Ave neighs/atom = 516.379 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 : 1291368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291368 -1961.2894 -1961.2894 4047.5102 -1197.6125 242.09715 13098.046 -1961.2894 0 1291400 -1961.3285 -1961.3285 -282.5829 -80.818984 -448.78123 -318.14849 -1961.3285 0 1291500 -1961.3307 -1961.3307 3.5191617 15.011638 -26.307935 21.853782 -1961.3307 0 1291600 -1961.3307 -1961.3307 1.0572904 17.300582 4.8187238 -18.947435 -1961.3307 0 1291700 -1961.3307 -1961.3307 -2.8700086 5.7022567 -9.1190824 -5.1932 -1961.3307 0 1291800 -1961.3307 -1961.3307 -0.12258953 -0.079388539 -0.15109787 -0.13728217 -1961.3307 0 1291900 -1961.3307 -1961.3307 0.0057350906 -0.059653993 0.024507241 0.052352024 -1961.3307 0 1291921 -1961.3307 -1961.3307 0.049288983 0.035158426 0.026901589 0.085806935 -1961.3307 0 Loop time of 2.08142 on 1 procs for 553 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 = -1961.28935211 -1961.33070327 -1961.33070327 Force two-norm initial, final = 11.9373 0.000110183 Force max component initial, final = 11.4025 7.4699e-05 Final line search alpha, max atom move = 1 7.4699e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 70.13 Neigh | 0.40784 | 0.40784 | 0.40784 | 0.0 | 19.59 Comm | 0.081678 | 0.081678 | 0.081678 | 0.0 | 3.92 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.016256 | 0.016256 | 0.016256 | 0.0 | 0.78 Other | | 0.1159 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 1291921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291921 -1960.8342 -1960.8342 3095.7247 -907.90686 225.06317 9970.0176 -1960.8342 0 1292000 -1960.8581 -1960.8581 -80.376743 128.55688 -177.84091 -191.8462 -1960.8581 0 1292100 -1960.8583 -1960.8583 -19.034314 -7.4830303 -42.472284 -7.1476279 -1960.8583 0 1292200 -1960.8583 -1960.8583 -16.219752 18.127166 -6.0500042 -60.736419 -1960.8583 0 1292300 -1960.8583 -1960.8583 -0.0046663997 0.01348086 0.033663641 -0.061143701 -1960.8583 0 1292367 -1960.8583 -1960.8583 0.080769045 0.035699557 0.13996776 0.066639812 -1960.8583 0 Loop time of 1.72047 on 1 procs for 446 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 = -1960.83418242 -1960.85829468 -1960.85829468 Force two-norm initial, final = 9.08091 0.000139245 Force max component initial, final = 8.68198 0.000121911 Final line search alpha, max atom move = 1 0.000121911 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 70.53 Neigh | 0.36006 | 0.36006 | 0.36006 | 0.0 | 20.93 Comm | 0.034607 | 0.034607 | 0.034607 | 0.0 | 2.01 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.03 Other | | 0.1118 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 1292367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292367 -1960.5204 -1960.5204 2134.2999 -673.83705 201.35506 6875.3818 -1960.5204 0 1292400 -1960.5312 -1960.5312 -253.93188 -173.4638 -393.65181 -194.68003 -1960.5312 0 1292500 -1960.532 -1960.532 -6.6756807 -4.6973806 -7.4267537 -7.9029078 -1960.532 0 1292600 -1960.5321 -1960.5321 -7.0541886 -6.0581134 -9.6821104 -5.422342 -1960.5321 0 1292700 -1960.5321 -1960.5321 -0.20946794 -0.60451785 0.26095137 -0.28483732 -1960.5321 0 1292800 -1960.5321 -1960.5321 -0.072984827 0.025400987 -0.22755469 -0.016800775 -1960.5321 0 1292900 -1960.5321 -1960.5321 0.00011504966 0.00046237133 -0.00045542285 0.00033820051 -1960.5321 0 1293000 -1960.5321 -1960.5321 3.6916813e-05 3.4897251e-05 3.7288255e-05 3.8564934e-05 -1960.5321 0 1293100 -1960.5321 -1960.5321 1.5634038e-08 2.7584578e-07 -3.8423187e-08 -1.9052048e-07 -1960.5321 0 1293104 -1960.5321 -1960.5321 5.3579456e-08 3.2973384e-07 -1.26012e-07 -4.2983469e-08 -1960.5321 0 Loop time of 2.5088 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 = -1960.52044316 -1960.53205809 -1960.53205809 Force two-norm initial, final = 6.2648 4.02675e-10 Force max component initial, final = 5.98854 2.87254e-10 Final line search alpha, max atom move = 1 2.87254e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.839 | 1.839 | 1.839 | 0.0 | 73.30 Neigh | 0.32767 | 0.32767 | 0.32767 | 0.0 | 13.06 Comm | 0.1393 | 0.1393 | 0.1393 | 0.0 | 5.55 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.03 Other | | 0.2018 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1293104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293104 -1960.3433 -1960.3433 1233.3421 -263.56519 76.05247 3887.5389 -1960.3433 0 1293200 -1960.347 -1960.347 -125.02041 -18.970719 -318.00839 -38.082129 -1960.347 0 1293300 -1960.3471 -1960.3471 -0.50264932 4.136313 10.084859 -15.72912 -1960.3471 0 1293400 -1960.3471 -1960.3471 1.8915576 2.5756333 3.5757919 -0.47675238 -1960.3471 0 1293500 -1960.3471 -1960.3471 -0.00074083312 0.030979517 0.010243495 -0.043445511 -1960.3471 0 1293600 -1960.3471 -1960.3471 -0.053103742 -0.09730482 0.017102648 -0.079109053 -1960.3471 0 1293700 -1960.3471 -1960.3471 1.2469238e-05 -0.00023709366 0.00043995735 -0.00016545598 -1960.3471 0 1293800 -1960.3471 -1960.3471 -3.1652052e-06 -1.1826458e-05 -1.453461e-05 1.6865452e-05 -1960.3471 0 1293900 -1960.3471 -1960.3471 -4.1633695e-07 -1.5306434e-06 3.38359e-07 -5.672648e-08 -1960.3471 0 1293922 -1960.3471 -1960.3471 -4.7711798e-08 -3.8603538e-08 -4.8596863e-08 -5.5934992e-08 -1960.3471 0 Loop time of 2.68152 on 1 procs for 818 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 = -1960.34332769 -1960.34707726 -1960.34707726 Force two-norm initial, final = 3.53153 1.16649e-10 Force max component initial, final = 3.38665 4.87283e-11 Final line search alpha, max atom move = 1 4.87283e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0305 | 2.0305 | 2.0305 | 0.0 | 75.72 Neigh | 0.26679 | 0.26679 | 0.26679 | 0.0 | 9.95 Comm | 0.09423 | 0.09423 | 0.09423 | 0.0 | 3.51 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.03 Other | | 0.2889 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1293922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293922 -1960.3022 -1960.3022 289.31504 -109.94715 40.369889 937.52238 -1960.3022 0 1294000 -1960.3024 -1960.3024 30.461037 24.658033 50.155441 16.569636 -1960.3024 0 1294100 -1960.3024 -1960.3024 -1.7299996 -0.34978302 -1.2912524 -3.5489633 -1960.3024 0 1294200 -1960.3024 -1960.3024 -1.2600902 -1.1578196 -0.29081454 -2.3316364 -1960.3024 0 1294293 -1960.3024 -1960.3024 0.12635237 -0.16548819 0.90517849 -0.36063317 -1960.3024 0 Loop time of 1.23167 on 1 procs for 371 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 = -1960.30219066 -1960.30241486 -1960.30241486 Force two-norm initial, final = 0.856256 0.000946979 Force max component initial, final = 0.816806 0.000788643 Final line search alpha, max atom move = 1 0.000788643 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91511 | 0.91511 | 0.91511 | 0.0 | 74.30 Neigh | 0.1455 | 0.1455 | 0.1455 | 0.0 | 11.81 Comm | 0.066018 | 0.066018 | 0.066018 | 0.0 | 5.36 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.03 Other | | 0.1046 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294293 -1960.3955 -1960.3955 -552.95656 238.19491 -20.924801 -1876.1398 -1960.3955 0 1294300 -1960.3961 -1960.3961 20.996938 113.24742 -164.4448 114.18819 -1960.3961 0 1294400 -1960.3964 -1960.3964 -21.399141 -22.240748 -9.2083576 -32.748317 -1960.3964 0 1294500 -1960.3964 -1960.3964 -0.22513763 -0.55258849 0.51051794 -0.63334233 -1960.3964 0 1294600 -1960.3964 -1960.3964 -0.10361355 -0.28298897 -0.42692275 0.39907107 -1960.3964 0 1294700 -1960.3964 -1960.3964 0.36872362 -0.7720622 0.72172809 1.156505 -1960.3964 0 1294800 -1960.3964 -1960.3964 -0.0051870853 -0.021005886 0.017482895 -0.012038264 -1960.3964 0 1294900 -1960.3964 -1960.3964 -0.00021517908 0.00052488308 -0.0019216902 0.00075126989 -1960.3964 0 1294989 -1960.3964 -1960.3964 8.6882449e-05 8.2311574e-05 3.2473128e-05 0.00014586265 -1960.3964 0 Loop time of 2.40632 on 1 procs for 696 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 = -1960.39551859 -1960.39643866 -1960.39643866 Force two-norm initial, final = 1.71468 1.76806e-07 Force max component initial, final = 1.6346 1.27084e-07 Final line search alpha, max atom move = 1 1.27084e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8542 | 1.8542 | 1.8542 | 0.0 | 77.06 Neigh | 0.32641 | 0.32641 | 0.32641 | 0.0 | 13.56 Comm | 0.086289 | 0.086289 | 0.086289 | 0.0 | 3.59 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.03 Other | | 0.1385 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 1294989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294989 -1960.624 -1960.624 -1430.6706 478.60604 -106.65397 -4663.9638 -1960.624 0 1295000 -1960.6285 -1960.6285 -20.139962 -800.85628 -413.23369 1153.6701 -1960.6285 0 1295100 -1960.6297 -1960.6297 67.482915 113.30041 111.08672 -21.938391 -1960.6297 0 1295200 -1960.6297 -1960.6297 5.2007573 10.538025 -0.28309284 5.3473399 -1960.6297 0 1295300 -1960.6297 -1960.6297 -0.036384758 0.38705723 0.063628766 -0.55984027 -1960.6297 0 1295400 -1960.6297 -1960.6297 -0.13060629 0.24422572 -0.53353062 -0.10251396 -1960.6297 0 1295500 -1960.6297 -1960.6297 -0.0013086314 6.1392312e-05 -0.0013780926 -0.0026091938 -1960.6297 0 1295600 -1960.6297 -1960.6297 -3.203863e-07 -3.5056321e-06 -1.9908505e-06 4.5353237e-06 -1960.6297 0 1295634 -1960.6297 -1960.6297 -7.1636223e-08 1.6296944e-06 -3.6965935e-06 1.8519904e-06 -1960.6297 0 Loop time of 2.17927 on 1 procs for 645 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 = -1960.62396076 -1960.62969474 -1960.62969474 Force two-norm initial, final = 4.24994 4.52075e-09 Force max component initial, final = 4.06334 3.2202e-09 Final line search alpha, max atom move = 1 3.2202e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6202 | 1.6202 | 1.6202 | 0.0 | 74.35 Neigh | 0.24204 | 0.24204 | 0.24204 | 0.0 | 11.11 Comm | 0.040792 | 0.040792 | 0.040792 | 0.0 | 1.87 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.01684 | 0.01684 | 0.01684 | 0.0 | 0.77 Other | | 0.2592 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 1295634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295634 -1960.9912 -1960.9912 -2298.5709 641.39281 -177.73719 -7359.3682 -1960.9912 0 1295700 -1961.0056 -1961.0056 -323.10075 -824.18169 -977.29104 832.1705 -1961.0056 0 1295800 -1961.0058 -1961.0058 -0.70475633 2.4726174 0.073704021 -4.6605904 -1961.0058 0 1295900 -1961.0058 -1961.0058 -5.6954733 -5.3089347 -15.470175 3.6926895 -1961.0058 0 1296000 -1961.0058 -1961.0058 0.26271952 0.23236795 0.20967405 0.34611655 -1961.0058 0 1296100 -1961.0058 -1961.0058 -0.081132728 -0.42683511 0.29462546 -0.11118854 -1961.0058 0 1296200 -1961.0058 -1961.0058 0.083499361 0.19101235 0.014771367 0.044714369 -1961.0058 0 1296300 -1961.0058 -1961.0058 0.011648547 0.066360625 -0.030835825 -0.00057915932 -1961.0058 0 1296400 -1961.0058 -1961.0058 0.0011872206 0.0014650621 0.00075627561 0.0013403242 -1961.0058 0 1296480 -1961.0058 -1961.0058 1.4776542e-07 7.068293e-07 6.5740665e-07 -9.2093969e-07 -1961.0058 0 Loop time of 2.86674 on 1 procs for 846 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 = -1960.99122988 -1961.00584404 -1961.00584404 Force two-norm initial, final = 6.69941 1.92497e-09 Force max component initial, final = 6.41088 8.02244e-10 Final line search alpha, max atom move = 1 8.02244e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.153 | 2.153 | 2.153 | 0.0 | 75.10 Neigh | 0.3527 | 0.3527 | 0.3527 | 0.0 | 12.30 Comm | 0.069656 | 0.069656 | 0.069656 | 0.0 | 2.43 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.03 Other | | 0.2903 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1296480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296480 -1961.5021 -1961.5021 -3105.8624 840.11665 -148.02207 -10009.682 -1961.5021 0 1296500 -1961.5257 -1961.5257 -413.76325 -381.32152 -282.08973 -577.8785 -1961.5257 0 1296600 -1961.5296 -1961.5296 313.29939 379.82983 529.38196 30.686391 -1961.5296 0 1296700 -1961.5297 -1961.5297 8.6314484 6.8270902 8.4406923 10.626563 -1961.5297 0 1296800 -1961.5297 -1961.5297 0.35641922 -0.20347173 0.19910626 1.0736231 -1961.5297 0 1296900 -1961.5297 -1961.5297 0.45277484 0.42140242 0.59712992 0.33979219 -1961.5297 0 1297000 -1961.5297 -1961.5297 -0.020895055 -0.039185269 -0.0013773189 -0.022122578 -1961.5297 0 1297100 -1961.5297 -1961.5297 -0.085434689 -0.13854739 0.01878962 -0.1365463 -1961.5297 0 1297200 -1961.5297 -1961.5297 -0.0074925707 0.022511782 -0.041390472 -0.0035990224 -1961.5297 0 1297300 -1961.5297 -1961.5297 0.0009403661 0.0014368591 0.00055633015 0.00082790905 -1961.5297 0 1297400 -1961.5297 -1961.5297 -6.499626e-07 -6.321746e-07 3.3371583e-07 -1.651429e-06 -1961.5297 0 1297439 -1961.5297 -1961.5297 -2.1424755e-08 -1.462772e-07 9.8632731e-09 7.2139662e-08 -1961.5297 0 Loop time of 3.4152 on 1 procs for 959 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 = -1961.50213981 -1961.52971974 -1961.52971974 Force two-norm initial, final = 9.10935 2.77637e-10 Force max component initial, final = 8.71797 1.27365e-10 Final line search alpha, max atom move = 1 1.27365e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5072 | 2.5072 | 2.5072 | 0.0 | 73.41 Neigh | 0.44267 | 0.44267 | 0.44267 | 0.0 | 12.96 Comm | 0.11979 | 0.11979 | 0.11979 | 0.0 | 3.51 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.03 Other | | 0.3442 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1297439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297439 -1962.1622 -1962.1622 -4018.2777 940.71418 -336.4842 -12659.063 -1962.1622 0 1297500 -1962.2057 -1962.2057 -59.923255 1116.4135 -1354.1527 57.969444 -1962.2057 0 1297600 -1962.207 -1962.207 20.930244 -43.604802 94.142367 12.253169 -1962.207 0 1297700 -1962.2071 -1962.2071 -5.3864977 3.6633781 -19.743745 -0.079126576 -1962.2071 0 1297800 -1962.2071 -1962.2071 5.7202798 7.9218206 6.3246198 2.9143991 -1962.2071 0 1297900 -1962.2071 -1962.2071 0.27538207 1.469197 0.053586349 -0.69663715 -1962.2071 0 1298000 -1962.2071 -1962.2071 -0.27760832 -2.6231516 -2.4018048 4.1921314 -1962.2071 0 1298100 -1962.2071 -1962.2071 -0.019153081 0.088644818 -0.045717164 -0.1003869 -1962.2071 0 1298200 -1962.2071 -1962.2071 -0.00055912346 -0.00013599991 0.00022071778 -0.0017620882 -1962.2071 0 1298290 -1962.2071 -1962.2071 -1.5847069e-08 -2.6579729e-07 -7.9915273e-08 2.9817136e-07 -1962.2071 0 Loop time of 3.01684 on 1 procs for 851 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.16220428 -1962.20709207 -1962.20709207 Force two-norm initial, final = 11.5147 1.20301e-09 Force max component initial, final = 11.0226 2.59626e-10 Final line search alpha, max atom move = 1 2.59626e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1402 | 2.1402 | 2.1402 | 0.0 | 70.94 Neigh | 0.46459 | 0.46459 | 0.46459 | 0.0 | 15.40 Comm | 0.12886 | 0.12886 | 0.12886 | 0.0 | 4.27 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.03 Other | | 0.2821 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 215 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 : 1298290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298290 -1962.9787 -1962.9787 -4760.7368 1089.974 -298.79862 -15073.386 -1962.9787 0 1298300 -1963.0279 -1963.0279 -4835.792 -12010.262 -3752.7526 1255.6386 -1963.0279 0 1298400 -1963.0441 -1963.0441 -574.10809 -455.52575 -539.5992 -727.19931 -1963.0441 0 1298500 -1963.0443 -1963.0443 -61.681497 -146.04803 25.380252 -64.376711 -1963.0443 0 1298600 -1963.0443 -1963.0443 -3.1107415 -5.9224561 -0.7179167 -2.6918517 -1963.0443 0 1298700 -1963.0443 -1963.0443 -0.01404737 1.0547378 -2.4636964 1.3668164 -1963.0443 0 1298800 -1963.0443 -1963.0443 0.0056056029 0.031247181 0.070190762 -0.084621133 -1963.0443 0 1298818 -1963.0443 -1963.0443 0.11790257 -0.30780096 0.096111147 0.56539751 -1963.0443 0 Loop time of 2.2327 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 = -1962.97871263 -1963.04433887 -1963.04433887 Force two-norm initial, final = 13.7179 0.000581439 Force max component initial, final = 13.1205 0.000492149 Final line search alpha, max atom move = 1 0.000492149 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 62.51 Neigh | 0.64671 | 0.64671 | 0.64671 | 0.0 | 28.97 Comm | 0.045187 | 0.045187 | 0.045187 | 0.0 | 2.02 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.03 Other | | 0.1444 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1298818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298818 -1963.9551 -1963.9551 -5625.6513 977.20393 -325.44242 -17528.715 -1963.9551 0 1298900 -1964.0446 -1964.0446 255.19053 81.806998 270.96414 412.80046 -1964.0446 0 1299000 -1964.0453 -1964.0453 3.1628852 7.0126529 29.317252 -26.841249 -1964.0453 0 1299100 -1964.0453 -1964.0453 -28.261924 -9.5965436 -39.939226 -35.250003 -1964.0453 0 1299200 -1964.0453 -1964.0453 3.0251519 0.097948023 5.1819624 3.7955453 -1964.0453 0 1299300 -1964.0453 -1964.0453 -1.1738956 -5.3033781 0.93420346 0.84748781 -1964.0453 0 1299400 -1964.0453 -1964.0453 -0.050039133 -0.26621553 0.19318193 -0.077083798 -1964.0453 0 1299500 -1964.0453 -1964.0453 0.0024194044 0.0090551302 0.0065284151 -0.0083253321 -1964.0453 0 1299600 -1964.0453 -1964.0453 0.00063615443 -0.00029710413 -0.00022817809 0.0024337455 -1964.0453 0 1299700 -1964.0453 -1964.0453 1.5722163e-06 3.2932792e-06 -6.3316747e-07 2.0565371e-06 -1964.0453 0 1299703 -1964.0453 -1964.0453 -6.8486784e-07 -4.5975249e-07 -3.0099552e-07 -1.2938555e-06 -1964.0453 0 Loop time of 3.17598 on 1 procs for 885 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 = -1963.95505774 -1964.04529325 -1964.04529325 Force two-norm initial, final = 15.9369 1.24884e-09 Force max component initial, final = 15.2518 1.1258e-09 Final line search alpha, max atom move = 1 1.1258e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4703 | 2.4703 | 2.4703 | 0.0 | 77.78 Neigh | 0.36301 | 0.36301 | 0.36301 | 0.0 | 11.43 Comm | 0.077217 | 0.077217 | 0.077217 | 0.0 | 2.43 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.03 Other | | 0.2642 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1299703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299703 -1965.0909 -1965.0909 -6365.205 846.86893 -284.90785 -19657.576 -1965.0909 0 1299800 -1965.2061 -1965.2061 44.647779 1114.6398 -583.6248 -397.07171 -1965.2061 0 1299900 -1965.2076 -1965.2076 123.11438 50.04561 179.42757 139.86996 -1965.2076 0 1300000 -1965.2076 -1965.2076 25.82865 18.425424 5.7065646 53.35396 -1965.2076 0 1300100 -1965.2076 -1965.2076 3.4984274 4.1060849 3.2344467 3.1547506 -1965.2076 0 1300200 -1965.2076 -1965.2076 -0.42571315 -3.6121455 -0.069197784 2.4042038 -1965.2076 0 1300300 -1965.2076 -1965.2076 1.3570846 0.25749789 1.4443987 2.3693574 -1965.2076 0 1300400 -1965.2076 -1965.2076 0.0030916423 0.0016233999 0.0018171894 0.0058343377 -1965.2076 0 1300500 -1965.2076 -1965.2076 1.9323129e-07 4.0625821e-08 2.2847009e-07 3.1059796e-07 -1965.2076 0 1300587 -1965.2076 -1965.2076 7.0932613e-08 9.4478965e-09 -5.8914848e-08 2.6226479e-07 -1965.2076 0 Loop time of 3.34167 on 1 procs for 884 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.09086273 -1965.20764463 -1965.20764463 Force two-norm initial, final = 17.8698 2.47808e-10 Force max component initial, final = 17.0963 2.28098e-10 Final line search alpha, max atom move = 1 2.28098e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3761 | 2.3761 | 2.3761 | 0.0 | 71.11 Neigh | 0.53261 | 0.53261 | 0.53261 | 0.0 | 15.94 Comm | 0.13362 | 0.13362 | 0.13362 | 0.0 | 4.00 Output | 0.016312 | 0.016312 | 0.016312 | 0.0 | 0.49 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.03 Other | | 0.282 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 270 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 : 1300587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300587 -1966.374 -1966.374 -7066.6374 536.90987 -274.58163 -21462.24 -1966.374 0 1300600 -1966.4863 -1966.4863 -1290.2886 -810.5857 -1245.4192 -1814.8609 -1966.4863 0 1300700 -1966.514 -1966.514 -75.841682 -87.3674 -341.69184 201.53419 -1966.514 0 1300800 -1966.515 -1966.515 9.4813306 26.771055 -60.804325 62.477261 -1966.515 0 1300900 -1966.515 -1966.515 1.5409941 -1.5918897 5.4475235 0.7673485 -1966.515 0 1301000 -1966.515 -1966.515 -0.29042415 1.2142711 -1.3440823 -0.74146131 -1966.515 0 1301100 -1966.515 -1966.515 -0.75659826 -0.58940166 -0.7324084 -0.94798471 -1966.515 0 1301200 -1966.515 -1966.515 0.017659742 0.021131885 0.031159785 0.00068755601 -1966.515 0 1301257 -1966.515 -1966.515 -0.0060748741 -0.0048895079 -0.0068423453 -0.0064927693 -1966.515 0 Loop time of 2.51865 on 1 procs for 670 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 = -1966.37404315 -1966.51503159 -1966.51503159 Force two-norm initial, final = 19.5041 9.24763e-06 Force max component initial, final = 18.6563 5.94488e-06 Final line search alpha, max atom move = 1 5.94488e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6376 | 1.6376 | 1.6376 | 0.0 | 65.02 Neigh | 0.51741 | 0.51741 | 0.51741 | 0.0 | 20.54 Comm | 0.1342 | 0.1342 | 0.1342 | 0.0 | 5.33 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.03 Other | | 0.2286 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1301257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301257 -1967.7675 -1967.7675 -7414.5244 109.76903 -61.291189 -22292.051 -1967.7675 0 1301300 -1967.9141 -1967.9141 -71.180814 -1293.2126 990.18752 89.482673 -1967.9141 0 1301400 -1967.9235 -1967.9235 -142.28678 302.36054 -211.70213 -517.51877 -1967.9235 0 1301500 -1967.9236 -1967.9236 -27.402429 48.017569 -50.079548 -80.145307 -1967.9236 0 1301600 -1967.9236 -1967.9236 -9.436066 -53.782333 22.433242 3.0408929 -1967.9236 0 1301700 -1967.9236 -1967.9236 -2.5634847 5.2441729 -1.666285 -11.268342 -1967.9236 0 1301800 -1967.9236 -1967.9236 4.0606781 5.6734035 -0.51501252 7.0236435 -1967.9236 0 1301900 -1967.9236 -1967.9236 -0.56217489 0.037906777 -0.94386788 -0.78056357 -1967.9236 0 1302000 -1967.9236 -1967.9236 -0.039014874 -0.30982064 1.1292565 -0.93648044 -1967.9236 0 1302100 -1967.9236 -1967.9236 -0.040772421 -0.13177226 0.050162946 -0.040707951 -1967.9236 0 1302200 -1967.9236 -1967.9236 0.077292981 0.095539777 0.023345368 0.1129938 -1967.9236 0 1302300 -1967.9236 -1967.9236 -0.19849508 -0.25393341 -0.11988655 -0.22166529 -1967.9236 0 1302395 -1967.9236 -1967.9236 0.047307862 0.089606923 0.12100193 -0.068685265 -1967.9236 0 Loop time of 4.00009 on 1 procs for 1138 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 = -1967.76751987 -1967.92363301 -1967.92363301 Force two-norm initial, final = 20.2735 0.000156351 Force max component initial, final = 19.3669 0.000105072 Final line search alpha, max atom move = 1 0.000105072 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8945 | 2.8945 | 2.8945 | 0.0 | 72.36 Neigh | 0.4666 | 0.4666 | 0.4666 | 0.0 | 11.66 Comm | 0.18586 | 0.18586 | 0.18586 | 0.0 | 4.65 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.03 Other | | 0.4516 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1302395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302395 -1969.1952 -1969.1952 -7454.2098 -619.53659 267.10234 -22010.195 -1969.1952 0 1302400 -1969.2952 -1969.2952 -8390.8914 -5251.3761 -4879.2997 -15041.998 -1969.2952 0 1302500 -1969.3494 -1969.3494 249.90496 513.61006 484.33702 -248.23221 -1969.3494 0 1302600 -1969.3501 -1969.3501 -42.733226 -63.970495 -97.514193 33.285009 -1969.3501 0 1302700 -1969.3501 -1969.3501 4.2266116 -3.4184603 2.4295431 13.668752 -1969.3501 0 1302800 -1969.3501 -1969.3501 1.6710489 5.8253263 0.23659276 -1.0487723 -1969.3501 0 1302900 -1969.3501 -1969.3501 1.3577446 1.6022737 1.4514101 1.0195499 -1969.3501 0 1303000 -1969.3501 -1969.3501 0.018734696 0.031760094 0.011405307 0.013038686 -1969.3501 0 1303100 -1969.3501 -1969.3501 -0.00021594116 -0.00020118647 -8.0482723e-05 -0.0003661543 -1969.3501 0 1303193 -1969.3501 -1969.3501 4.2542083e-06 -5.0365858e-05 6.094587e-05 2.1826121e-06 -1969.3501 0 Loop time of 2.92438 on 1 procs for 798 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 = -1969.19519027 -1969.35010509 -1969.35010509 Force two-norm initial, final = 20.0408 7.46555e-08 Force max component initial, final = 19.1114 5.28926e-08 Final line search alpha, max atom move = 1 5.28926e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0514 | 2.0514 | 2.0514 | 0.0 | 70.15 Neigh | 0.5321 | 0.5321 | 0.5321 | 0.0 | 18.20 Comm | 0.10143 | 0.10143 | 0.10143 | 0.0 | 3.47 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.03 Other | | 0.2384 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 232 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 : 1303193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303193 -1970.5321 -1970.5321 -6908.9556 -1558.607 733.98695 -19902.247 -1970.5321 0 1303200 -1970.6186 -1970.6186 1106.1685 878.75096 1328.4469 1111.3076 -1970.6186 0 1303300 -1970.6597 -1970.6597 326.1651 -153.28718 539.33966 592.44282 -1970.6597 0 1303400 -1970.66 -1970.66 18.337588 -16.598276 91.17171 -19.56067 -1970.66 0 1303500 -1970.66 -1970.66 18.929755 20.582986 28.062699 8.1435794 -1970.66 0 1303600 -1970.66 -1970.66 1.5014284 4.2346984 7.3787844 -7.1091977 -1970.66 0 1303700 -1970.66 -1970.66 2.4638337 -1.3064896 10.016737 -1.3187463 -1970.66 0 1303800 -1970.66 -1970.66 0.10807298 -1.362409 1.2484669 0.43816105 -1970.66 0 1303900 -1970.66 -1970.66 0.10555264 0.55407107 -0.80368246 0.56626931 -1970.66 0 1304000 -1970.66 -1970.66 0.00076790556 -0.0034438156 0.007517891 -0.0017703588 -1970.66 0 1304100 -1970.66 -1970.66 1.3617739e-05 -0.00013083198 0.00010305328 6.8631914e-05 -1970.66 0 1304200 -1970.66 -1970.66 3.9781355e-07 -1.8188366e-06 4.2303979e-06 -1.2181206e-06 -1970.66 0 1304300 -1970.66 -1970.66 -1.5237988e-08 7.1093195e-09 -2.6513409e-08 -2.6309875e-08 -1970.66 0 1304309 -1970.66 -1970.66 5.9986092e-08 -2.363845e-07 -1.5535376e-07 5.7169653e-07 -1970.66 0 Loop time of 3.95719 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 = -1970.53209833 -1970.66000204 -1970.66000204 Force two-norm initial, final = 18.1902 5.80383e-10 Force max component initial, final = 17.2717 4.96179e-10 Final line search alpha, max atom move = 1 4.96179e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8851 | 2.8851 | 2.8851 | 0.0 | 72.91 Neigh | 0.58729 | 0.58729 | 0.58729 | 0.0 | 14.84 Comm | 0.14697 | 0.14697 | 0.14697 | 0.0 | 3.71 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.03 Other | | 0.3363 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 254 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 : 1304309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304309 -1971.5997 -1971.5997 -5424.4486 -2469.6083 1564.2952 -15368.033 -1971.5997 0 1304400 -1971.6732 -1971.6732 -166.951 -756.55991 -1276.2333 1531.9402 -1971.6732 0 1304500 -1971.6751 -1971.6751 -324.57144 -305.12684 -98.635744 -569.95174 -1971.6751 0 1304600 -1971.6751 -1971.6751 2.0046286 3.7421653 4.0410906 -1.7693699 -1971.6751 0 1304700 -1971.6751 -1971.6751 -2.1886991 2.2382903 -5.0601362 -3.7442515 -1971.6751 0 1304800 -1971.6751 -1971.6751 -0.39983109 -0.29820626 -0.3961026 -0.50518441 -1971.6751 0 1304900 -1971.6751 -1971.6751 -0.056410525 -0.069066259 -0.0015149113 -0.098650404 -1971.6751 0 1305000 -1971.6751 -1971.6751 0.0013598301 0.0012858074 0.0014672338 0.0013264491 -1971.6751 0 1305100 -1971.6751 -1971.6751 -2.2857802e-08 1.5754179e-08 -1.5053732e-07 6.6209732e-08 -1971.6751 0 1305106 -1971.6751 -1971.6751 -1.6910661e-07 -1.1648907e-07 -4.7909017e-08 -3.4292174e-07 -1971.6751 0 Loop time of 3.01636 on 1 procs for 797 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 = -1971.59971709 -1971.67514906 -1971.67514906 Force two-norm initial, final = 14.2395 4.20591e-10 Force max component initial, final = 13.3304 2.97479e-10 Final line search alpha, max atom move = 1 2.97479e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0458 | 2.0458 | 2.0458 | 0.0 | 67.82 Neigh | 0.59665 | 0.59665 | 0.59665 | 0.0 | 19.78 Comm | 0.09044 | 0.09044 | 0.09044 | 0.0 | 3.00 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.03 Other | | 0.2824 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 Neighbor list builds = 252 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 : 1305106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305106 -1972.2071 -1972.2071 -3102.9729 -3392.8622 2611.6161 -8527.6725 -1972.2071 0 1305200 -1972.2292 -1972.2292 -22.988932 -27.248513 -196.1004 154.38212 -1972.2292 0 1305300 -1972.2298 -1972.2298 -0.83536314 3.2231324 -1.8056711 -3.9235508 -1972.2298 0 1305400 -1972.2298 -1972.2298 -2.4633386 0.26702005 -1.1226945 -6.5343414 -1972.2298 0 1305500 -1972.2298 -1972.2298 -0.45675211 -0.5803065 -0.43585095 -0.35409889 -1972.2298 0 1305600 -1972.2298 -1972.2298 -0.084789389 -0.12795561 -0.22095455 0.094541988 -1972.2298 0 1305700 -1972.2298 -1972.2298 0.23870576 0.071686156 0.2956924 0.34873874 -1972.2298 0 1305800 -1972.2298 -1972.2298 -0.021701969 -0.002848047 0.052287906 -0.11454577 -1972.2298 0 1305900 -1972.2298 -1972.2298 -0.022470171 -0.02355842 -0.023090012 -0.020762082 -1972.2298 0 1306000 -1972.2298 -1972.2298 -0.005206698 -0.014240567 -0.030094939 0.028715411 -1972.2298 0 1306100 -1972.2298 -1972.2298 0.0083518942 0.015164806 0.0040365373 0.0058543398 -1972.2298 0 1306200 -1972.2298 -1972.2298 0.00034993597 0.00039429431 4.7529781e-05 0.00060798382 -1972.2298 0 1306300 -1972.2298 -1972.2298 2.3896489e-07 3.7632978e-07 2.8159042e-07 5.897446e-08 -1972.2298 0 1306327 -1972.2298 -1972.2298 6.2065246e-09 -7.0189087e-08 -1.970805e-07 2.8588917e-07 -1972.2298 0 Loop time of 4.0265 on 1 procs for 1221 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 = -1972.20712575 -1972.22976412 -1972.22976412 Force two-norm initial, final = 8.6177 3.10075e-10 Force max component initial, final = 7.39443 2.47909e-10 Final line search alpha, max atom move = 1 2.47909e-10 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2534 | 3.2534 | 3.2534 | 0.0 | 80.80 Neigh | 0.27688 | 0.27688 | 0.27688 | 0.0 | 6.88 Comm | 0.13052 | 0.13052 | 0.13052 | 0.0 | 3.24 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.03 Other | | 0.3641 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 1306327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306327 -1972.2607 -1972.2607 -222.54624 -3968.6641 3588.1343 -287.10889 -1972.2607 0 1306400 -1972.2612 -1972.2612 12.234771 20.317187 26.892811 -10.505686 -1972.2612 0 1306500 -1972.2612 -1972.2612 0.0014262212 -0.25356148 0.23362878 0.024211358 -1972.2612 0 1306600 -1972.2612 -1972.2612 -0.050600854 -0.032758252 -0.043029579 -0.076014731 -1972.2612 0 1306700 -1972.2612 -1972.2612 -0.0014546916 -0.0016568868 -0.0017023567 -0.0010048312 -1972.2612 0 1306764 -1972.2612 -1972.2612 -6.3504755e-07 -6.6498803e-06 -8.7024924e-06 1.344723e-05 -1972.2612 0 Loop time of 1.39772 on 1 procs for 437 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 = -1972.26067135 -1972.26122483 -1972.26122483 Force two-norm initial, final = 4.64609 1.51017e-08 Force max component initial, final = 3.44062 1.16579e-08 Final line search alpha, max atom move = 1 1.16579e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 78.07 Neigh | 0.099913 | 0.099913 | 0.099913 | 0.0 | 7.15 Comm | 0.081701 | 0.081701 | 0.081701 | 0.0 | 5.85 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.03 Other | | 0.1243 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306764 -1971.8274 -1971.8274 2303.4094 -4277.9997 4205.564 6982.6638 -1971.8274 0 1306800 -1971.8416 -1971.8416 -344.09189 -397.21729 -1158.239 523.18067 -1971.8416 0 1306900 -1971.8422 -1971.8422 -30.922941 22.687217 -37.402686 -78.053354 -1971.8422 0 1307000 -1971.8422 -1971.8422 2.6325205 2.7218578 0.69892885 4.4767749 -1971.8422 0 1307100 -1971.8422 -1971.8422 0.22950876 0.2140945 0.31478915 0.15964263 -1971.8422 0 1307200 -1971.8422 -1971.8422 0.0035024126 -0.049666242 0.075607047 -0.015433568 -1971.8422 0 1307300 -1971.8422 -1971.8422 -0.0033085659 -0.0033558025 -0.0029007103 -0.0036691849 -1971.8422 0 1307400 -1971.8422 -1971.8422 9.4741383e-08 -2.266047e-06 3.6111176e-06 -1.0608465e-06 -1971.8422 0 1307500 -1971.8422 -1971.8422 -2.0042607e-06 -9.0807049e-08 -2.3464592e-06 -3.5755157e-06 -1971.8422 0 1307548 -1971.8422 -1971.8422 3.9217304e-08 3.5311511e-08 4.0246805e-08 4.2093596e-08 -1971.8422 0 Loop time of 2.68491 on 1 procs for 784 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 = -1971.82737118 -1971.84217046 -1971.84217046 Force two-norm initial, final = 8.23127 8.28317e-11 Force max component initial, final = 6.05352 3.64906e-11 Final line search alpha, max atom move = 1 3.64906e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0492 | 2.0492 | 2.0492 | 0.0 | 76.32 Neigh | 0.31567 | 0.31567 | 0.31567 | 0.0 | 11.76 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 3.96 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.03 Other | | 0.2126 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307548 -1971.0919 -1971.0919 4163.487 -3948.2594 4407.6544 12031.066 -1971.0919 0 1307600 -1971.1316 -1971.1316 149.36914 100.22065 919.33013 -571.44336 -1971.1316 0 1307700 -1971.1329 -1971.1329 -76.215816 -43.281737 -76.152248 -109.21346 -1971.1329 0 1307800 -1971.133 -1971.133 -1.1604212 -23.564091 -25.423952 45.506779 -1971.133 0 1307900 -1971.133 -1971.133 5.574989 3.4379657 10.146848 3.1401532 -1971.133 0 1308000 -1971.133 -1971.133 -1.7677634 -1.0521075 -3.3617014 -0.88948127 -1971.133 0 1308100 -1971.133 -1971.133 -0.050327062 -0.11374477 0.080025998 -0.11726241 -1971.133 0 1308200 -1971.133 -1971.133 0.0025866015 -0.0057158589 -0.010281593 0.023757256 -1971.133 0 1308247 -1971.133 -1971.133 -0.00050760317 0.0033426061 0.00017875803 -0.0050441736 -1971.133 0 Loop time of 2.52459 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 = -1971.09187577 -1971.13296477 -1971.13296477 Force two-norm initial, final = 12.1283 5.3076e-06 Force max component initial, final = 10.4315 4.37327e-06 Final line search alpha, max atom move = 1 4.37327e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8396 | 1.8396 | 1.8396 | 0.0 | 72.87 Neigh | 0.31778 | 0.31778 | 0.31778 | 0.0 | 12.59 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 4.32 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.03 Other | | 0.2572 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 1308247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308247 -1970.245 -1970.245 5058.3231 -3595.8023 4228.775 14541.997 -1970.245 0 1308300 -1970.2997 -1970.2997 909.32721 854.69994 1200.1931 673.08854 -1970.2997 0 1308400 -1970.3016 -1970.3016 4.2006677 7.5150293 6.8150445 -1.7280706 -1970.3016 0 1308500 -1970.3016 -1970.3016 -10.179912 -38.604021 -4.8060704 12.870355 -1970.3016 0 1308600 -1970.3016 -1970.3016 0.1521869 -1.3367527 1.2681231 0.52519034 -1970.3016 0 1308700 -1970.3016 -1970.3016 -0.60987059 -0.69776102 0.11331364 -1.2451644 -1970.3016 0 1308800 -1970.3016 -1970.3016 -0.0027498989 -0.27170829 0.0847497 0.17870889 -1970.3016 0 1308867 -1970.3016 -1970.3016 -0.44847907 -0.22551914 -0.7050581 -0.41485997 -1970.3016 0 Loop time of 2.38217 on 1 procs for 620 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 = -1970.24497953 -1970.30159944 -1970.30159944 Force two-norm initial, final = 14.1089 0.000771822 Force max component initial, final = 12.6117 0.000611584 Final line search alpha, max atom move = 1 0.000611584 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6086 | 1.6086 | 1.6086 | 0.0 | 67.53 Neigh | 0.41353 | 0.41353 | 0.41353 | 0.0 | 17.36 Comm | 0.090679 | 0.090679 | 0.090679 | 0.0 | 3.81 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.012939 | 0.012939 | 0.012939 | 0.0 | 0.54 Other | | 0.2563 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1308867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308867 -1969.4165 -1969.4165 5173.7642 -3019.4157 3692.6668 14848.041 -1969.4165 0 1308900 -1969.4693 -1969.4693 526.07219 864.41625 264.57046 449.22988 -1969.4693 0 1309000 -1969.4734 -1969.4734 15.616427 54.277662 -52.943649 45.515267 -1969.4734 0 1309100 -1969.4735 -1969.4735 0.23536913 -7.0551363 -6.8925744 14.653818 -1969.4735 0 1309200 -1969.4735 -1969.4735 3.8650644 6.9183039 1.6879039 2.9889855 -1969.4735 0 1309300 -1969.4735 -1969.4735 1.9967309 -1.5373359 5.3999212 2.1276075 -1969.4735 0 1309400 -1969.4735 -1969.4735 -0.17369876 0.17896545 -0.28451435 -0.41554737 -1969.4735 0 1309431 -1969.4735 -1969.4735 -0.13534369 -0.34468171 -0.12618544 0.064836087 -1969.4735 0 Loop time of 2.17452 on 1 procs for 564 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 = -1969.41651439 -1969.47353284 -1969.47353284 Force two-norm initial, final = 14.1386 0.000328712 Force max component initial, final = 12.8809 0.000299143 Final line search alpha, max atom move = 1 0.000299143 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.423 | 1.423 | 1.423 | 0.0 | 65.44 Neigh | 0.40529 | 0.40529 | 0.40529 | 0.0 | 18.64 Comm | 0.057734 | 0.057734 | 0.057734 | 0.0 | 2.66 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.03 Other | | 0.2877 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 192 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 : 1309431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309431 -1968.6826 -1968.6826 4573.1436 -2561.9845 3069.9825 13211.433 -1968.6826 0 1309500 -1968.7277 -1968.7277 136.57271 464.91549 -207.08584 151.88847 -1968.7277 0 1309600 -1968.7285 -1968.7285 -6.6087781 -1.8741672 -0.83456568 -17.117602 -1968.7285 0 1309700 -1968.7286 -1968.7286 -0.52325622 3.507162 -3.996747 -1.0801837 -1968.7286 0 1309800 -1968.7286 -1968.7286 1.6306308 1.8816595 1.5149844 1.4952484 -1968.7286 0 1309900 -1968.7286 -1968.7286 0.02213097 -1.6830803 -0.15036869 1.8998419 -1968.7286 0 1310000 -1968.7286 -1968.7286 0.00069537298 -0.032779485 0.016970547 0.017895057 -1968.7286 0 1310100 -1968.7286 -1968.7286 0.0039486091 -0.0071715124 0.01142106 0.0075962795 -1968.7286 0 1310200 -1968.7286 -1968.7286 -1.0431053e-06 4.1763841e-06 -4.6858029e-06 -2.619897e-06 -1968.7286 0 1310278 -1968.7286 -1968.7286 -6.7271235e-08 -7.2427191e-08 -3.608694e-08 -9.3299572e-08 -1968.7286 0 Loop time of 2.9775 on 1 procs for 847 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 = -1968.68261373 -1968.72855768 -1968.72855768 Force two-norm initial, final = 12.5318 1.98103e-10 Force max component initial, final = 11.4646 8.09603e-11 Final line search alpha, max atom move = 1 8.09603e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1242 | 2.1242 | 2.1242 | 0.0 | 71.34 Neigh | 0.46577 | 0.46577 | 0.46577 | 0.0 | 15.64 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 3.91 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.03 Other | | 0.27 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 1310278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310278 -1968.0792 -1968.0792 3858.6664 -1945.1369 2458.1401 11062.996 -1968.0792 0 1310300 -1968.1079 -1968.1079 -503.8785 -867.49206 -759.86529 115.72185 -1968.1079 0 1310400 -1968.1109 -1968.1109 -175.16328 -234.73349 67.299381 -358.05572 -1968.1109 0 1310500 -1968.1111 -1968.1111 -3.8863001 -0.25420989 -11.913801 0.5091103 -1968.1111 0 1310600 -1968.1111 -1968.1111 -6.7057818 -5.5751328 -8.8661789 -5.6760338 -1968.1111 0 1310700 -1968.1111 -1968.1111 0.10499119 0.24104532 -0.85174139 0.92566965 -1968.1111 0 1310800 -1968.1111 -1968.1111 0.23909014 0.46571676 0.39941546 -0.1478618 -1968.1111 0 1310900 -1968.1111 -1968.1111 -0.13478381 -0.026239312 -0.13841472 -0.23969741 -1968.1111 0 1311000 -1968.1111 -1968.1111 -0.0016384836 -0.0013470271 0.00021320693 -0.0037816306 -1968.1111 0 1311100 -1968.1111 -1968.1111 9.2144123e-05 7.237978e-05 0.0001130562 9.0996387e-05 -1968.1111 0 1311200 -1968.1111 -1968.1111 1.3454547e-07 -4.4903011e-07 -1.183113e-06 2.0357795e-06 -1968.1111 0 1311300 -1968.1111 -1968.1111 9.9944628e-08 1.3975254e-07 1.2318793e-07 3.6893409e-08 -1968.1111 0 1311400 -1968.1111 -1968.1111 -3.0199024e-08 5.3087918e-08 -7.5818789e-08 -6.7866201e-08 -1968.1111 0 1311493 -1968.1111 -1968.1111 -3.1572472e-08 -3.8125305e-09 -3.0957097e-08 -5.9947789e-08 -1968.1111 0 Loop time of 4.02616 on 1 procs for 1215 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 = -1968.07918804 -1968.111129 -1968.111129 Force two-norm initial, final = 10.4338 6.16113e-11 Force max component initial, final = 9.60289 5.20346e-11 Final line search alpha, max atom move = 1 5.20346e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1775 | 3.1775 | 3.1775 | 0.0 | 78.92 Neigh | 0.35183 | 0.35183 | 0.35183 | 0.0 | 8.74 Comm | 0.11805 | 0.11805 | 0.11805 | 0.0 | 2.93 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.03 Other | | 0.3772 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 1311493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311493 -1967.627 -1967.627 2930.9771 -1427.3091 1817.6607 8402.5796 -1967.627 0 1311500 -1967.6393 -1967.6393 444.94917 389.29994 -27.822958 973.37053 -1967.6393 0 1311600 -1967.6454 -1967.6454 -160.01617 -154.61924 -291.19188 -34.237397 -1967.6454 0 1311700 -1967.6454 -1967.6454 8.0723439 17.548874 -0.70437208 7.3725301 -1967.6454 0 1311800 -1967.6454 -1967.6454 0.84574281 0.36025804 0.94923683 1.2277336 -1967.6454 0 1311900 -1967.6454 -1967.6454 -0.093610659 0.18805609 -0.10946296 -0.35942511 -1967.6454 0 1312000 -1967.6454 -1967.6454 0.0053364605 0.0068838919 -0.00090195932 0.010027449 -1967.6454 0 1312100 -1967.6454 -1967.6454 1.7147384e-05 2.1538753e-05 5.1618165e-05 -2.1714766e-05 -1967.6454 0 1312196 -1967.6454 -1967.6454 5.0806945e-08 3.6095384e-08 -1.453208e-08 1.3085753e-07 -1967.6454 0 Loop time of 2.52228 on 1 procs for 703 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 = -1967.62698936 -1967.64541938 -1967.64541938 Force two-norm initial, final = 7.90246 1.24136e-10 Force max component initial, final = 7.29534 1.13613e-10 Final line search alpha, max atom move = 1 1.13613e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8996 | 1.8996 | 1.8996 | 0.0 | 75.31 Neigh | 0.33122 | 0.33122 | 0.33122 | 0.0 | 13.13 Comm | 0.07585 | 0.07585 | 0.07585 | 0.0 | 3.01 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.03 Other | | 0.2146 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 148 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 : 1312196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312196 -1967.3345 -1967.3345 1807.8641 -1058.1044 1105.6819 5376.0149 -1967.3345 0 1312200 -1967.3369 -1967.3369 -5001.2094 -7626.9148 -7503.6593 126.94584 -1967.3369 0 1312300 -1967.3422 -1967.3422 -174.76649 -134.38292 -189.54634 -200.37022 -1967.3422 0 1312400 -1967.3422 -1967.3422 -3.2234803 -5.4285934 -0.32314023 -3.9187074 -1967.3422 0 1312500 -1967.3422 -1967.3422 -1.2013861 -2.8580079 -3.2622057 2.5160554 -1967.3422 0 1312600 -1967.3422 -1967.3422 0.75058246 0.72594419 -3.0993899 4.6251931 -1967.3422 0 1312700 -1967.3422 -1967.3422 -0.00066622649 -0.00065160978 -0.00031924581 -0.0010278239 -1967.3422 0 1312800 -1967.3422 -1967.3422 -1.7552127e-06 2.6588866e-06 -4.8037607e-06 -3.1207639e-06 -1967.3422 0 1312900 -1967.3422 -1967.3422 -1.6603302e-06 3.9605597e-07 2.2032169e-06 -7.5802635e-06 -1967.3422 0 1312996 -1967.3422 -1967.3422 -5.5095905e-09 -7.5181724e-09 -1.6645213e-08 7.6346138e-09 -1967.3422 0 Loop time of 2.76839 on 1 procs for 800 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 = -1967.33445751 -1967.34219903 -1967.34219903 Force two-norm initial, final = 5.07162 3.14714e-11 Force max component initial, final = 4.66848 1.44561e-11 Final line search alpha, max atom move = 1 1.44561e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0839 | 2.0839 | 2.0839 | 0.0 | 75.28 Neigh | 0.32516 | 0.32516 | 0.32516 | 0.0 | 11.75 Comm | 0.092397 | 0.092397 | 0.092397 | 0.0 | 3.34 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.03 Other | | 0.2658 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1312996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312996 -1967.2048 -1967.2048 852.13209 -387.85726 501.03606 2443.2175 -1967.2048 0 1313000 -1967.2053 -1967.2053 -2082.75 -3312.149 -3248.2306 312.12959 -1967.2053 0 1313100 -1967.2064 -1967.2064 20.794805 20.735997 20.32582 21.322598 -1967.2064 0 1313200 -1967.2064 -1967.2064 -1.8467923 -1.3818348 -4.6781843 0.5196422 -1967.2064 0 1313300 -1967.2064 -1967.2064 0.10735996 -0.27240383 0.32061079 0.27387291 -1967.2064 0 1313400 -1967.2064 -1967.2064 0.24704328 0.25807783 -0.11928562 0.60233764 -1967.2064 0 1313500 -1967.2064 -1967.2064 -0.0037851305 0.016037529 -0.016288083 -0.011104838 -1967.2064 0 1313600 -1967.2064 -1967.2064 -0.0006571434 -0.001987534 -0.00074992314 0.00076602692 -1967.2064 0 1313700 -1967.2064 -1967.2064 -1.1905003e-05 0.00036338337 -0.00089545393 0.00049635555 -1967.2064 0 1313800 -1967.2064 -1967.2064 -7.9708218e-07 -9.1851172e-07 -2.513593e-07 -1.2213755e-06 -1967.2064 0 1313845 -1967.2064 -1967.2064 -9.3251336e-08 -1.9400831e-08 -1.9916333e-07 -6.1189842e-08 -1967.2064 0 Loop time of 2.87524 on 1 procs for 849 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 = -1967.20479309 -1967.20639744 -1967.20639744 Force two-norm initial, final = 2.28953 1.85021e-10 Force max component initial, final = 2.12192 1.72981e-10 Final line search alpha, max atom move = 1 1.72981e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.206 | 2.206 | 2.206 | 0.0 | 76.72 Neigh | 0.21573 | 0.21573 | 0.21573 | 0.0 | 7.50 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 3.90 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.03 Other | | 0.3404 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313845 -1967.238 -1967.238 -181.95015 90.381145 -105.36141 -530.87019 -1967.238 0 1313900 -1967.238 -1967.238 -22.487969 1.9412215 -57.760619 -11.64451 -1967.238 0 1314000 -1967.238 -1967.238 0.28932269 0.89214407 -1.1483493 1.1241733 -1967.238 0 1314100 -1967.238 -1967.238 -0.47304217 0.082074486 -1.7039725 0.20277149 -1967.238 0 1314200 -1967.238 -1967.238 0.13751246 0.11999086 0.17885753 0.11368899 -1967.238 0 1314300 -1967.238 -1967.238 -0.016495882 0.024795903 0.075566484 -0.14985003 -1967.238 0 1314400 -1967.238 -1967.238 -0.024781286 -0.0771931 -0.035232566 0.038081807 -1967.238 0 1314494 -1967.238 -1967.238 0.0014749069 0.016685062 0.015363678 -0.027624019 -1967.238 0 Loop time of 2.04751 on 1 procs for 649 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 = -1967.2379515 -1967.23802673 -1967.23802673 Force two-norm initial, final = 0.496963 3.71143e-05 Force max component initial, final = 0.461083 2.39926e-05 Final line search alpha, max atom move = 1 2.39926e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6075 | 1.6075 | 1.6075 | 0.0 | 78.51 Neigh | 0.13348 | 0.13348 | 0.13348 | 0.0 | 6.52 Comm | 0.097335 | 0.097335 | 0.097335 | 0.0 | 4.75 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.03 Other | | 0.2083 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 1314494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314494 -1967.4346 -1967.4346 -1208.3741 567.70888 -713.32868 -3479.5026 -1967.4346 0 1314500 -1967.4368 -1967.4368 277.74966 504.92201 27.142873 301.18409 -1967.4368 0 1314600 -1967.4378 -1967.4378 76.672835 92.261508 48.010102 89.746894 -1967.4378 0 1314700 -1967.4378 -1967.4378 0.55903101 -1.4401796 2.9129564 0.20431626 -1967.4378 0 1314800 -1967.4378 -1967.4378 3.2680584 2.8400884 4.3343916 2.6296952 -1967.4378 0 1314900 -1967.4378 -1967.4378 -0.027512029 0.095393174 -0.045775927 -0.13215333 -1967.4378 0 1315000 -1967.4378 -1967.4378 0.0013902686 0.0021475072 0.00061189922 0.0014113994 -1967.4378 0 1315100 -1967.4378 -1967.4378 -2.5551767e-05 -1.2437844e-05 -2.4727195e-05 -3.9490261e-05 -1967.4378 0 1315155 -1967.4378 -1967.4378 7.2952123e-07 7.6777676e-07 7.542053e-07 6.6658163e-07 -1967.4378 0 Loop time of 2.18517 on 1 procs for 661 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 = -1967.43457232 -1967.43783604 -1967.43783604 Force two-norm initial, final = 3.25676 1.52154e-09 Force max component initial, final = 3.02206 6.66775e-10 Final line search alpha, max atom move = 1 6.66775e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6641 | 1.6641 | 1.6641 | 0.0 | 76.15 Neigh | 0.25113 | 0.25113 | 0.25113 | 0.0 | 11.49 Comm | 0.09791 | 0.09791 | 0.09791 | 0.0 | 4.48 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.03 Other | | 0.1712 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 1315155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315155 -1967.7935 -1967.7935 -2007.5008 1167.4766 -1155.1815 -6034.7975 -1967.7935 0 1315200 -1967.8034 -1967.8034 70.595282 79.13797 2.4869365 130.16094 -1967.8034 0 1315300 -1967.8041 -1967.8041 -16.237845 13.714451 -33.582426 -28.845559 -1967.8041 0 1315400 -1967.8041 -1967.8041 0.46484904 7.8515843 -8.5311541 2.0741169 -1967.8041 0 1315500 -1967.8041 -1967.8041 -1.6008581 -0.23680146 -1.6001258 -2.965647 -1967.8041 0 1315600 -1967.8041 -1967.8041 -0.1465288 -0.32543625 -0.099855284 -0.014294863 -1967.8041 0 1315700 -1967.8041 -1967.8041 -0.030375794 0.036362208 -0.067544825 -0.059944764 -1967.8041 0 1315800 -1967.8041 -1967.8041 -0.0009718778 0.0011480516 0.0008540846 -0.0049177696 -1967.8041 0 1315900 -1967.8041 -1967.8041 1.7856081e-05 -2.0500646e-05 4.9531856e-05 2.4537033e-05 -1967.8041 0 1316000 -1967.8041 -1967.8041 -1.3974678e-07 -4.4847211e-07 1.0220204e-07 -7.2970282e-08 -1967.8041 0 1316100 -1967.8041 -1967.8041 -5.0135549e-08 -5.3539789e-08 -5.5058788e-08 -4.1808071e-08 -1967.8041 0 1316135 -1967.8041 -1967.8041 3.5275514e-08 5.1955211e-08 1.0399873e-08 4.3471457e-08 -1967.8041 0 Loop time of 3.28329 on 1 procs for 980 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 = -1967.7935276 -1967.80405964 -1967.80405964 Force two-norm initial, final = 5.67883 6.48597e-11 Force max component initial, final = 5.24098 4.51135e-11 Final line search alpha, max atom move = 1 4.51135e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5042 | 2.5042 | 2.5042 | 0.0 | 76.27 Neigh | 0.30588 | 0.30588 | 0.30588 | 0.0 | 9.32 Comm | 0.11012 | 0.11012 | 0.11012 | 0.0 | 3.35 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.03 Other | | 0.3617 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1316135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316135 -1968.3081 -1968.3081 -2990.0179 1522.6602 -1841.0544 -8651.6596 -1968.3081 0 1316200 -1968.329 -1968.329 -90.468356 -133.16198 -144.48596 6.2428737 -1968.329 0 1316300 -1968.3298 -1968.3298 -53.07404 -111.39421 -4.0189058 -43.809 -1968.3298 0 1316400 -1968.3298 -1968.3298 -17.241018 -31.405259 -9.1024275 -11.215366 -1968.3298 0 1316500 -1968.3298 -1968.3298 -0.49413121 -0.2600997 -0.71071514 -0.51157879 -1968.3298 0 1316600 -1968.3298 -1968.3298 -0.070130254 0.25747494 0.39991702 -0.86778271 -1968.3298 0 1316700 -1968.3298 -1968.3298 -0.024972501 -0.028714748 -0.016935704 -0.029267051 -1968.3298 0 1316800 -1968.3298 -1968.3298 0.0038866262 0.0045346826 0.0013347536 0.0057904426 -1968.3298 0 1316900 -1968.3298 -1968.3298 3.3924028e-05 2.299104e-05 2.0015228e-05 5.8765818e-05 -1968.3298 0 1317000 -1968.3298 -1968.3298 -2.7256909e-08 -2.6874721e-08 -1.2063262e-08 -4.2832743e-08 -1968.3298 0 1317010 -1968.3298 -1968.3298 -7.0048367e-08 -1.0761919e-07 -1.3484853e-07 3.2322624e-08 -1968.3298 0 Loop time of 3.03043 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 = -1968.30808778 -1968.32977504 -1968.32977504 Force two-norm initial, final = 8.14123 1.54983e-10 Force max component initial, final = 7.51258 1.17073e-10 Final line search alpha, max atom move = 1 1.17073e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2651 | 2.2651 | 2.2651 | 0.0 | 74.74 Neigh | 0.43042 | 0.43042 | 0.43042 | 0.0 | 14.20 Comm | 0.11798 | 0.11798 | 0.11798 | 0.0 | 3.89 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.03 Other | | 0.2158 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1317010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317010 -1968.965 -1968.965 -3765.2878 1983.7186 -2431.3566 -10848.225 -1968.965 0 1317100 -1968.9992 -1968.9992 336.09059 155.35544 537.07615 315.84019 -1968.9992 0 1317200 -1968.9997 -1968.9997 3.1160163 -3.4469599 -22.805266 35.600275 -1968.9997 0 1317300 -1968.9997 -1968.9997 4.4393324 3.7962647 7.0559477 2.4657847 -1968.9997 0 1317400 -1968.9997 -1968.9997 -7.0665804 3.093901 -11.781192 -12.51245 -1968.9997 0 1317500 -1968.9997 -1968.9997 -0.95039659 -1.3762782 -0.66472603 -0.81018553 -1968.9997 0 1317600 -1968.9997 -1968.9997 0.023004478 -0.028360564 0.029770051 0.067603946 -1968.9997 0 1317700 -1968.9997 -1968.9997 -7.8607424e-05 -8.1103752e-05 0.00027981109 -0.00043452961 -1968.9997 0 1317800 -1968.9997 -1968.9997 7.1704386e-08 -1.5171716e-08 1.3904611e-07 9.1238762e-08 -1968.9997 0 1317868 -1968.9997 -1968.9997 -3.0473966e-09 -3.8908039e-08 6.1216332e-08 -3.1450483e-08 -1968.9997 0 Loop time of 2.89204 on 1 procs for 858 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 = -1968.96496881 -1968.99968889 -1968.99968889 Force two-norm initial, final = 10.2415 9.54211e-11 Force max component initial, final = 9.41801 5.31342e-11 Final line search alpha, max atom move = 1 5.31342e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0814 | 2.0814 | 2.0814 | 0.0 | 71.97 Neigh | 0.39564 | 0.39564 | 0.39564 | 0.0 | 13.68 Comm | 0.14024 | 0.14024 | 0.14024 | 0.0 | 4.85 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.013139 | 0.013139 | 0.013139 | 0.0 | 0.45 Other | | 0.2615 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 168 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 : 1317868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317868 -1969.7376 -1969.7376 -4315.5327 2355.728 -2963.961 -12338.365 -1969.7376 0 1317900 -1969.7806 -1969.7806 -230.30049 -185.98374 -155.30394 -349.6138 -1969.7806 0 1318000 -1969.7845 -1969.7845 -9.5992271 13.66037 -26.297607 -16.160444 -1969.7845 0 1318100 -1969.7846 -1969.7846 15.690894 29.659431 2.6261747 14.787077 -1969.7846 0 1318200 -1969.7846 -1969.7846 7.601374 0.27966191 4.6451377 17.879322 -1969.7846 0 1318300 -1969.7846 -1969.7846 1.8596068 1.8678483 -1.8966467 5.6076189 -1969.7846 0 1318400 -1969.7846 -1969.7846 0.087542954 0.087950943 -0.050668705 0.22534662 -1969.7846 0 1318409 -1969.7846 -1969.7846 -0.34760934 -0.048172986 -1.1744065 0.17975144 -1969.7846 0 Loop time of 1.96384 on 1 procs for 541 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 = -1969.73763253 -1969.78458758 -1969.78458758 Force two-norm initial, final = 11.7147 0.00103731 Force max component initial, final = 10.709 0.00101907 Final line search alpha, max atom move = 1 0.00101907 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.366 | 1.366 | 1.366 | 0.0 | 69.56 Neigh | 0.33021 | 0.33021 | 0.33021 | 0.0 | 16.81 Comm | 0.062343 | 0.062343 | 0.062343 | 0.0 | 3.17 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.03 Other | | 0.2046 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1318409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318409 -1970.5756 -1970.5756 -4575.0729 2863.826 -3418.7265 -13170.318 -1970.5756 0 1318500 -1970.6286 -1970.6286 -9.3298974 0.35838738 17.615408 -45.963487 -1970.6286 0 1318600 -1970.6292 -1970.6292 74.733407 133.11385 19.583131 71.503235 -1970.6292 0 1318700 -1970.6292 -1970.6292 12.696112 -9.6617809 41.494982 6.2551362 -1970.6292 0 1318800 -1970.6292 -1970.6292 -2.3011874 -6.0684107 -1.0263721 0.19122061 -1970.6292 0 1318900 -1970.6292 -1970.6292 2.7312752 2.4717489 4.204356 1.5177207 -1970.6292 0 1319000 -1970.6292 -1970.6292 -0.078317836 0.045829833 -0.021833567 -0.25894977 -1970.6292 0 1319100 -1970.6292 -1970.6292 -0.012758784 -0.038568782 -0.047454278 0.047746709 -1970.6292 0 1319161 -1970.6292 -1970.6292 0.009305663 0.007437196 0.008883638 0.011596155 -1970.6292 0 Loop time of 2.68189 on 1 procs for 752 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 = -1970.5756441 -1970.62923876 -1970.62923876 Force two-norm initial, final = 12.6077 1.4251e-05 Force max component initial, final = 11.4277 1.00624e-05 Final line search alpha, max atom move = 1 1.00624e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9359 | 1.9359 | 1.9359 | 0.0 | 72.18 Neigh | 0.37419 | 0.37419 | 0.37419 | 0.0 | 13.95 Comm | 0.12366 | 0.12366 | 0.12366 | 0.0 | 4.61 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.03 Other | | 0.2472 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 Neighbor list builds = 206 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 : 1319161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319161 -1971.3879 -1971.3879 -4243.0209 3362.706 -3779.0043 -12312.764 -1971.3879 0 1319200 -1971.433 -1971.433 -246.15336 -184.09735 -183.17075 -371.19199 -1971.433 0 1319300 -1971.4366 -1971.4366 -153.8147 -175.91468 -73.58695 -211.94246 -1971.4366 0 1319400 -1971.4367 -1971.4367 -18.614177 -59.587582 -13.17593 16.920981 -1971.4367 0 1319500 -1971.4367 -1971.4367 -0.48617704 -0.23808005 0.21027173 -1.4307228 -1971.4367 0 1319600 -1971.4367 -1971.4367 -0.28259754 -0.18568052 -0.19412763 -0.46798447 -1971.4367 0 1319700 -1971.4367 -1971.4367 0.093668208 -0.031340699 0.11216158 0.20018375 -1971.4367 0 1319800 -1971.4367 -1971.4367 0.0023949513 0.011841268 -0.010821111 0.0061646959 -1971.4367 0 1319900 -1971.4367 -1971.4367 2.389762e-06 0.00014455079 -0.00014537922 7.9977178e-06 -1971.4367 0 1319988 -1971.4367 -1971.4367 -3.8629747e-08 -4.8288774e-08 -4.3986877e-08 -2.361359e-08 -1971.4367 0 Loop time of 2.83157 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 = -1971.38794085 -1971.43669933 -1971.43669933 Force two-norm initial, final = 12.0651 8.84754e-11 Force max component initial, final = 10.6803 4.18675e-11 Final line search alpha, max atom move = 1 4.18675e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0234 | 2.0234 | 2.0234 | 0.0 | 71.46 Neigh | 0.37106 | 0.37106 | 0.37106 | 0.0 | 13.10 Comm | 0.14823 | 0.14823 | 0.14823 | 0.0 | 5.24 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.03 Other | | 0.2878 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1319988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319988 -1972.0344 -1972.0344 -3381.4864 3636.7812 -4006.3756 -9774.8648 -1972.0344 0 1320000 -1972.059 -1972.059 -207.52172 -667.88744 243.64497 -198.32268 -1972.059 0 1320100 -1972.0646 -1972.0646 -195.17548 -249.69312 -193.72521 -142.1081 -1972.0646 0 1320200 -1972.0647 -1972.0647 18.969754 25.009308 21.371743 10.528211 -1972.0647 0 1320300 -1972.0647 -1972.0647 -1.1300598 -0.56954168 -2.3702501 -0.45038758 -1972.0647 0 1320400 -1972.0647 -1972.0647 0.43368623 0.78186215 -1.433441 1.9526376 -1972.0647 0 1320500 -1972.0647 -1972.0647 -0.037419188 -0.1016422 -0.24538078 0.23476541 -1972.0647 0 1320600 -1972.0647 -1972.0647 -0.011003556 -0.039892176 -0.049022078 0.055903585 -1972.0647 0 1320700 -1972.0647 -1972.0647 -3.6428004e-05 0.00018545873 0.00012201696 -0.0004167597 -1972.0647 0 1320800 -1972.0647 -1972.0647 -1.8031585e-06 -6.9275128e-06 8.7294058e-06 -7.2113685e-06 -1972.0647 0 1320892 -1972.0647 -1972.0647 -1.0446423e-08 -2.2399585e-07 1.1206165e-08 1.8145042e-07 -1972.0647 0 Loop time of 2.95741 on 1 procs for 904 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 = -1972.0344432 -1972.06469548 -1972.06469548 Force two-norm initial, final = 10.0749 3.21033e-10 Force max component initial, final = 8.47656 1.94164e-10 Final line search alpha, max atom move = 1 1.94164e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2108 | 2.2108 | 2.2108 | 0.0 | 74.75 Neigh | 0.32175 | 0.32175 | 0.32175 | 0.0 | 10.88 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 4.32 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.03 Other | | 0.2958 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1320892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320892 -1972.3328 -1972.3328 -1461.6521 3912.8296 -3850.7725 -4447.0132 -1972.3328 0 1320900 -1972.3376 -1972.3376 173.09822 291.44087 291.70418 -63.850401 -1972.3376 0 1321000 -1972.3395 -1972.3395 -20.330316 -78.997533 -27.326502 45.333086 -1972.3395 0 1321100 -1972.3395 -1972.3395 12.846973 -8.4041149 4.144829 42.800205 -1972.3395 0 1321200 -1972.3395 -1972.3395 -0.34532786 -0.41017847 -0.37170892 -0.25409618 -1972.3395 0 1321300 -1972.3395 -1972.3395 -2.0074522 -3.3025014 0.042985054 -2.7628402 -1972.3395 0 1321400 -1972.3395 -1972.3395 0.0098762341 -0.22681959 0.19152722 0.064921071 -1972.3395 0 1321500 -1972.3395 -1972.3395 -0.0097708166 0.033843795 -0.06477897 0.0016227254 -1972.3395 0 1321600 -1972.3395 -1972.3395 0.00019745302 0.0026545481 -0.0031444972 0.0010823081 -1972.3395 0 1321700 -1972.3395 -1972.3395 -1.4085386e-06 7.2783103e-06 3.3265651e-06 -1.4830491e-05 -1972.3395 0 1321800 -1972.3395 -1972.3395 -1.1575122e-07 4.1202953e-08 -1.6300641e-07 -2.254502e-07 -1972.3395 0 1321838 -1972.3395 -1972.3395 1.0547135e-07 5.7254119e-08 1.6303553e-07 9.6124416e-08 -1972.3395 0 Loop time of 3.01219 on 1 procs for 946 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 = -1972.33279417 -1972.33946765 -1972.33946765 Force two-norm initial, final = 6.2549 1.81249e-10 Force max component initial, final = 3.85555 1.41361e-10 Final line search alpha, max atom move = 1 1.41361e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3153 | 2.3153 | 2.3153 | 0.0 | 76.87 Neigh | 0.22419 | 0.22419 | 0.22419 | 0.0 | 7.44 Comm | 0.10444 | 0.10444 | 0.10444 | 0.0 | 3.47 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.03 Other | | 0.367 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321838 -1972.1173 -1972.1173 1312.0437 3878.8728 -3313.1101 3370.3685 -1972.1173 0 1321900 -1972.1209 -1972.1209 -17.956716 -9.5133847 -25.000207 -19.356555 -1972.1209 0 1322000 -1972.121 -1972.121 -5.7399807 -18.592274 -1.5118978 2.88423 -1972.121 0 1322100 -1972.121 -1972.121 6.9581559 10.975949 4.2088143 5.6897047 -1972.121 0 1322200 -1972.121 -1972.121 3.3263187 2.2731583 3.6078943 4.0979036 -1972.121 0 1322300 -1972.121 -1972.121 -0.06062846 -0.1125581 -0.056763435 -0.012563847 -1972.121 0 1322400 -1972.121 -1972.121 0.089846575 0.042492948 0.16446052 0.062586255 -1972.121 0 1322430 -1972.121 -1972.121 0.018749852 0.069005576 -0.0071625963 -0.0055934227 -1972.121 0 Loop time of 1.91357 on 1 procs for 592 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.11729917 -1972.12100474 -1972.12100474 Force two-norm initial, final = 5.38681 6.20954e-05 Force max component initial, final = 3.36268 5.98189e-05 Final line search alpha, max atom move = 1 5.98189e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4487 | 1.4487 | 1.4487 | 0.0 | 75.71 Neigh | 0.17821 | 0.17821 | 0.17821 | 0.0 | 9.31 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 5.62 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.03 Other | | 0.1784 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 1322430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322430 -1971.3413 -1971.3413 4447.8212 3439.0751 -2454.5414 12358.93 -1971.3413 0 1322500 -1971.3828 -1971.3828 -991.31747 -1545.0203 -530.74623 -898.18586 -1971.3828 0 1322600 -1971.3835 -1971.3835 61.644428 147.27147 -30.400783 68.0626 -1971.3835 0 1322700 -1971.3835 -1971.3835 7.1758039 1.1687308 1.5967161 18.761965 -1971.3835 0 1322800 -1971.3835 -1971.3835 -0.67720214 -1.1482663 1.093699 -1.9770391 -1971.3835 0 1322900 -1971.3835 -1971.3835 0.18166566 0.18835448 0.33308838 0.023554115 -1971.3835 0 1323000 -1971.3835 -1971.3835 -0.057428926 0.15537926 0.09899391 -0.42665995 -1971.3835 0 1323068 -1971.3835 -1971.3835 0.0086895173 0.03435233 0.0064026323 -0.014686411 -1971.3835 0 Loop time of 2.35476 on 1 procs for 638 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 = -1971.34125781 -1971.38351604 -1971.38351604 Force two-norm initial, final = 11.8581 4.39683e-05 Force max component initial, final = 10.715 2.97894e-05 Final line search alpha, max atom move = 1 2.97894e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 62.48 Neigh | 0.56113 | 0.56113 | 0.56113 | 0.0 | 23.83 Comm | 0.074387 | 0.074387 | 0.074387 | 0.0 | 3.16 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.03 Other | | 0.2472 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1323068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323068 -1970.1295 -1970.1295 7210.511 2702.1805 -1472.524 20401.876 -1970.1295 0 1323100 -1970.2293 -1970.2293 213.74383 429.677 -70.072766 281.62727 -1970.2293 0 1323200 -1970.2372 -1970.2372 -322.47583 -289.28103 -630.84481 -47.301639 -1970.2372 0 1323300 -1970.2373 -1970.2373 7.2992788 -66.747382 54.760367 33.884852 -1970.2373 0 1323400 -1970.2373 -1970.2373 -0.0042098797 -1.1350881 2.9860264 -1.8635679 -1970.2373 0 1323500 -1970.2373 -1970.2373 1.1189336 -3.0633168 0.58992512 5.8301923 -1970.2373 0 1323600 -1970.2373 -1970.2373 0.12677605 -0.10122179 -0.078431208 0.55998114 -1970.2373 0 1323700 -1970.2373 -1970.2373 -0.011049547 -0.0090184838 0.011208955 -0.035339113 -1970.2373 0 1323790 -1970.2373 -1970.2373 0.00099451567 0.013122999 -0.014920426 0.0047809739 -1970.2373 0 Loop time of 2.60891 on 1 procs for 722 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 = -1970.12954076 -1970.23733153 -1970.23733153 Force two-norm initial, final = 18.7929 1.79116e-05 Force max component initial, final = 17.6925 1.29447e-05 Final line search alpha, max atom move = 1 1.29447e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.902 | 1.902 | 1.902 | 0.0 | 72.91 Neigh | 0.43144 | 0.43144 | 0.43144 | 0.0 | 16.54 Comm | 0.079812 | 0.079812 | 0.079812 | 0.0 | 3.06 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.03 Other | | 0.1946 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1323790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323790 -1968.7001 -1968.7001 8814.7854 1515.82 -783.21446 25711.751 -1968.7001 0 1323800 -1968.8309 -1968.8309 1076.7707 -2844.0803 2639.3078 3435.0845 -1968.8309 0 1323900 -1968.8605 -1968.8605 -71.67491 -143.48289 -96.023676 24.481837 -1968.8605 0 1324000 -1968.8624 -1968.8624 -16.352861 -29.050151 4.2329767 -24.241408 -1968.8624 0 1324100 -1968.8624 -1968.8624 -2.95425 -21.185269 12.596812 -0.2742935 -1968.8624 0 1324200 -1968.8624 -1968.8624 1.3586354 -5.1546709 3.9769558 5.2536211 -1968.8624 0 1324300 -1968.8624 -1968.8624 -0.14229535 -0.17862546 0.001668031 -0.24992861 -1968.8624 0 1324400 -1968.8624 -1968.8624 -0.054762802 -0.079802386 -0.089287155 0.0048011328 -1968.8624 0 1324500 -1968.8624 -1968.8624 -0.29956587 -0.039758636 -0.37016481 -0.48877415 -1968.8624 0 1324600 -1968.8624 -1968.8624 -0.0019162535 0.00071840392 0.0028472494 -0.0093144138 -1968.8624 0 1324700 -1968.8624 -1968.8624 -1.1862351e-05 -9.2959792e-06 -6.2949006e-06 -1.9996172e-05 -1968.8624 0 1324767 -1968.8624 -1968.8624 -1.061561e-07 -1.9842416e-07 -7.3933378e-10 -1.1930479e-07 -1968.8624 0 Loop time of 3.34379 on 1 procs for 977 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.70011473 -1968.86239217 -1968.86239217 Force two-norm initial, final = 23.4674 2.05176e-10 Force max component initial, final = 22.3062 1.72248e-10 Final line search alpha, max atom move = 1 1.72248e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5308 | 2.5308 | 2.5308 | 0.0 | 75.69 Neigh | 0.45254 | 0.45254 | 0.45254 | 0.0 | 13.53 Comm | 0.13633 | 0.13633 | 0.13633 | 0.0 | 4.08 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.03 Other | | 0.2229 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 203 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 : 1324767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324767 -1967.2414 -1967.2414 9346.5225 451.09694 -137.77937 27726.25 -1967.2414 0 1324800 -1967.4128 -1967.4128 441.15728 1042.8635 1274.8098 -994.20146 -1967.4128 0 1324900 -1967.4252 -1967.4252 -19.847718 -152.69551 525.35359 -432.20124 -1967.4252 0 1325000 -1967.4254 -1967.4254 15.007091 4.8604914 26.25163 13.909152 -1967.4254 0 1325100 -1967.4254 -1967.4254 -7.669665 -0.8649726 -15.630998 -6.5130245 -1967.4254 0 1325200 -1967.4254 -1967.4254 0.57614341 1.1495475 1.6084731 -1.0295904 -1967.4254 0 1325300 -1967.4254 -1967.4254 0.07041517 0.034659627 -0.25111018 0.42769606 -1967.4254 0 1325357 -1967.4254 -1967.4254 -0.036818447 0.20798529 -0.32036099 0.0019203607 -1967.4254 0 Loop time of 2.19975 on 1 procs for 590 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 = -1967.24139408 -1967.42542017 -1967.42542017 Force two-norm initial, final = 25.2505 0.000340091 Force max component initial, final = 24.066 0.000278209 Final line search alpha, max atom move = 1 0.000278209 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5255 | 1.5255 | 1.5255 | 0.0 | 69.35 Neigh | 0.43255 | 0.43255 | 0.43255 | 0.0 | 19.66 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 4.77 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.03 Other | | 0.1359 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 206 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 : 1325357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325357 -1965.8662 -1965.8662 9116.797 -313.79244 193.69658 27470.487 -1965.8662 0 1325400 -1966.0369 -1966.0369 674.66327 778.21721 -314.83302 1560.6056 -1966.0369 0 1325500 -1966.0429 -1966.0429 5.2323574 121.17808 -124.23037 18.74936 -1966.0429 0 1325600 -1966.0432 -1966.0432 -1.1400279 -39.387549 32.296814 3.6706515 -1966.0432 0 1325700 -1966.0432 -1966.0432 4.764233 -7.809285 0.84905246 21.252931 -1966.0432 0 1325800 -1966.0432 -1966.0432 -2.8145182 -8.2711474 -1.2862225 1.1138152 -1966.0432 0 1325900 -1966.0432 -1966.0432 -0.55221992 0.015565598 -1.6576964 -0.014528955 -1966.0432 0 1326000 -1966.0432 -1966.0432 -0.010644955 -0.0044590877 -0.007931242 -0.019544534 -1966.0432 0 1326041 -1966.0432 -1966.0432 0.017800285 0.027810788 -0.03039587 0.055985938 -1966.0432 0 Loop time of 2.52413 on 1 procs for 684 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 = -1965.86618353 -1966.04319465 -1966.04319465 Force two-norm initial, final = 24.9948 6.36394e-05 Force max component initial, final = 23.8572 4.86193e-05 Final line search alpha, max atom move = 1 4.86193e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.707 | 1.707 | 1.707 | 0.0 | 67.63 Neigh | 0.47471 | 0.47471 | 0.47471 | 0.0 | 18.81 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 4.21 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.03 Other | | 0.2351 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1326041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326041 -1964.6278 -1964.6278 8415.3523 -853.83567 370.70341 25729.189 -1964.6278 0 1326100 -1964.7768 -1964.7768 -213.09628 -345.1777 -246.51141 -47.599736 -1964.7768 0 1326200 -1964.7811 -1964.7811 -2.8405404 -10.852468 -12.058832 14.389679 -1964.7811 0 1326300 -1964.7812 -1964.7812 -24.366887 -51.010103 -57.618181 35.527623 -1964.7812 0 1326400 -1964.7812 -1964.7812 -7.6790245 5.4912472 -42.357738 13.829417 -1964.7812 0 1326500 -1964.7812 -1964.7812 -0.3647471 0.18881444 -0.68664097 -0.59641477 -1964.7812 0 1326600 -1964.7812 -1964.7812 -1.2489393 -0.75764233 -2.4135052 -0.57567023 -1964.7812 0 1326700 -1964.7812 -1964.7812 -0.25720038 -0.18311202 -0.19904766 -0.38944145 -1964.7812 0 1326800 -1964.7812 -1964.7812 0.019525544 0.15261607 0.074970864 -0.1690103 -1964.7812 0 1326900 -1964.7812 -1964.7812 -0.007671428 -0.048971337 0.050172828 -0.024215775 -1964.7812 0 1327000 -1964.7812 -1964.7812 -0.00019088655 0.0025390183 -0.0016562181 -0.0014554598 -1964.7812 0 1327100 -1964.7812 -1964.7812 2.4385586e-05 1.5026581e-05 0.00014579958 -8.76694e-05 -1964.7812 0 1327200 -1964.7812 -1964.7812 -7.6338579e-08 -1.50327e-07 -1.3547083e-07 5.6782096e-08 -1964.7812 0 1327235 -1964.7812 -1964.7812 2.3672217e-07 2.410459e-07 -5.8603289e-08 5.277239e-07 -1964.7812 0 Loop time of 3.33766 on 1 procs for 1194 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 = -1964.6277565 -1964.78116995 -1964.78116995 Force two-norm initial, final = 23.3967 5.09246e-10 Force max component initial, final = 22.3574 4.5855e-10 Final line search alpha, max atom move = 1 4.5855e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5255 | 2.5255 | 2.5255 | 0.0 | 75.67 Neigh | 0.43035 | 0.43035 | 0.43035 | 0.0 | 12.89 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 3.02 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.01 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.04 Other | | 0.2794 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 225 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 : 1327235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327235 -1965.1209 -1965.1209 -2012.4223 -469.5661 663.80749 -6231.5082 -1965.1209 0 1327300 -1965.1316 -1965.1316 30.073109 208.36095 32.882771 -151.0244 -1965.1316 0 1327400 -1965.1318 -1965.1318 0.3795121 6.2560137 0.26066925 -5.3781467 -1965.1318 0 1327500 -1965.1318 -1965.1318 0.90472902 4.5928027 -9.9608947 8.082279 -1965.1318 0 1327600 -1965.1318 -1965.1318 0.92088478 1.1934763 0.17228587 1.3968922 -1965.1318 0 1327700 -1965.1318 -1965.1318 1.2295109 2.0111348 1.2954537 0.38194427 -1965.1318 0 1327800 -1965.1318 -1965.1318 0.26263849 -0.29050678 0.96560955 0.11281271 -1965.1318 0 1327900 -1965.1318 -1965.1318 0.02187874 0.13440445 -0.16642301 0.097654785 -1965.1318 0 1328000 -1965.1318 -1965.1318 0.015839507 0.060170652 0.0079189227 -0.020571054 -1965.1318 0 1328100 -1965.1318 -1965.1318 0.026600917 0.025597168 0.025318917 0.028886667 -1965.1318 0 1328200 -1965.1318 -1965.1318 0.00051423978 0.00057590181 0.00055783932 0.00040897822 -1965.1318 0 1328300 -1965.1318 -1965.1318 8.2489723e-08 -1.0104908e-07 5.1591746e-07 -1.6739921e-07 -1965.1318 0 1328337 -1965.1318 -1965.1318 -4.2309859e-08 -2.1241294e-08 -3.907432e-08 -6.6613963e-08 -1965.1318 0 Loop time of 2.3458 on 1 procs for 1102 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 = -1965.12087431 -1965.13184906 -1965.13184906 Force two-norm initial, final = 5.71103 1.80264e-10 Force max component initial, final = 5.41781 5.79161e-11 Final line search alpha, max atom move = 1 5.79161e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.838 | 1.838 | 1.838 | 0.0 | 78.35 Neigh | 0.20284 | 0.20284 | 0.20284 | 0.0 | 8.65 Comm | 0.076015 | 0.076015 | 0.076015 | 0.0 | 3.24 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.05 Other | | 0.2274 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1328337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328337 -1963.9036 -1963.9036 7465.2021 -1112.2697 568.8498 22939.026 -1963.9036 0 1328400 -1964.0213 -1964.0213 377.02106 -49.522065 800.79768 379.78756 -1964.0213 0 1328500 -1964.0246 -1964.0246 -1.4319526 -45.455506 -19.720623 60.880272 -1964.0246 0 1328600 -1964.0247 -1964.0247 -0.69925319 36.068804 -12.960299 -25.206264 -1964.0247 0 1328700 -1964.0247 -1964.0247 -0.02959968 -0.7781553 2.4490548 -1.7596985 -1964.0247 0 1328800 -1964.0247 -1964.0247 -1.3232513 -1.7223074 -2.6073627 0.35991634 -1964.0247 0 1328900 -1964.0247 -1964.0247 0.031265826 -0.033183239 0.049060628 0.07792009 -1964.0247 0 1329000 -1964.0247 -1964.0247 -0.0079179304 0.0052433184 -0.0043124031 -0.024684706 -1964.0247 0 1329100 -1964.0247 -1964.0247 1.24951e-06 -4.2968304e-07 2.9750124e-06 1.2032008e-06 -1964.0247 0 1329163 -1964.0247 -1964.0247 -1.5025811e-07 -7.2168225e-07 2.0654239e-07 6.4365522e-08 -1964.0247 0 Loop time of 3.2397 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 = -1963.90364974 -1964.02467773 -1964.02467773 Force two-norm initial, final = 20.8535 6.60644e-10 Force max component initial, final = 19.9406 6.27703e-10 Final line search alpha, max atom move = 1 6.27703e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3053 | 2.3053 | 2.3053 | 0.0 | 71.16 Neigh | 0.46299 | 0.46299 | 0.46299 | 0.0 | 14.29 Comm | 0.13756 | 0.13756 | 0.13756 | 0.0 | 4.25 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.03 Other | | 0.3327 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1329163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329163 -1962.9864 -1962.9864 6267.5604 -1382.5568 555.55554 19629.683 -1962.9864 0 1329200 -1963.0729 -1963.0729 -1742.167 -290.65376 -1081.9442 -3853.9032 -1963.0729 0 1329300 -1963.0769 -1963.0769 -61.154898 -27.003828 -183.63341 27.172544 -1963.0769 0 1329400 -1963.077 -1963.077 2.6646895 19.135723 -31.37758 20.235926 -1963.077 0 1329500 -1963.077 -1963.077 -1.9492508 -3.9004934 -9.7889154 7.8416564 -1963.077 0 1329600 -1963.077 -1963.077 1.6816256 5.3390937 -3.5957643 3.3015476 -1963.077 0 1329700 -1963.077 -1963.077 2.4499985 2.0086042 2.6540346 2.6873568 -1963.077 0 1329800 -1963.077 -1963.077 -0.072528429 0.0018545525 -0.12777883 -0.091661011 -1963.077 0 1329900 -1963.077 -1963.077 -0.0025937228 -0.0026666404 -0.0017784558 -0.003336072 -1963.077 0 1330000 -1963.077 -1963.077 -7.7842384e-07 -6.5921781e-07 -8.6842734e-07 -8.0762636e-07 -1963.077 0 1330100 -1963.077 -1963.077 -4.1209064e-08 7.5868871e-08 -2.6733757e-08 -1.727623e-07 -1963.077 0 1330121 -1963.077 -1963.077 8.9356483e-08 1.523198e-09 3.3012883e-07 -6.3582577e-08 -1963.077 0 Loop time of 3.35917 on 1 procs for 958 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 = -1962.98636784 -1963.07696997 -1963.07696997 Force two-norm initial, final = 17.8753 2.95406e-10 Force max component initial, final = 17.0723 2.87228e-10 Final line search alpha, max atom move = 1 2.87228e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3886 | 2.3886 | 2.3886 | 0.0 | 71.11 Neigh | 0.52675 | 0.52675 | 0.52675 | 0.0 | 15.68 Comm | 0.13754 | 0.13754 | 0.13754 | 0.0 | 4.09 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.03 Other | | 0.3049 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 231 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 : 1330121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330121 -1962.2262 -1962.2262 5137.0862 -1363.6996 414.32828 16360.63 -1962.2262 0 1330200 -1962.2897 -1962.2897 296.52525 -42.41182 304.89618 627.09139 -1962.2897 0 1330300 -1962.29 -1962.29 -17.627082 53.192828 -66.51816 -39.555913 -1962.29 0 1330400 -1962.2901 -1962.2901 5.0488362 8.4416881 -0.76567948 7.4705001 -1962.2901 0 1330500 -1962.2901 -1962.2901 0.64834845 1.3392585 1.7329595 -1.1271727 -1962.2901 0 1330600 -1962.2901 -1962.2901 0.9884711 -0.48079574 5.4789348 -2.0327257 -1962.2901 0 1330700 -1962.2901 -1962.2901 -0.52758123 -1.1347499 1.1422909 -1.5902848 -1962.2901 0 1330800 -1962.2901 -1962.2901 0.1295067 -0.17269741 0.48352886 0.07768865 -1962.2901 0 1330900 -1962.2901 -1962.2901 -0.006775111 -0.054251943 -0.26545845 0.29938506 -1962.2901 0 1331000 -1962.2901 -1962.2901 0.00020783148 0.00037558255 -0.00023891032 0.00048682223 -1962.2901 0 1331100 -1962.2901 -1962.2901 1.5532369e-06 -2.9816899e-05 4.7867859e-08 3.4428742e-05 -1962.2901 0 1331200 -1962.2901 -1962.2901 4.1164918e-07 5.6826489e-07 9.5725507e-07 -2.9057242e-07 -1962.2901 0 1331300 -1962.2901 -1962.2901 -3.0992397e-08 4.5964749e-08 -1.3718033e-07 -1.7616115e-09 -1962.2901 0 1331347 -1962.2901 -1962.2901 1.2531398e-08 9.9619997e-08 -9.6429824e-08 3.4404023e-08 -1962.2901 0 Loop time of 3.42871 on 1 procs for 1226 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 = -1962.22618572 -1962.29006516 -1962.29006516 Force two-norm initial, final = 14.9074 1.27348e-10 Force max component initial, final = 14.2352 8.67137e-11 Final line search alpha, max atom move = 1 8.67137e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4681 | 2.4681 | 2.4681 | 0.0 | 71.98 Neigh | 0.49325 | 0.49325 | 0.49325 | 0.0 | 14.39 Comm | 0.09759 | 0.09759 | 0.09759 | 0.0 | 2.85 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.04 Other | | 0.3681 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1331347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331347 -1961.6198 -1961.6198 4093.7514 -1196.699 373.39259 13104.561 -1961.6198 0 1331400 -1961.66 -1961.66 -82.550428 -594.79686 -379.1479 726.29348 -1961.66 0 1331500 -1961.6612 -1961.6612 -46.171893 -78.700314 -89.774929 29.959566 -1961.6612 0 1331600 -1961.6612 -1961.6612 -6.0200549 -13.859972 1.1522029 -5.3523955 -1961.6612 0 1331700 -1961.6612 -1961.6612 3.7981359 5.4863455 2.4804755 3.4275867 -1961.6612 0 1331800 -1961.6612 -1961.6612 -0.57425979 -0.6783207 -0.6257056 -0.41875307 -1961.6612 0 1331897 -1961.6612 -1961.6612 -0.001549803 0.0084344698 0.0015175796 -0.014601459 -1961.6612 0 Loop time of 1.73702 on 1 procs for 550 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 = -1961.61979413 -1961.66124006 -1961.66124006 Force two-norm initial, final = 11.9463 1.64391e-05 Force max component initial, final = 11.4063 1.27092e-05 Final line search alpha, max atom move = 1 1.27092e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 69.57 Neigh | 0.28006 | 0.28006 | 0.28006 | 0.0 | 16.12 Comm | 0.086482 | 0.086482 | 0.086482 | 0.0 | 4.98 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.04 Other | | 0.1612 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 172 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 : 1331897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331897 -1961.1611 -1961.1611 3123.791 -922.56633 328.56599 9965.3735 -1961.1611 0 1331900 -1961.1647 -1961.1647 3693.1772 1150.1022 340.05304 9589.3763 -1961.1647 0 1332000 -1961.1852 -1961.1852 391.88494 325.34338 442.66485 407.64658 -1961.1852 0 1332100 -1961.1852 -1961.1852 -10.17876 -5.1108931 -39.643503 14.218115 -1961.1852 0 1332200 -1961.1852 -1961.1852 4.105947 5.9246271 9.1299984 -2.7367844 -1961.1852 0 1332300 -1961.1852 -1961.1852 -4.1400181 -4.8584545 -1.4430646 -6.1185353 -1961.1852 0 1332400 -1961.1852 -1961.1852 -0.012949178 0.0016332113 -0.081243672 0.040762928 -1961.1852 0 1332500 -1961.1852 -1961.1852 -0.00061201756 -0.0015568871 -0.00053580709 0.00025664151 -1961.1852 0 1332539 -1961.1852 -1961.1852 1.7003693e-05 -7.7566285e-06 -2.4875868e-06 6.1255296e-05 -1961.1852 0 Loop time of 1.69021 on 1 procs for 642 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 = -1961.16107979 -1961.18523641 -1961.18523641 Force two-norm initial, final = 9.08155 8.35529e-08 Force max component initial, final = 8.67653 5.33332e-08 Final line search alpha, max atom move = 1 5.33332e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1691 | 1.1691 | 1.1691 | 0.0 | 69.17 Neigh | 0.30663 | 0.30663 | 0.30663 | 0.0 | 18.14 Comm | 0.064818 | 0.064818 | 0.064818 | 0.0 | 3.83 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.04 Other | | 0.1487 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 1332539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332539 -1960.8451 -1960.8451 2121.4093 -700.85282 203.35795 6861.7229 -1960.8451 0 1332600 -1960.8562 -1960.8562 -57.002198 -77.474089 -67.221095 -26.31141 -1960.8562 0 1332700 -1960.8567 -1960.8567 -3.7883063 -5.4691794 -1.5568806 -4.338859 -1960.8567 0 1332800 -1960.8567 -1960.8567 2.2050354 2.5113922 3.9642925 0.13942164 -1960.8567 0 1332900 -1960.8567 -1960.8567 0.081951772 -0.0036092049 -1.0399837 1.2894482 -1960.8567 0 1333000 -1960.8567 -1960.8567 0.019241473 0.02636268 0.010878033 0.020483706 -1960.8567 0 1333100 -1960.8567 -1960.8567 0.0015561459 0.00141824 0.0042223024 -0.00097210454 -1960.8567 0 1333200 -1960.8567 -1960.8567 1.2789332e-06 5.2321597e-06 2.9888914e-06 -4.3842515e-06 -1960.8567 0 1333300 -1960.8567 -1960.8567 -6.724689e-07 -8.3303844e-07 -5.5754993e-07 -6.2681832e-07 -1960.8567 0 1333320 -1960.8567 -1960.8567 -2.2978967e-07 -2.6229779e-07 -1.0598272e-07 -3.2108849e-07 -1960.8567 0 Loop time of 1.98691 on 1 procs for 781 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 = -1960.84512224 -1960.85672033 -1960.85672033 Force two-norm initial, final = 6.25567 3.88085e-10 Force max component initial, final = 5.97568 2.79627e-10 Final line search alpha, max atom move = 1 2.79627e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4232 | 1.4232 | 1.4232 | 0.0 | 71.63 Neigh | 0.28297 | 0.28297 | 0.28297 | 0.0 | 14.24 Comm | 0.06326 | 0.06326 | 0.06326 | 0.0 | 3.18 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.04 Other | | 0.2165 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 1333320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333320 -1960.6674 -1960.6674 1214.3128 -319.99277 96.423856 3866.5072 -1960.6674 0 1333400 -1960.6711 -1960.6711 -79.667618 -116.7724 -42.561376 -79.669075 -1960.6711 0 1333500 -1960.6711 -1960.6711 -2.2630596 -8.5863585 -0.87869837 2.6758782 -1960.6711 0 1333600 -1960.6711 -1960.6711 -2.8541752 -2.2648932 0.028279957 -6.3259124 -1960.6711 0 1333700 -1960.6711 -1960.6711 0.036069933 -0.030805186 -0.078933632 0.21794862 -1960.6711 0 1333800 -1960.6711 -1960.6711 -0.0027183924 -0.00088263565 0.001469523 -0.0087420645 -1960.6711 0 1333900 -1960.6711 -1960.6711 -5.9480819e-05 0.00052116837 -0.0001619206 -0.00053769023 -1960.6711 0 1334000 -1960.6711 -1960.6711 2.7079417e-06 -1.0990871e-05 8.1038674e-06 1.1010828e-05 -1960.6711 0 1334012 -1960.6711 -1960.6711 1.8044899e-06 1.7189925e-06 1.4544427e-06 2.2400345e-06 -1960.6711 0 Loop time of 1.31049 on 1 procs for 692 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 = -1960.6674204 -1960.67113875 -1960.67113875 Force two-norm initial, final = 3.51694 3.58293e-09 Force max component initial, final = 3.36778 1.9511e-09 Final line search alpha, max atom move = 1 1.9511e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.047 | 1.047 | 1.047 | 0.0 | 79.89 Neigh | 0.11544 | 0.11544 | 0.11544 | 0.0 | 8.81 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 3.27 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.05 Other | | 0.1044 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59864 ave 59864 max 59864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59864 Ave neighs/atom = 516.069 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 : 1334012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334012 -1960.6273 -1960.6273 300.24901 -61.050788 48.298276 913.49955 -1960.6273 0 1334100 -1960.6275 -1960.6275 -6.4064797 -2.2267445 -9.0907511 -7.9019435 -1960.6275 0 1334200 -1960.6275 -1960.6275 -0.79833786 -1.1635828 -0.001334986 -1.2300958 -1960.6275 0 1334300 -1960.6275 -1960.6275 0.52476701 -0.023743814 0.64870335 0.9493415 -1960.6275 0 1334353 -1960.6275 -1960.6275 -0.06697979 -0.10216692 -0.12994867 0.031176227 -1960.6275 0 Loop time of 0.876181 on 1 procs for 341 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 = -1960.62729576 -1960.6275093 -1960.6275093 Force two-norm initial, final = 0.831311 0.000237379 Force max component initial, final = 0.795745 0.0001132 Final line search alpha, max atom move = 1 0.0001132 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6464 | 0.6464 | 0.6464 | 0.0 | 73.77 Neigh | 0.10042 | 0.10042 | 0.10042 | 0.0 | 11.46 Comm | 0.054246 | 0.054246 | 0.054246 | 0.0 | 6.19 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.04 Other | | 0.07465 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334353 -1960.7233 -1960.7233 -549.06291 221.41851 23.343256 -1891.9505 -1960.7233 0 1334400 -1960.7242 -1960.7242 -451.27271 -380.24488 -435.82521 -537.74806 -1960.7242 0 1334500 -1960.7242 -1960.7242 14.396713 0.27561232 -5.1124565 48.026984 -1960.7242 0 1334600 -1960.7242 -1960.7242 2.5416897 1.3158455 0.20791422 6.1013093 -1960.7242 0 1334700 -1960.7242 -1960.7242 -0.089760895 -0.58931751 -0.045742324 0.36577715 -1960.7242 0 1334800 -1960.7242 -1960.7242 -0.061498317 -0.092493548 0.050694021 -0.14269542 -1960.7242 0 1334900 -1960.7242 -1960.7242 -6.6036623e-05 -9.2530571e-05 -5.0411716e-05 -5.5167583e-05 -1960.7242 0 1335000 -1960.7242 -1960.7242 -2.655813e-08 5.4442185e-08 1.5636483e-07 -2.9048141e-07 -1960.7242 0 1335068 -1960.7242 -1960.7242 -1.7117935e-08 -6.0634005e-09 -1.9284359e-08 -2.6006047e-08 -1960.7242 0 Loop time of 1.50151 on 1 procs for 715 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 = -1960.72329696 -1960.72424656 -1960.72424656 Force two-norm initial, final = 1.72875 5.08962e-11 Force max component initial, final = 1.64811 2.26543e-11 Final line search alpha, max atom move = 1 2.26543e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1118 | 1.1118 | 1.1118 | 0.0 | 74.05 Neigh | 0.16645 | 0.16645 | 0.16645 | 0.0 | 11.09 Comm | 0.067158 | 0.067158 | 0.067158 | 0.0 | 4.47 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.05 Other | | 0.1551 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 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 : 1335068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335068 -1960.9563 -1960.9563 -1396.7131 569.33847 -77.194374 -4682.2833 -1960.9563 0 1335100 -1960.9616 -1960.9616 -766.15752 -601.0136 -918.24897 -779.21 -1960.9616 0 1335200 -1960.9621 -1960.9621 -107.14525 -138.3859 -42.69063 -140.35922 -1960.9621 0 1335300 -1960.9621 -1960.9621 0.45184679 0.84509247 -0.7096666 1.2201145 -1960.9621 0 1335400 -1960.9621 -1960.9621 -0.34801506 -0.63516924 -0.38393638 -0.024939555 -1960.9621 0 1335500 -1960.9621 -1960.9621 -0.041086393 -0.17452897 0.75915679 -0.707887 -1960.9621 0 1335600 -1960.9621 -1960.9621 0.84238891 0.37543478 2.3906291 -0.23889713 -1960.9621 0 1335700 -1960.9621 -1960.9621 0.54925948 -0.39760376 0.46793894 1.5774433 -1960.9621 0 1335800 -1960.9621 -1960.9621 -0.046515487 -0.039732825 -0.038942636 -0.060871 -1960.9621 0 1335900 -1960.9621 -1960.9621 -0.0007878479 -0.0056974755 0.0062926819 -0.0029587501 -1960.9621 0 1336000 -1960.9621 -1960.9621 2.511035e-05 2.1872734e-05 2.9176085e-05 2.4282231e-05 -1960.9621 0 1336032 -1960.9621 -1960.9621 -3.5520261e-09 -2.7342951e-06 8.3739523e-06 -5.6503133e-06 -1960.9621 0 Loop time of 2.39201 on 1 procs for 964 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 = -1960.9562574 -1960.96207877 -1960.96207877 Force two-norm initial, final = 4.27627 9.21742e-09 Force max component initial, final = 4.07862 7.29359e-09 Final line search alpha, max atom move = 1 7.29359e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9004 | 1.9004 | 1.9004 | 0.0 | 79.45 Neigh | 0.19007 | 0.19007 | 0.19007 | 0.0 | 7.95 Comm | 0.084803 | 0.084803 | 0.084803 | 0.0 | 3.55 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.05 Other | | 0.2153 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1336032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336032 -1961.3295 -1961.3295 -2324.3392 674.17026 -217.19004 -7429.9979 -1961.3295 0 1336100 -1961.3441 -1961.3441 -95.940747 143.78363 -170.55478 -261.05109 -1961.3441 0 1336200 -1961.3443 -1961.3443 11.311206 16.32758 50.418155 -32.812116 -1961.3443 0 1336300 -1961.3444 -1961.3444 -3.7980065 -2.5116587 -2.3544338 -6.5279271 -1961.3444 0 1336400 -1961.3444 -1961.3444 -0.29870579 -0.15112344 0.084403425 -0.82939735 -1961.3444 0 1336500 -1961.3444 -1961.3444 -0.521803 0.41041714 -1.101345 -0.87448113 -1961.3444 0 1336600 -1961.3444 -1961.3444 -0.56166129 -1.0617964 -0.48706621 -0.13612128 -1961.3444 0 1336700 -1961.3444 -1961.3444 -0.44168226 -0.59703039 -0.65965889 -0.068357498 -1961.3444 0 1336722 -1961.3444 -1961.3444 -0.10827112 -0.035674512 -0.24568238 -0.043456477 -1961.3444 0 Loop time of 2.22691 on 1 procs for 690 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 = -1961.32946792 -1961.34435302 -1961.34435302 Force two-norm initial, final = 6.76611 0.000277942 Force max component initial, final = 6.47135 0.000213947 Final line search alpha, max atom move = 1 0.000213947 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5823 | 1.5823 | 1.5823 | 0.0 | 71.06 Neigh | 0.41462 | 0.41462 | 0.41462 | 0.0 | 18.62 Comm | 0.083178 | 0.083178 | 0.083178 | 0.0 | 3.74 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.04 Other | | 0.1457 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 166 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 : 1336722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336722 -1961.8475 -1961.8475 -3207.6094 810.22227 -339.07982 -10093.971 -1961.8475 0 1336800 -1961.8752 -1961.8752 -521.26045 499.87927 -960.44849 -1103.2121 -1961.8752 0 1336900 -1961.8755 -1961.8755 -11.001597 -33.52858 -3.6842256 4.2080142 -1961.8755 0 1337000 -1961.8755 -1961.8755 -5.1247874 -11.049435 -8.0375882 3.7126611 -1961.8755 0 1337100 -1961.8755 -1961.8755 5.51971 1.788927 7.4016204 7.3685825 -1961.8755 0 1337200 -1961.8755 -1961.8755 -0.49379108 -0.55494243 0.84625854 -1.7726894 -1961.8755 0 1337300 -1961.8755 -1961.8755 -0.015804691 -0.097613177 -0.26024341 0.31044251 -1961.8755 0 1337400 -1961.8755 -1961.8755 0.0028082877 0.024386495 0.0018850622 -0.017846694 -1961.8755 0 1337500 -1961.8755 -1961.8755 9.4331014e-06 -2.6763637e-05 5.106477e-05 3.9981714e-06 -1961.8755 0 1337600 -1961.8755 -1961.8755 -7.1894674e-08 -1.5988731e-07 7.4360085e-08 -1.301568e-07 -1961.8755 0 1337636 -1961.8755 -1961.8755 -1.9810783e-08 5.3986705e-09 -4.3673962e-08 -2.1157056e-08 -1961.8755 0 Loop time of 2.57141 on 1 procs for 914 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 = -1961.84746862 -1961.87552356 -1961.87552356 Force two-norm initial, final = 9.18738 4.68105e-11 Force max component initial, final = 8.78994 3.80229e-11 Final line search alpha, max atom move = 1 3.80229e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9765 | 1.9765 | 1.9765 | 0.0 | 76.87 Neigh | 0.23308 | 0.23308 | 0.23308 | 0.0 | 9.06 Comm | 0.092485 | 0.092485 | 0.092485 | 0.0 | 3.60 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.017216 | 0.017216 | 0.017216 | 0.0 | 0.67 Other | | 0.2519 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 168 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 : 1337636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337636 -1962.5155 -1962.5155 -4009.6086 1007.5701 -361.15683 -12675.239 -1962.5155 0 1337700 -1962.5594 -1962.5594 -483.88773 -441.98569 -1128.286 118.60851 -1962.5594 0 1337800 -1962.5607 -1962.5607 4.4606053 -1.1591193 -9.3793647 23.9203 -1962.5607 0 1337900 -1962.5607 -1962.5607 6.135779 11.900934 1.2163646 5.2900381 -1962.5607 0 1338000 -1962.5607 -1962.5607 -0.95114774 -1.3699046 0.34435424 -1.8278929 -1962.5607 0 1338100 -1962.5607 -1962.5607 0.48996552 1.7349842 -0.5373797 0.27229212 -1962.5607 0 1338200 -1962.5607 -1962.5607 -0.017605023 -0.0079605874 -0.027523215 -0.017331265 -1962.5607 0 1338300 -1962.5607 -1962.5607 -2.6106623e-05 -1.4691507e-05 -4.9966333e-05 -1.3662028e-05 -1962.5607 0 1338400 -1962.5607 -1962.5607 -7.1154853e-07 -1.405437e-06 -2.584905e-07 -4.7071809e-07 -1962.5607 0 1338426 -1962.5607 -1962.5607 2.7355158e-08 -1.9715759e-08 3.4693503e-09 9.8311881e-08 -1962.5607 0 Loop time of 2.67124 on 1 procs for 790 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 = -1962.515497 -1962.56069185 -1962.56069185 Force two-norm initial, final = 11.5373 9.63447e-11 Force max component initial, final = 11.0349 8.55888e-11 Final line search alpha, max atom move = 1 8.55888e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0464 | 2.0464 | 2.0464 | 0.0 | 76.61 Neigh | 0.34449 | 0.34449 | 0.34449 | 0.0 | 12.90 Comm | 0.076324 | 0.076324 | 0.076324 | 0.0 | 2.86 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.04 Other | | 0.2029 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1338426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338426 -1963.3388 -1963.3388 -4852.9619 1071.0574 -470.0136 -15159.93 -1963.3388 0 1338500 -1963.4038 -1963.4038 -370.13389 639.29169 -1105.2754 -644.418 -1963.4038 0 1338600 -1963.405 -1963.405 51.078888 106.38628 98.376508 -51.526124 -1963.405 0 1338700 -1963.405 -1963.405 30.135913 25.579055 29.099802 35.728882 -1963.405 0 1338800 -1963.405 -1963.405 -3.6270253 3.2779624 -6.3639752 -7.7950631 -1963.405 0 1338900 -1963.405 -1963.405 -0.91113389 2.3858386 -4.4944258 -0.62481454 -1963.405 0 1339000 -1963.405 -1963.405 -1.0939959 -1.3769281 -0.37055796 -1.5345016 -1963.405 0 1339099 -1963.405 -1963.405 -0.096422906 0.33956222 0.012681425 -0.64151236 -1963.405 0 Loop time of 2.6922 on 1 procs for 673 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 = -1963.33878873 -1963.40502665 -1963.40502665 Force two-norm initial, final = 13.7965 0.000759934 Force max component initial, final = 13.1937 0.00055831 Final line search alpha, max atom move = 1 0.00055831 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9229 | 1.9229 | 1.9229 | 0.0 | 71.42 Neigh | 0.42371 | 0.42371 | 0.42371 | 0.0 | 15.74 Comm | 0.12778 | 0.12778 | 0.12778 | 0.0 | 4.75 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.03 Other | | 0.2169 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1339099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339099 -1964.3206 -1964.3206 -5628.8236 1037.6579 -493.97767 -17430.151 -1964.3206 0 1339100 -1964.3248 -1964.3248 2777.7861 4161.3037 3562.0708 609.98381 -1964.3248 0 1339200 -1964.4093 -1964.4093 -651.55255 -325.51313 -2499.334 870.18948 -1964.4093 0 1339300 -1964.4104 -1964.4104 11.832075 14.737586 7.7317442 13.026896 -1964.4104 0 1339400 -1964.4105 -1964.4105 6.0486203 2.4370632 4.455309 11.253489 -1964.4105 0 1339500 -1964.4105 -1964.4105 -3.3262178 -1.3786159 -4.5545339 -4.0455037 -1964.4105 0 1339600 -1964.4105 -1964.4105 -0.776018 -1.7530222 -0.19298504 -0.38204675 -1964.4105 0 1339700 -1964.4105 -1964.4105 -0.34079497 -2.0817075 2.0789992 -1.0196767 -1964.4105 0 1339800 -1964.4105 -1964.4105 -0.42219268 -0.64058383 -0.31150816 -0.31448606 -1964.4105 0 1339900 -1964.4105 -1964.4105 -0.055847593 -0.14900725 -0.11588292 0.097347389 -1964.4105 0 1340000 -1964.4105 -1964.4105 -0.062461543 -0.12508479 -0.053459258 -0.0088405863 -1964.4105 0 1340100 -1964.4105 -1964.4105 -0.010214638 -0.018941668 -0.035684088 0.02398184 -1964.4105 0 1340199 -1964.4105 -1964.4105 -0.013547104 -0.012059169 -0.015023258 -0.013558885 -1964.4105 0 Loop time of 3.01217 on 1 procs for 1100 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 = -1964.32058787 -1964.41045688 -1964.41045688 Force two-norm initial, final = 15.8603 2.06039e-05 Force max component initial, final = 15.1635 1.30644e-05 Final line search alpha, max atom move = 1 1.30644e-05 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1844 | 2.1844 | 2.1844 | 0.0 | 72.52 Neigh | 0.45962 | 0.45962 | 0.45962 | 0.0 | 15.26 Comm | 0.093724 | 0.093724 | 0.093724 | 0.0 | 3.11 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.04 Other | | 0.2729 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1340199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340199 -1965.456 -1965.456 -6387.5602 897.17495 -465.40576 -19594.45 -1965.456 0 1340200 -1965.4613 -1965.4613 3091.7283 4636.7466 4084.6606 553.77775 -1965.4613 0 1340300 -1965.57 -1965.57 -1023.8636 -405.37791 -1785.4711 -880.74184 -1965.57 0 1340400 -1965.5713 -1965.5713 -32.239362 -48.101409 -38.99154 -9.6251364 -1965.5713 0 1340500 -1965.5713 -1965.5713 4.437258 -7.319688 -5.7012359 26.332698 -1965.5713 0 1340600 -1965.5714 -1965.5714 6.0162934 1.8450773 16.6939 -0.4900975 -1965.5714 0 1340700 -1965.5714 -1965.5714 -3.292057 -0.50579368 -1.3270183 -8.0433589 -1965.5714 0 1340800 -1965.5714 -1965.5714 0.058699126 0.21577078 -0.21917738 0.17950398 -1965.5714 0 1340811 -1965.5714 -1965.5714 0.15911549 0.15391153 0.20516359 0.11827136 -1965.5714 0 Loop time of 1.46407 on 1 procs for 612 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 = -1965.45603192 -1965.57135475 -1965.57135475 Force two-norm initial, final = 17.8143 0.000312987 Force max component initial, final = 17.0386 0.000178322 Final line search alpha, max atom move = 1 0.000178322 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93149 | 0.93149 | 0.93149 | 0.0 | 63.62 Neigh | 0.3625 | 0.3625 | 0.3625 | 0.0 | 24.76 Comm | 0.054661 | 0.054661 | 0.054661 | 0.0 | 3.73 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.05 Other | | 0.1145 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 252 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 : 1340811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340811 -1966.727 -1966.727 -6930.6236 628.77649 -405.19988 -21015.447 -1966.727 0 1340900 -1966.8602 -1966.8602 -268.45721 -517.4329 105.96024 -393.89898 -1966.8602 0 1341000 -1966.8627 -1966.8627 14.070734 161.05738 25.45192 -144.2971 -1966.8627 0 1341100 -1966.8628 -1966.8628 3.6836918 5.5492978 1.4538877 4.0478898 -1966.8628 0 1341200 -1966.8628 -1966.8628 0.39283841 -9.9132591 9.9857851 1.1059893 -1966.8628 0 1341300 -1966.8628 -1966.8628 1.6978654 -4.0283359 0.13264548 8.9892865 -1966.8628 0 1341400 -1966.8628 -1966.8628 0.6020002 0.92003379 -3.0365683 3.9225351 -1966.8628 0 1341500 -1966.8628 -1966.8628 -0.087576277 -0.288316 0.022219262 0.0033679043 -1966.8628 0 1341600 -1966.8628 -1966.8628 3.6251388e-05 -0.0078312699 0.0040393246 0.0039006995 -1966.8628 0 1341700 -1966.8628 -1966.8628 7.8399994e-06 0.00017578682 -7.0100129e-05 -8.2166693e-05 -1966.8628 0 1341800 -1966.8628 -1966.8628 -1.1541437e-05 -1.5479169e-05 -9.8436295e-06 -9.3015115e-06 -1966.8628 0 1341900 -1966.8628 -1966.8628 3.8972142e-07 1.3523486e-06 -6.14611e-07 4.3142662e-07 -1966.8628 0 1342000 -1966.8628 -1966.8628 6.3499252e-08 1.2938357e-08 2.6633021e-07 -8.8770807e-08 -1966.8628 0 1342016 -1966.8628 -1966.8628 3.1348593e-08 -2.2641905e-09 3.5238604e-08 6.1071366e-08 -1966.8628 0 Loop time of 4.61499 on 1 procs for 1205 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 = -1966.72697556 -1966.86279058 -1966.86279058 Force two-norm initial, final = 19.1118 6.87532e-11 Force max component initial, final = 18.265 5.30808e-11 Final line search alpha, max atom move = 1 5.30808e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3514 | 3.3514 | 3.3514 | 0.0 | 72.62 Neigh | 0.55762 | 0.55762 | 0.55762 | 0.0 | 12.08 Comm | 0.23325 | 0.23325 | 0.23325 | 0.0 | 5.05 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.03 Other | | 0.4709 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 230 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 : 1342016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342016 -1968.0835 -1968.0835 -7176.2736 228.92261 -168.60382 -21589.14 -1968.0835 0 1342100 -1968.2282 -1968.2282 1087.2301 1137.281 300.74767 1823.6615 -1968.2282 0 1342200 -1968.23 -1968.23 40.606056 -67.189236 129.57744 59.429969 -1968.23 0 1342300 -1968.23 -1968.23 -4.5196856 -11.796938 2.1255179 -3.8876366 -1968.23 0 1342400 -1968.23 -1968.23 -12.381292 -1.9809891 -41.000209 5.8373221 -1968.23 0 1342500 -1968.23 -1968.23 -4.7529186 -0.96950677 -15.097664 1.8084147 -1968.23 0 1342600 -1968.23 -1968.23 -0.034657627 -0.016615718 -0.021480864 -0.065876299 -1968.23 0 1342700 -1968.23 -1968.23 -2.8008454e-05 -8.9453044e-05 9.3843609e-05 -8.8415928e-05 -1968.23 0 1342783 -1968.23 -1968.23 5.315299e-08 3.4604593e-07 7.0249535e-07 -8.8908231e-07 -1968.23 0 Loop time of 2.60359 on 1 procs for 767 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 = -1968.08345761 -1968.23003407 -1968.23003407 Force two-norm initial, final = 19.6395 3.42099e-09 Force max component initial, final = 18.7536 7.72359e-10 Final line search alpha, max atom move = 1 7.72359e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8511 | 1.8511 | 1.8511 | 0.0 | 71.10 Neigh | 0.45604 | 0.45604 | 0.45604 | 0.0 | 17.52 Comm | 0.088543 | 0.088543 | 0.088543 | 0.0 | 3.40 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.03 Other | | 0.2069 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 264 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 : 1342783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342783 -1969.4385 -1969.4385 -7092.2669 -476.03079 63.330453 -20864.1 -1969.4385 0 1342800 -1969.5553 -1969.5553 393.46958 348.99693 327.52419 503.88762 -1969.5553 0 1342900 -1969.5764 -1969.5764 -186.95889 -358.63783 -295.15138 92.912549 -1969.5764 0 1343000 -1969.5766 -1969.5766 -88.360492 -57.554525 -112.14299 -95.383957 -1969.5766 0 1343100 -1969.5766 -1969.5766 15.984233 8.3049017 21.91603 17.731767 -1969.5766 0 1343200 -1969.5766 -1969.5766 -2.1134003 -2.9199434 -3.1757842 -0.24447338 -1969.5766 0 1343300 -1969.5766 -1969.5766 0.003996813 0.020401761 -0.013147317 0.0047359948 -1969.5766 0 1343400 -1969.5766 -1969.5766 7.0041101e-06 3.8966144e-06 2.8104779e-05 -1.0989063e-05 -1969.5766 0 1343486 -1969.5766 -1969.5766 6.3992796e-07 5.6732137e-06 -6.019652e-06 2.2662222e-06 -1969.5766 0 Loop time of 1.64385 on 1 procs for 703 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 = -1969.4385134 -1969.57659309 -1969.57659309 Force two-norm initial, final = 18.9931 7.48294e-09 Force max component initial, final = 18.1141 5.22379e-09 Final line search alpha, max atom move = 1 5.22379e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 64.83 Neigh | 0.36401 | 0.36401 | 0.36401 | 0.0 | 22.14 Comm | 0.073909 | 0.073909 | 0.073909 | 0.0 | 4.50 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.05 Other | | 0.1393 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1343486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343486 -1970.6489 -1970.6489 -6290.2283 -1349.0778 627.35141 -18148.959 -1970.6489 0 1343500 -1970.7316 -1970.7316 -1169.5633 -551.97194 -3075.292 118.57407 -1970.7316 0 1343600 -1970.7522 -1970.7522 22.97657 -38.103094 208.87806 -101.84525 -1970.7522 0 1343700 -1970.7526 -1970.7526 -32.511418 35.360804 -101.97396 -30.921097 -1970.7526 0 1343800 -1970.7526 -1970.7526 -7.0948785 -13.870768 -0.4271063 -6.9867608 -1970.7526 0 1343900 -1970.7526 -1970.7526 0.18753704 1.2007654 -1.1485769 0.51042255 -1970.7526 0 1344000 -1970.7526 -1970.7526 -0.077671116 -0.89155798 0.096052929 0.5624917 -1970.7526 0 1344064 -1970.7526 -1970.7526 0.043380788 0.23980203 0.034399751 -0.14405942 -1970.7526 0 Loop time of 1.3756 on 1 procs for 578 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 = -1970.64894946 -1970.75257045 -1970.75257045 Force two-norm initial, final = 16.5715 0.000273733 Force max component initial, final = 15.7489 0.000207984 Final line search alpha, max atom move = 1 0.000207984 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95761 | 0.95761 | 0.95761 | 0.0 | 69.61 Neigh | 0.25567 | 0.25567 | 0.25567 | 0.0 | 18.59 Comm | 0.04286 | 0.04286 | 0.04286 | 0.0 | 3.12 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.04 Other | | 0.1187 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1344064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344064 -1971.5274 -1971.5274 -4416.4751 -2160.7229 1484.2008 -12572.903 -1971.5274 0 1344100 -1971.5744 -1971.5744 -142.65142 -61.903137 -123.75445 -242.29667 -1971.5744 0 1344200 -1971.5778 -1971.5778 133.96863 -17.655405 73.059679 346.50162 -1971.5778 0 1344300 -1971.5778 -1971.5778 17.990471 23.882315 18.578365 11.510733 -1971.5778 0 1344400 -1971.5778 -1971.5778 -1.7095045 -4.0437672 -2.7286294 1.6438832 -1971.5778 0 1344500 -1971.5778 -1971.5778 -1.9345923 -4.7834058 -2.0963796 1.0760085 -1971.5778 0 1344600 -1971.5778 -1971.5778 0.12377913 0.29785158 -0.29601815 0.36950397 -1971.5778 0 1344700 -1971.5778 -1971.5778 0.0012835976 0.0036183305 -0.0018850315 0.0021174938 -1971.5778 0 1344800 -1971.5778 -1971.5778 -1.416192e-07 -2.5051396e-07 1.1409496e-06 -1.3152933e-06 -1971.5778 0 1344859 -1971.5778 -1971.5778 -4.9882297e-07 -3.1952658e-07 -6.0798963e-07 -5.6895269e-07 -1971.5778 0 Loop time of 2.39922 on 1 procs for 795 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 = -1971.52744265 -1971.57778735 -1971.57778735 Force two-norm initial, final = 11.6935 8.26668e-10 Force max component initial, final = 10.9056 5.27186e-10 Final line search alpha, max atom move = 1 5.27186e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7636 | 1.7636 | 1.7636 | 0.0 | 73.51 Neigh | 0.2892 | 0.2892 | 0.2892 | 0.0 | 12.05 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 4.57 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.04 Other | | 0.2356 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60202 ave 60202 max 60202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60202 Ave neighs/atom = 518.983 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 : 1344859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344859 -1971.9034 -1971.9034 -1909.6493 -2989.0053 2409.9062 -5149.8486 -1971.9034 0 1344900 -1971.9112 -1971.9112 -29.99047 -422.08933 52.385997 279.73193 -1971.9112 0 1345000 -1971.9117 -1971.9117 -34.545638 -99.194782 17.170161 -21.612294 -1971.9117 0 1345100 -1971.9117 -1971.9117 -2.1350903 -1.5972971 -8.180343 3.3723692 -1971.9117 0 1345200 -1971.9117 -1971.9117 -2.6062768 -4.6977483 -4.9549772 1.8338951 -1971.9117 0 1345300 -1971.9117 -1971.9117 -0.26701686 0.61195082 -0.15687332 -1.2561281 -1971.9117 0 1345400 -1971.9117 -1971.9117 -0.209079 -0.29959933 -0.22768514 -0.09995252 -1971.9117 0 1345500 -1971.9117 -1971.9117 -0.0081435311 -0.025292024 -0.0020612513 0.0029226817 -1971.9117 0 1345600 -1971.9117 -1971.9117 -0.0026414819 -0.046583204 0.003656472 0.035002286 -1971.9117 0 1345700 -1971.9117 -1971.9117 -5.1843362e-06 -1.3205445e-05 -4.8155315e-05 4.5807752e-05 -1971.9117 0 1345772 -1971.9117 -1971.9117 6.6179046e-08 8.6555984e-08 -1.3326654e-08 1.2530781e-07 -1971.9117 0 Loop time of 2.75484 on 1 procs for 913 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 = -1971.90344444 -1971.91172002 -1971.91172002 Force two-norm initial, final = 5.7591 1.91444e-10 Force max component initial, final = 4.46565 1.08662e-10 Final line search alpha, max atom move = 1 1.08662e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1965 | 2.1965 | 2.1965 | 0.0 | 79.73 Neigh | 0.17893 | 0.17893 | 0.17893 | 0.0 | 6.50 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 4.55 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.04 Other | | 0.2527 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 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 : 1345772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345772 -1971.7319 -1971.7319 914.90305 -3515.1685 3233.4202 3026.4574 -1971.7319 0 1345800 -1971.7348 -1971.7348 -138.05742 -209.6656 -184.08374 -20.422906 -1971.7348 0 1345900 -1971.735 -1971.735 -7.426279 -47.949885 -6.4455718 32.11662 -1971.735 0 1346000 -1971.735 -1971.735 1.9435289 3.1258019 0.8403444 1.8644405 -1971.735 0 1346100 -1971.735 -1971.735 0.12890046 -0.26273518 -0.17755886 0.82699543 -1971.735 0 1346200 -1971.735 -1971.735 1.0345371 1.7657325 0.61567463 0.72220414 -1971.735 0 1346300 -1971.735 -1971.735 0.042525488 -0.26087625 0.22221122 0.1662415 -1971.735 0 1346400 -1971.735 -1971.735 -0.15439066 0.018711024 -0.37900041 -0.10288261 -1971.735 0 1346407 -1971.735 -1971.735 0.28017584 0.40992285 0.44003761 -0.0094329261 -1971.735 0 Loop time of 1.48962 on 1 procs for 635 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 = -1971.73186347 -1971.73499526 -1971.73499526 Force two-norm initial, final = 4.9779 0.000569237 Force max component initial, final = 3.0478 0.0003815 Final line search alpha, max atom move = 1 0.0003815 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.187 | 1.187 | 1.187 | 0.0 | 79.68 Neigh | 0.14281 | 0.14281 | 0.14281 | 0.0 | 9.59 Comm | 0.045613 | 0.045613 | 0.045613 | 0.0 | 3.06 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.1133 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 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 : 1346407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346407 -1971.1288 -1971.1288 3303.2969 -3723.2641 3794.0934 9839.0614 -1971.1288 0 1346500 -1971.1562 -1971.1562 138.93074 335.89671 -14.988821 95.884339 -1971.1562 0 1346600 -1971.1565 -1971.1565 -3.5964421 -4.3699242 -6.8249407 0.40553844 -1971.1565 0 1346700 -1971.1565 -1971.1565 -4.1629994 -1.179634 -11.048798 -0.26056625 -1971.1565 0 1346800 -1971.1565 -1971.1565 1.1681864 10.721223 -3.0694664 -4.1471968 -1971.1565 0 1346900 -1971.1565 -1971.1565 -0.030482258 -0.19825267 0.22929382 -0.12248792 -1971.1565 0 1347000 -1971.1565 -1971.1565 -0.0090273848 -0.0054074619 0.0049158887 -0.026590581 -1971.1565 0 1347100 -1971.1565 -1971.1565 -0.0001214356 -0.00084789772 0.00015723581 0.0003263551 -1971.1565 0 1347200 -1971.1565 -1971.1565 9.1249222e-08 1.5555601e-07 7.2725134e-08 4.546652e-08 -1971.1565 0 1347229 -1971.1565 -1971.1565 2.1323944e-08 3.3855194e-08 4.1266377e-08 -1.114974e-08 -1971.1565 0 Loop time of 2.55187 on 1 procs for 822 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 = -1971.12876163 -1971.1564579 -1971.1564579 Force two-norm initial, final = 10.0971 5.45778e-11 Force max component initial, final = 8.53135 3.57836e-11 Final line search alpha, max atom move = 1 3.57836e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9188 | 1.9188 | 1.9188 | 0.0 | 75.19 Neigh | 0.20714 | 0.20714 | 0.20714 | 0.0 | 8.12 Comm | 0.11534 | 0.11534 | 0.11534 | 0.0 | 4.52 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.04 Other | | 0.3093 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 1347229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347229 -1970.2924 -1970.2924 5010.3457 -3371.1853 3932.5883 14469.634 -1970.2924 0 1347300 -1970.3461 -1970.3461 381.89728 103.76595 730.91689 311.00899 -1970.3461 0 1347400 -1970.3472 -1970.3472 56.11572 49.192137 64.856191 54.298833 -1970.3472 0 1347500 -1970.3473 -1970.3473 -4.0544397 -6.5299393 -2.9382034 -2.6951764 -1970.3473 0 1347600 -1970.3473 -1970.3473 -1.2304359 -0.42550985 -1.8879949 -1.377803 -1970.3473 0 1347700 -1970.3473 -1970.3473 -0.10776267 -0.0011943505 -0.34451183 0.022418175 -1970.3473 0 1347800 -1970.3473 -1970.3473 -0.01594457 -0.014741219 -0.064530392 0.031437902 -1970.3473 0 1347900 -1970.3473 -1970.3473 -0.0093245472 -0.0072544884 -0.007443998 -0.013275155 -1970.3473 0 1348000 -1970.3473 -1970.3473 -7.7752034e-05 -8.8405357e-05 -6.7620472e-05 -7.7230274e-05 -1970.3473 0 1348047 -1970.3473 -1970.3473 -4.4407084e-08 1.0734869e-06 4.2128867e-07 -1.6279968e-06 -1970.3473 0 Loop time of 1.89006 on 1 procs for 818 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 = -1970.29236606 -1970.34725682 -1970.34725682 Force two-norm initial, final = 13.9202 1.85319e-09 Force max component initial, final = 12.5489 1.41179e-09 Final line search alpha, max atom move = 1 1.41179e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 73.78 Neigh | 0.25938 | 0.25938 | 0.25938 | 0.0 | 13.72 Comm | 0.0674 | 0.0674 | 0.0674 | 0.0 | 3.57 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.05 Other | | 0.1677 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 161 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 : 1348047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348047 -1969.3967 -1969.3967 5416.0004 -3228.778 3668.6744 15808.105 -1969.3967 0 1348100 -1969.4597 -1969.4597 33.014015 -527.94621 -30.924402 657.91265 -1969.4597 0 1348200 -1969.462 -1969.462 51.604557 53.979731 65.290469 35.543472 -1969.462 0 1348300 -1969.4622 -1969.4622 -2.275645 21.705801 -24.043768 -4.4889678 -1969.4622 0 1348400 -1969.4622 -1969.4622 7.0927441 -6.2625189 22.142979 5.3977725 -1969.4622 0 1348500 -1969.4622 -1969.4622 -1.0844158 1.9220926 -0.84711584 -4.3282241 -1969.4622 0 1348600 -1969.4622 -1969.4622 0.028878385 0.06153843 0.058139192 -0.033042466 -1969.4622 0 1348700 -1969.4622 -1969.4622 0.028179517 0.027562719 0.038640084 0.018335749 -1969.4622 0 1348800 -1969.4622 -1969.4622 2.2358503e-05 6.6728012e-06 9.9040338e-06 5.0498674e-05 -1969.4622 0 1348860 -1969.4622 -1969.4622 -2.1843094e-08 -2.6231582e-08 3.4998109e-08 -7.4295811e-08 -1969.4622 0 Loop time of 2.24111 on 1 procs for 813 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 = -1969.39670578 -1969.4621568 -1969.4621568 Force two-norm initial, final = 15.0195 1.57173e-10 Force max component initial, final = 13.7136 6.44481e-11 Final line search alpha, max atom move = 1 6.44481e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5815 | 1.5815 | 1.5815 | 0.0 | 70.57 Neigh | 0.32776 | 0.32776 | 0.32776 | 0.0 | 14.62 Comm | 0.086124 | 0.086124 | 0.086124 | 0.0 | 3.84 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.04 Other | | 0.2447 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 1348860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348860 -1968.5506 -1968.5506 5274.3463 -2774.363 3217.0811 15380.321 -1968.5506 0 1348900 -1968.6082 -1968.6082 -18.872291 592.6815 -164.85193 -484.44644 -1968.6082 0 1349000 -1968.6119 -1968.6119 -9.2757354 2.4505159 -40.825747 10.548025 -1968.6119 0 1349100 -1968.6119 -1968.6119 -4.6843001 -5.4292232 -2.823821 -5.7998563 -1968.6119 0 1349200 -1968.6119 -1968.6119 -4.7973775 -2.1245878 -6.1509689 -6.1165758 -1968.6119 0 1349300 -1968.6119 -1968.6119 -2.1745052 -4.0236461 -2.913479 0.41360971 -1968.6119 0 1349400 -1968.6119 -1968.6119 0.060034866 0.83147563 0.0094213654 -0.6607924 -1968.6119 0 1349500 -1968.6119 -1968.6119 0.16374214 0.069614897 0.29531672 0.1262948 -1968.6119 0 1349600 -1968.6119 -1968.6119 0.0014520236 0.0060754689 0.0089567073 -0.010676105 -1968.6119 0 1349700 -1968.6119 -1968.6119 -0.0030750355 -0.0069321389 -0.0032550005 0.00096203301 -1968.6119 0 1349781 -1968.6119 -1968.6119 -3.6476765e-06 5.4585619e-06 -6.2827876e-06 -1.0118804e-05 -1968.6119 0 Loop time of 2.76159 on 1 procs for 921 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 = -1968.55056644 -1968.61194295 -1968.61194295 Force two-norm initial, final = 14.488 3.28108e-08 Force max component initial, final = 13.3468 8.78051e-09 Final line search alpha, max atom move = 1 8.78051e-09 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0438 | 2.0438 | 2.0438 | 0.0 | 74.01 Neigh | 0.33616 | 0.33616 | 0.33616 | 0.0 | 12.17 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 3.92 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.04 Other | | 0.2721 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 1349781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349781 -1967.8138 -1967.8138 4613.205 -2304.401 2667.8711 13476.145 -1967.8138 0 1349800 -1967.8548 -1967.8548 2008.1317 6350.0958 1661.3073 -1987.008 -1967.8548 0 1349900 -1967.8615 -1967.8615 16.933128 -5.0550395 32.77098 23.083443 -1967.8615 0 1350000 -1967.8616 -1967.8616 2.1414623 -14.373614 11.135039 9.6629611 -1967.8616 0 1350100 -1967.8616 -1967.8616 3.0272293 -8.3470073 8.6762641 8.7524312 -1967.8616 0 1350200 -1967.8616 -1967.8616 0.47597159 0.49543203 0.50794475 0.42453799 -1967.8616 0 1350300 -1967.8616 -1967.8616 -0.019580747 0.10274523 0.011518305 -0.17300578 -1967.8616 0 1350400 -1967.8616 -1967.8616 -0.096924292 -0.13226983 0.047553024 -0.20605607 -1967.8616 0 1350500 -1967.8616 -1967.8616 -0.029222232 0.011425685 -0.036860129 -0.062232251 -1967.8616 0 1350600 -1967.8616 -1967.8616 -0.00012205422 -0.00017617725 -0.00020395641 1.3971004e-05 -1967.8616 0 1350700 -1967.8616 -1967.8616 3.439809e-07 1.9354634e-07 6.0006253e-07 2.3833384e-07 -1967.8616 0 1350753 -1967.8616 -1967.8616 3.5607929e-08 9.7202098e-08 1.9976982e-08 -1.0355294e-08 -1967.8616 0 Loop time of 3.12982 on 1 procs for 972 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 = -1967.81381768 -1967.86159649 -1967.86159649 Force two-norm initial, final = 12.6597 1.13712e-10 Force max component initial, final = 11.6981 8.44083e-11 Final line search alpha, max atom move = 1 8.44083e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.246 | 2.246 | 2.246 | 0.0 | 71.76 Neigh | 0.43102 | 0.43102 | 0.43102 | 0.0 | 13.77 Comm | 0.098004 | 0.098004 | 0.098004 | 0.0 | 3.13 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.03 Other | | 0.3535 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 195 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 : 1350753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350753 -1967.2155 -1967.2155 3726.0816 -1816.4201 2028.6671 10965.998 -1967.2155 0 1350800 -1967.2462 -1967.2462 274.95736 686.46117 -115.54753 253.95844 -1967.2462 0 1350900 -1967.2474 -1967.2474 34.531448 76.386279 -7.7158224 34.923889 -1967.2474 0 1351000 -1967.2474 -1967.2474 36.26676 30.850403 29.551995 48.397882 -1967.2474 0 1351100 -1967.2474 -1967.2474 4.1972691 4.9934363 -0.16935679 7.7677278 -1967.2474 0 1351200 -1967.2474 -1967.2474 -0.61586873 -1.2233626 -0.95815878 0.33391522 -1967.2474 0 1351300 -1967.2474 -1967.2474 -0.017027109 -0.039159645 0.029667373 -0.041589055 -1967.2474 0 1351400 -1967.2474 -1967.2474 0.062840464 0.06053113 0.080836468 0.047153794 -1967.2474 0 1351500 -1967.2474 -1967.2474 0.0013200906 0.0030436893 0.0013786637 -0.00046208121 -1967.2474 0 1351600 -1967.2474 -1967.2474 3.8592015e-05 4.5588812e-05 3.7434286e-05 3.2752947e-05 -1967.2474 0 1351700 -1967.2474 -1967.2474 3.0729805e-07 6.182505e-08 4.0495635e-07 4.5511274e-07 -1967.2474 0 1351747 -1967.2474 -1967.2474 -3.5202084e-08 -1.2393208e-07 -1.7427408e-08 3.5753238e-08 -1967.2474 0 Loop time of 2.50581 on 1 procs for 994 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 = -1967.2154659 -1967.24744679 -1967.24744679 Force two-norm initial, final = 10.2743 1.22731e-10 Force max component initial, final = 9.52192 1.07643e-10 Final line search alpha, max atom move = 1 1.07643e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7648 | 1.7648 | 1.7648 | 0.0 | 70.43 Neigh | 0.35959 | 0.35959 | 0.35959 | 0.0 | 14.35 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 4.97 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.04 Other | | 0.2554 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 232 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 : 1351747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351747 -1966.7695 -1966.7695 2868.3844 -1312.0614 1547.6681 8369.5466 -1966.7695 0 1351800 -1966.7872 -1966.7872 -42.649763 188.29657 -82.001665 -234.2442 -1966.7872 0 1351900 -1966.7878 -1966.7878 -60.014053 -0.91964333 -100.07287 -79.049647 -1966.7878 0 1352000 -1966.7878 -1966.7878 -16.1928 -9.5815554 -29.211985 -9.7848584 -1966.7878 0 1352100 -1966.7878 -1966.7878 -0.015292767 0.73432498 -0.42914696 -0.35105632 -1966.7878 0 1352200 -1966.7878 -1966.7878 -0.010044753 -0.027800644 0.055561711 -0.057895327 -1966.7878 0 1352300 -1966.7878 -1966.7878 0.0017127171 0.0064615529 0.0019146819 -0.0032380836 -1966.7878 0 1352400 -1966.7878 -1966.7878 0.00033848427 0.00065595883 -0.0003436145 0.00070310849 -1966.7878 0 1352500 -1966.7878 -1966.7878 2.3407114e-05 -4.8664221e-05 -1.2777896e-05 0.00013166346 -1966.7878 0 1352584 -1966.7878 -1966.7878 2.7035696e-08 -1.7130411e-08 -2.8434691e-09 1.0108097e-07 -1966.7878 0 Loop time of 2.48314 on 1 procs for 837 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 = -1966.76954949 -1966.78783467 -1966.78783467 Force two-norm initial, final = 7.81796 1.208e-10 Force max component initial, final = 7.26913 8.779e-11 Final line search alpha, max atom move = 1 8.779e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9441 | 1.9441 | 1.9441 | 0.0 | 78.29 Neigh | 0.21222 | 0.21222 | 0.21222 | 0.0 | 8.55 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 4.53 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.04 Other | | 0.213 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 154 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 : 1352584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352584 -1966.4828 -1966.4828 1816.6377 -941.23211 985.8286 5405.3168 -1966.4828 0 1352600 -1966.4892 -1966.4892 -381.07877 58.244377 -617.15238 -584.3283 -1966.4892 0 1352700 -1966.4904 -1966.4904 -11.49305 -12.285353 -16.153341 -6.040456 -1966.4904 0 1352800 -1966.4905 -1966.4905 1.585229 1.4359708 1.4865997 1.8331163 -1966.4905 0 1352900 -1966.4905 -1966.4905 0.035960763 1.1233045 -0.17910286 -0.83631935 -1966.4905 0 1353000 -1966.4905 -1966.4905 0.054935353 0.40805289 -0.10665682 -0.13659001 -1966.4905 0 1353100 -1966.4905 -1966.4905 0.00019774503 -0.0023273094 0.0062703298 -0.0033497853 -1966.4905 0 1353200 -1966.4905 -1966.4905 0.00020808094 0.00081426081 0.00011978528 -0.00030980326 -1966.4905 0 1353263 -1966.4905 -1966.4905 4.784174e-06 2.7616405e-06 4.9825402e-06 6.6083415e-06 -1966.4905 0 Loop time of 1.88829 on 1 procs for 679 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 = -1966.48275814 -1966.49045391 -1966.49045391 Force two-norm initial, final = 5.05759 1.14415e-08 Force max component initial, final = 4.69551 5.74051e-09 Final line search alpha, max atom move = 1 5.74051e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2962 | 1.2962 | 1.2962 | 0.0 | 68.65 Neigh | 0.33377 | 0.33377 | 0.33377 | 0.0 | 17.68 Comm | 0.082383 | 0.082383 | 0.082383 | 0.0 | 4.36 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.012478 | 0.012478 | 0.012478 | 0.0 | 0.66 Other | | 0.1632 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1353263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353263 -1966.3569 -1966.3569 831.92449 -351.55003 423.53959 2423.7839 -1966.3569 0 1353300 -1966.3583 -1966.3583 75.478249 97.286112 -39.418443 168.56708 -1966.3583 0 1353400 -1966.3584 -1966.3584 16.819265 -21.011784 49.210874 22.258705 -1966.3584 0 1353500 -1966.3584 -1966.3584 -5.7181116 -11.859472 0.19288762 -5.4877505 -1966.3584 0 1353600 -1966.3584 -1966.3584 0.86070955 0.20632229 -1.0676376 3.4434439 -1966.3584 0 1353700 -1966.3584 -1966.3584 -0.13678971 -0.17411379 -0.24727077 0.011015409 -1966.3584 0 1353800 -1966.3584 -1966.3584 0.030410597 0.067277345 -0.065549756 0.089504202 -1966.3584 0 1353900 -1966.3584 -1966.3584 -0.01514689 0.0015105971 -0.01540011 -0.031551156 -1966.3584 0 1354000 -1966.3584 -1966.3584 -0.0061238603 -0.0056020041 -0.0055196726 -0.0072499043 -1966.3584 0 1354100 -1966.3584 -1966.3584 -1.9402825e-06 -2.4603313e-06 -2.9823999e-06 -3.7811623e-07 -1966.3584 0 1354170 -1966.3584 -1966.3584 -1.556955e-07 1.2124115e-07 -4.5186724e-07 -1.364604e-07 -1966.3584 0 Loop time of 2.63314 on 1 procs for 907 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 = -1966.35688322 -1966.35844293 -1966.35844293 Force two-norm initial, final = 2.25486 4.28477e-10 Force max component initial, final = 2.10576 3.92598e-10 Final line search alpha, max atom move = 1 3.92598e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0005 | 2.0005 | 2.0005 | 0.0 | 75.97 Neigh | 0.25204 | 0.25204 | 0.25204 | 0.0 | 9.57 Comm | 0.097968 | 0.097968 | 0.097968 | 0.0 | 3.72 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.04 Other | | 0.2814 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1354170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354170 -1966.3912 -1966.3912 -245.33866 23.948254 -118.45801 -641.50623 -1966.3912 0 1354200 -1966.3913 -1966.3913 -2.6911695 10.959389 12.79476 -31.827657 -1966.3913 0 1354300 -1966.3913 -1966.3913 5.3065863 -12.252342 12.194763 15.977338 -1966.3913 0 1354400 -1966.3913 -1966.3913 -0.31441487 -3.2973962 -0.87081268 3.2249643 -1966.3913 0 1354500 -1966.3913 -1966.3913 0.025797379 0.059479946 0.068724393 -0.050812203 -1966.3913 0 1354600 -1966.3913 -1966.3913 -0.13567014 0.028739425 -0.29359008 -0.14215975 -1966.3913 0 1354700 -1966.3913 -1966.3913 -0.0083983604 -0.0043785503 -0.015091743 -0.0057247876 -1966.3913 0 1354800 -1966.3913 -1966.3913 -0.00063299755 -0.00097072065 -0.00041837397 -0.00050989802 -1966.3913 0 1354900 -1966.3913 -1966.3913 -6.3632253e-06 -6.4750204e-06 -6.5003994e-06 -6.1142561e-06 -1966.3913 0 1355000 -1966.3913 -1966.3913 -6.684266e-08 -5.4908343e-08 -8.0588091e-08 -6.5031545e-08 -1966.3913 0 1355059 -1966.3913 -1966.3913 2.2200341e-08 3.4631946e-08 4.4618152e-08 -1.2649074e-08 -1966.3913 0 Loop time of 2.8334 on 1 procs for 889 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 = -1966.39119476 -1966.39128768 -1966.39128768 Force two-norm initial, final = 0.586897 6.82902e-11 Force max component initial, final = 0.557365 3.87654e-11 Final line search alpha, max atom move = 1 3.87654e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2042 | 2.2042 | 2.2042 | 0.0 | 77.79 Neigh | 0.24254 | 0.24254 | 0.24254 | 0.0 | 8.56 Comm | 0.14569 | 0.14569 | 0.14569 | 0.0 | 5.14 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.04 Other | | 0.2397 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355059 -1966.5865 -1966.5865 -1150.3684 592.01157 -596.89018 -3446.2266 -1966.5865 0 1355100 -1966.5896 -1966.5896 179.59864 607.35416 111.58556 -180.14379 -1966.5896 0 1355200 -1966.5898 -1966.5898 5.2852853 47.929173 -21.458247 -10.615071 -1966.5898 0 1355300 -1966.5898 -1966.5898 -0.75628035 -0.0048528742 -1.1627187 -1.1012695 -1966.5898 0 1355400 -1966.5898 -1966.5898 0.58493667 -0.063116332 1.124338 0.69358835 -1966.5898 0 1355500 -1966.5898 -1966.5898 0.0013822889 0.016703921 0.0041032299 -0.016660285 -1966.5898 0 1355600 -1966.5898 -1966.5898 -0.0002161546 0.0024571246 -0.00089117067 -0.0022144178 -1966.5898 0 1355700 -1966.5898 -1966.5898 -2.0514979e-05 -7.1324068e-05 4.7440707e-06 5.0350608e-06 -1966.5898 0 1355800 -1966.5898 -1966.5898 3.063919e-06 2.5950866e-06 2.64181e-06 3.9548605e-06 -1966.5898 0 1355900 -1966.5898 -1966.5898 -7.4086257e-08 -1.2250484e-07 -1.0778565e-07 8.0317185e-09 -1966.5898 0 1355904 -1966.5898 -1966.5898 -1.4689212e-07 -1.0351275e-07 -4.4852458e-08 -2.9231115e-07 -1966.5898 0 Loop time of 2.33027 on 1 procs for 845 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 = -1966.58650416 -1966.58976431 -1966.58976431 Force two-norm initial, final = 3.21683 2.81445e-10 Force max component initial, final = 2.99416 2.53969e-10 Final line search alpha, max atom move = 1 2.53969e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9399 | 1.9399 | 1.9399 | 0.0 | 83.25 Neigh | 0.1395 | 0.1395 | 0.1395 | 0.0 | 5.99 Comm | 0.054585 | 0.054585 | 0.054585 | 0.0 | 2.34 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.04 Other | | 0.1951 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1355904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355904 -1966.9416 -1966.9416 -1959.8258 1141.8163 -1012.3278 -6008.9659 -1966.9416 0 1356000 -1966.9522 -1966.9522 5.3438032 -43.203709 -5.3740577 64.609176 -1966.9522 0 1356100 -1966.9523 -1966.9523 10.986687 -1.423946 21.14851 13.235497 -1966.9523 0 1356200 -1966.9523 -1966.9523 -7.6124427 12.539399 -12.297027 -23.0797 -1966.9523 0 1356300 -1966.9523 -1966.9523 -0.30177701 -0.10347134 -1.4591526 0.65729295 -1966.9523 0 1356400 -1966.9523 -1966.9523 -0.019614714 -0.010081304 -0.12092065 0.072157811 -1966.9523 0 1356500 -1966.9523 -1966.9523 -0.0011526595 -0.0088365461 0.00053023535 0.0048483321 -1966.9523 0 1356600 -1966.9523 -1966.9523 -0.00012271729 -6.0445592e-05 -0.0011139842 0.00080627789 -1966.9523 0 1356668 -1966.9523 -1966.9523 1.2613316e-07 3.0476022e-07 6.0211565e-07 -5.2847639e-07 -1966.9523 0 Loop time of 1.77195 on 1 procs for 764 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 = -1966.94162596 -1966.95228626 -1966.95228626 Force two-norm initial, final = 5.63628 2.02165e-09 Force max component initial, final = 5.22032 5.23023e-10 Final line search alpha, max atom move = 1 5.23023e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3533 | 1.3533 | 1.3533 | 0.0 | 76.38 Neigh | 0.15826 | 0.15826 | 0.15826 | 0.0 | 8.93 Comm | 0.064517 | 0.064517 | 0.064517 | 0.0 | 3.64 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.04 Other | | 0.1948 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1356668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356668 -1967.4535 -1967.4535 -2839.3615 1448.1105 -1449.6123 -8516.5827 -1967.4535 0 1356700 -1967.4729 -1967.4729 -138.27357 932.238 -753.57944 -593.47926 -1967.4729 0 1356800 -1967.475 -1967.475 -58.826683 66.046463 -110.74086 -131.78565 -1967.475 0 1356900 -1967.4751 -1967.4751 19.138408 51.647705 0.93016472 4.8373551 -1967.4751 0 1357000 -1967.4751 -1967.4751 -10.146116 -12.027864 4.55107 -22.961553 -1967.4751 0 1357100 -1967.4751 -1967.4751 0.55103091 0.29721852 0.59091687 0.76495735 -1967.4751 0 1357200 -1967.4751 -1967.4751 0.18066724 0.142441 0.011406433 0.38815429 -1967.4751 0 1357300 -1967.4751 -1967.4751 -0.0040355688 -0.0034017719 0.002780864 -0.011485798 -1967.4751 0 1357400 -1967.4751 -1967.4751 -4.2554746e-06 -0.00062095932 -0.00045064318 0.0010588361 -1967.4751 0 1357500 -1967.4751 -1967.4751 -5.1924207e-08 1.3848091e-07 -2.6272302e-07 -3.1530507e-08 -1967.4751 0 1357512 -1967.4751 -1967.4751 1.2482875e-07 1.4117025e-07 -1.7521699e-07 4.0853299e-07 -1967.4751 0 Loop time of 2.8684 on 1 procs for 844 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 = -1967.45345951 -1967.47510459 -1967.47510459 Force two-norm initial, final = 7.96571 4.77304e-10 Force max component initial, final = 7.39775 3.5487e-10 Final line search alpha, max atom move = 1 3.5487e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3816 | 2.3816 | 2.3816 | 0.0 | 83.03 Neigh | 0.23586 | 0.23586 | 0.23586 | 0.0 | 8.22 Comm | 0.074805 | 0.074805 | 0.074805 | 0.0 | 2.61 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.03 Other | | 0.175 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 155 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 : 1357512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357512 -1968.1105 -1968.1105 -3764.9682 1807.1008 -2064.3224 -11037.683 -1968.1105 0 1357600 -1968.1457 -1968.1457 -438.47262 -562.20836 -52.381612 -700.8279 -1968.1457 0 1357700 -1968.1462 -1968.1462 -8.0664585 4.4717821 22.713406 -51.384563 -1968.1462 0 1357800 -1968.1462 -1968.1462 2.5027372 -21.356934 26.037833 2.8273126 -1968.1462 0 1357900 -1968.1462 -1968.1462 0.39052546 -2.2730908 2.2507882 1.193879 -1968.1462 0 1358000 -1968.1462 -1968.1462 0.16305014 -0.86367055 0.53594038 0.8168806 -1968.1462 0 1358100 -1968.1462 -1968.1462 -0.7989273 -0.28801295 -0.57452679 -1.5342422 -1968.1462 0 1358200 -1968.1462 -1968.1462 -0.023881618 -0.18225614 -0.027753959 0.13836525 -1968.1462 0 1358300 -1968.1462 -1968.1462 -0.00033994735 0.013774477 -0.02241363 0.0076193111 -1968.1462 0 1358400 -1968.1462 -1968.1462 5.127161e-05 6.4015033e-05 9.0662953e-05 -8.6315625e-07 -1968.1462 0 1358500 -1968.1462 -1968.1462 -1.9452156e-07 -1.2337683e-08 1.7115585e-07 -7.4238284e-07 -1968.1462 0 1358505 -1968.1462 -1968.1462 3.0694648e-06 3.4414441e-06 2.6441587e-06 3.1227915e-06 -1968.1462 0 Loop time of 2.40266 on 1 procs for 993 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 = -1968.11053546 -1968.14620352 -1968.14620352 Force two-norm initial, final = 10.3206 4.64938e-09 Force max component initial, final = 9.58573 2.98777e-09 Final line search alpha, max atom move = 1 2.98777e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 72.86 Neigh | 0.34757 | 0.34757 | 0.34757 | 0.0 | 14.47 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 4.53 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.04 Other | | 0.1945 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 208 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 : 1358505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358505 -1968.893 -1968.893 -4406.5589 2149.9661 -2538.0273 -12831.615 -1968.893 0 1358600 -1968.9421 -1968.9421 -208.30694 -744.19102 -122.94579 242.21599 -1968.9421 0 1358700 -1968.9422 -1968.9422 4.6831093 20.357635 12.419578 -18.727886 -1968.9422 0 1358800 -1968.9422 -1968.9422 8.2401016 10.867919 0.78270745 13.069679 -1968.9422 0 1358900 -1968.9422 -1968.9422 -0.97725485 3.3593555 -1.2888368 -5.0022832 -1968.9422 0 1359000 -1968.9422 -1968.9422 0.17996738 0.11843302 0.32959989 0.091869239 -1968.9422 0 1359100 -1968.9422 -1968.9422 -0.010980691 -0.014214544 -0.0052225435 -0.013504985 -1968.9422 0 1359200 -1968.9422 -1968.9422 0.00024050418 -0.00070187586 0.00030783406 0.0011155543 -1968.9422 0 1359292 -1968.9422 -1968.9422 3.5001866e-07 -5.2521059e-07 3.5734714e-07 1.2179194e-06 -1968.9422 0 Loop time of 2.06326 on 1 procs for 787 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 = -1968.89296191 -1968.94223135 -1968.94223135 Force two-norm initial, final = 12.0307 1.20901e-09 Force max component initial, final = 11.1408 1.05747e-09 Final line search alpha, max atom move = 1 1.05747e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 76.08 Neigh | 0.22799 | 0.22799 | 0.22799 | 0.0 | 11.05 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 5.47 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.04 Other | | 0.1516 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359292 -1969.7595 -1969.7595 -4934.6583 2466.9242 -3081.3032 -14189.596 -1969.7595 0 1359300 -1969.8006 -1969.8006 2.2452058 -876.67613 4637.3367 -3753.9249 -1969.8006 0 1359400 -1969.8188 -1969.8188 -108.68341 -234.11379 -103.6162 11.679761 -1969.8188 0 1359500 -1969.819 -1969.819 -11.327884 -19.40002 -16.965644 2.382012 -1969.819 0 1359600 -1969.819 -1969.819 6.6574158 17.865104 -2.5471374 4.654281 -1969.819 0 1359700 -1969.819 -1969.819 0.27597319 -1.6012344 1.2205538 1.2086002 -1969.819 0 1359800 -1969.819 -1969.819 -0.074155856 0.44870204 -0.08783718 -0.58333243 -1969.819 0 1359900 -1969.819 -1969.819 0.24656519 0.69931751 0.30279665 -0.26241859 -1969.819 0 1360000 -1969.819 -1969.819 -0.015813642 -0.042279849 -0.00038231189 -0.0047787653 -1969.819 0 1360068 -1969.819 -1969.819 -0.0029884205 -0.0025031229 0.024833441 -0.03129558 -1969.819 0 Loop time of 2.71416 on 1 procs for 776 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 = -1969.75949683 -1969.8189638 -1969.8189638 Force two-norm initial, final = 13.3432 3.57687e-05 Force max component initial, final = 12.316 2.71648e-05 Final line search alpha, max atom move = 1 2.71648e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7695 | 1.7695 | 1.7695 | 0.0 | 65.20 Neigh | 0.5497 | 0.5497 | 0.5497 | 0.0 | 20.25 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 3.81 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.04 Other | | 0.2904 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 1360068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360068 -1970.6356 -1970.6356 -4671.4935 2929.0301 -3284.1985 -13659.312 -1970.6356 0 1360100 -1970.6891 -1970.6891 -369.84161 107.90131 -979.48128 -237.94485 -1970.6891 0 1360200 -1970.6934 -1970.6934 -254.14211 -124.4384 -169.40589 -468.58203 -1970.6934 0 1360300 -1970.6935 -1970.6935 21.213559 5.0058294 36.190077 22.44477 -1970.6935 0 1360400 -1970.6935 -1970.6935 -2.3289657 -4.9729495 -1.8641767 -0.14977091 -1970.6935 0 1360500 -1970.6935 -1970.6935 -2.4504159 -6.3077062 5.7965529 -6.8400943 -1970.6935 0 1360600 -1970.6935 -1970.6935 0.0080197889 0.60704916 0.72345191 -1.3064417 -1970.6935 0 1360700 -1970.6935 -1970.6935 0.044721223 -0.30761826 -0.50259781 0.94437974 -1970.6935 0 1360800 -1970.6935 -1970.6935 -0.021063162 -0.02475527 -0.0346843 -0.0037499153 -1970.6935 0 1360900 -1970.6935 -1970.6935 -4.8736167e-05 -6.1490911e-05 -4.0446719e-05 -4.4270871e-05 -1970.6935 0 1361000 -1970.6935 -1970.6935 1.7361993e-07 2.8080909e-07 -8.3331824e-08 3.2338253e-07 -1970.6935 0 1361080 -1970.6935 -1970.6935 5.8565418e-09 -9.4572297e-10 1.7996254e-08 5.1909427e-10 -1970.6935 0 Loop time of 3.38327 on 1 procs for 1012 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 = -1970.63559295 -1970.69348212 -1970.69348212 Force two-norm initial, final = 13.0178 2.35155e-11 Force max component initial, final = 11.8518 1.56116e-11 Final line search alpha, max atom move = 1 1.56116e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3593 | 2.3593 | 2.3593 | 0.0 | 69.73 Neigh | 0.5501 | 0.5501 | 0.5501 | 0.0 | 16.26 Comm | 0.12371 | 0.12371 | 0.12371 | 0.0 | 3.66 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.04 Other | | 0.3487 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1361080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361080 -1971.3949 -1971.3949 -4066.1747 3094.9428 -3495.2314 -11798.236 -1971.3949 0 1361100 -1971.4318 -1971.4318 -192.42307 523.20782 -867.09195 -233.38508 -1971.4318 0 1361200 -1971.4375 -1971.4375 227.19956 -19.313763 475.23158 225.68087 -1971.4375 0 1361300 -1971.4375 -1971.4375 6.3671509 7.0545564 6.8668574 5.1800389 -1971.4375 0 1361400 -1971.4375 -1971.4375 2.3652942 3.8377607 1.9740061 1.2841157 -1971.4375 0 1361500 -1971.4375 -1971.4375 -0.25089825 0.22188999 -0.90733021 -0.067254532 -1971.4375 0 1361600 -1971.4375 -1971.4375 -0.0051611813 -0.037745674 0.042602607 -0.020340477 -1971.4375 0 1361700 -1971.4375 -1971.4375 -2.0558846e-05 -1.9898888e-05 2.4541946e-05 -6.6319595e-05 -1971.4375 0 1361800 -1971.4375 -1971.4375 -6.7337682e-08 -2.9151215e-07 2.2859656e-08 6.6639449e-08 -1971.4375 0 1361875 -1971.4375 -1971.4375 9.9519518e-08 1.2108595e-07 -1.4262994e-07 3.2010254e-07 -1971.4375 0 Loop time of 2.5193 on 1 procs for 795 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 = -1971.39488816 -1971.43754759 -1971.43754759 Force two-norm initial, final = 11.4795 3.46727e-10 Force max component initial, final = 10.2339 2.77678e-10 Final line search alpha, max atom move = 1 2.77678e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5857 | 1.5857 | 1.5857 | 0.0 | 62.94 Neigh | 0.59275 | 0.59275 | 0.59275 | 0.0 | 23.53 Comm | 0.10318 | 0.10318 | 0.10318 | 0.0 | 4.10 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.04 Other | | 0.2365 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1361875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361875 -1971.8674 -1971.8674 -2388.1419 3331.8576 -3382.5563 -7113.7271 -1971.8674 0 1361900 -1971.8819 -1971.8819 -633.40846 -693.15073 -633.2888 -573.78584 -1971.8819 0 1362000 -1971.8834 -1971.8834 11.557638 0.89108312 -0.53328776 34.315117 -1971.8834 0 1362100 -1971.8834 -1971.8834 -8.0535692 -40.903006 32.500522 -15.758224 -1971.8834 0 1362200 -1971.8834 -1971.8834 4.5313227 9.5010473 -1.5481238 5.6410445 -1971.8834 0 1362300 -1971.8834 -1971.8834 -0.060973079 0.78222212 -0.42206693 -0.54307443 -1971.8834 0 1362400 -1971.8834 -1971.8834 0.019429901 -0.019026149 0.02688317 0.050432683 -1971.8834 0 1362500 -1971.8834 -1971.8834 -0.00044596505 -0.00023943636 -0.00075549622 -0.00034296256 -1971.8834 0 1362600 -1971.8834 -1971.8834 -1.0445201e-06 1.6618259e-06 -4.7856828e-06 -9.7034794e-09 -1971.8834 0 1362700 -1971.8834 -1971.8834 -3.7737873e-07 -8.5367778e-07 7.2582906e-08 -3.5104131e-07 -1971.8834 0 1362737 -1971.8834 -1971.8834 9.2313554e-08 -5.0542358e-08 2.1527833e-07 1.1220469e-07 -1971.8834 0 Loop time of 2.62431 on 1 procs for 862 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 = -1971.86737306 -1971.88341173 -1971.88341173 Force two-norm initial, final = 7.68491 3.06756e-10 Force max component initial, final = 6.16889 1.86684e-10 Final line search alpha, max atom move = 1 1.86684e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9525 | 1.9525 | 1.9525 | 0.0 | 74.40 Neigh | 0.32959 | 0.32959 | 0.32959 | 0.0 | 12.56 Comm | 0.08803 | 0.08803 | 0.08803 | 0.0 | 3.35 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.04 Other | | 0.253 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1362737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362737 -1971.8723 -1971.8723 119.35102 3283.6304 -2933.5427 7.9653982 -1971.8723 0 1362800 -1971.8727 -1971.8727 0.043891776 0.94548468 -0.84992587 0.036116513 -1971.8727 0 1362900 -1971.8727 -1971.8727 0.075190548 0.060024275 0.082271087 0.083276281 -1971.8727 0 1362973 -1971.8727 -1971.8727 -0.0080538991 -0.006058566 -0.0093476624 -0.0087554687 -1971.8727 0 Loop time of 0.686687 on 1 procs for 236 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 = -1971.87231823 -1971.87267455 -1971.87267455 Force two-norm initial, final = 3.81779 1.26128e-05 Force max component initial, final = 2.84708 8.10601e-06 Final line search alpha, max atom move = 1 8.10601e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57587 | 0.57587 | 0.57587 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027601 | 0.027601 | 0.027601 | 0.0 | 4.02 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.04 Other | | 0.08293 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362973 -1971.3177 -1971.3177 3144.4391 2891.6412 -2231.2714 8772.9474 -1971.3177 0 1363000 -1971.3372 -1971.3372 329.49649 841.65717 -468.35418 615.18649 -1971.3372 0 1363100 -1971.3394 -1971.3394 -142.14103 -90.420336 -143.4944 -192.50836 -1971.3394 0 1363200 -1971.3395 -1971.3395 -0.82159721 -4.5687704 3.2172595 -1.1132808 -1971.3395 0 1363300 -1971.3395 -1971.3395 1.6012895 3.7127643 -0.73312291 1.824227 -1971.3395 0 1363400 -1971.3395 -1971.3395 -0.31252819 -1.3843518 -0.030307076 0.47707427 -1971.3395 0 1363500 -1971.3395 -1971.3395 -1.1576224 -1.5400264 -2.1351137 0.20227278 -1971.3395 0 1363600 -1971.3395 -1971.3395 -0.942337 -0.94085297 -1.6952209 -0.1909371 -1971.3395 0 1363700 -1971.3395 -1971.3395 0.20614172 -3.2210913 1.2824946 2.5570218 -1971.3395 0 1363800 -1971.3395 -1971.3395 -0.092571314 -0.32217813 -0.36462155 0.40908574 -1971.3395 0 1363900 -1971.3395 -1971.3395 0.00076490317 0.0036764344 -0.0023410598 0.00095933497 -1971.3395 0 1364000 -1971.3395 -1971.3395 -6.7222394e-06 -8.6836848e-06 -2.9385446e-06 -8.5444889e-06 -1971.3395 0 1364100 -1971.3395 -1971.3395 6.4298879e-08 7.7881319e-07 4.388685e-08 -6.298034e-07 -1971.3395 0 1364111 -1971.3395 -1971.3395 -5.1544999e-08 -1.4734025e-07 1.2523495e-07 -1.3252969e-07 -1971.3395 0 Loop time of 3.31888 on 1 procs for 1138 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 = -1971.31766068 -1971.33945959 -1971.33945959 Force two-norm initial, final = 8.60923 4.46047e-10 Force max component initial, final = 7.60666 1.2777e-10 Final line search alpha, max atom move = 1 1.2777e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5659 | 2.5659 | 2.5659 | 0.0 | 77.31 Neigh | 0.39829 | 0.39829 | 0.39829 | 0.0 | 12.00 Comm | 0.083562 | 0.083562 | 0.083562 | 0.0 | 2.52 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.04 Other | | 0.2695 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1364111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364111 -1970.2787 -1970.2787 6057.9271 2240.8056 -1318.0145 17250.99 -1970.2787 0 1364200 -1970.3566 -1970.3566 -14.403072 -879.69229 173.7379 662.74517 -1970.3566 0 1364300 -1970.3572 -1970.3572 0.72372279 -19.715563 5.0228909 16.86384 -1970.3572 0 1364400 -1970.3572 -1970.3572 -8.6368432 -13.212612 -1.0337947 -11.664123 -1970.3572 0 1364500 -1970.3572 -1970.3572 -2.8791646 -3.4871598 -2.9139094 -2.2364245 -1970.3572 0 1364600 -1970.3572 -1970.3572 1.6624378 0.50024375 3.3578312 1.1292383 -1970.3572 0 1364700 -1970.3572 -1970.3572 -0.72194991 0.11318927 -0.45344361 -1.8255954 -1970.3572 0 1364800 -1970.3572 -1970.3572 -0.12563846 -0.17414073 -0.2214676 0.018692969 -1970.3572 0 1364900 -1970.3572 -1970.3572 -0.00066380193 0.001892917 0.00060184278 -0.0044861656 -1970.3572 0 1365000 -1970.3572 -1970.3572 -0.00028320635 -0.00021243058 -0.00026545455 -0.00037173391 -1970.3572 0 1365056 -1970.3572 -1970.3572 -0.00037024673 -0.00048578954 -0.00052887153 -9.6079125e-05 -1970.3572 0 Loop time of 2.57079 on 1 procs for 945 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 = -1970.27872532 -1970.35719872 -1970.35719872 Force two-norm initial, final = 15.8905 6.30688e-07 Force max component initial, final = 14.9603 4.58818e-07 Final line search alpha, max atom move = 1 4.58818e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8893 | 1.8893 | 1.8893 | 0.0 | 73.49 Neigh | 0.40613 | 0.40613 | 0.40613 | 0.0 | 15.80 Comm | 0.087959 | 0.087959 | 0.087959 | 0.0 | 3.42 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.04 Other | | 0.1863 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1365056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365056 -1968.9556 -1968.9556 8081.0635 1294.1641 -484.65619 23433.682 -1968.9556 0 1365100 -1969.0851 -1969.0851 1317.635 49.366208 2528.6169 1374.9218 -1969.0851 0 1365200 -1969.092 -1969.092 -92.622969 -58.572953 -118.46973 -100.82623 -1969.092 0 1365300 -1969.0921 -1969.0921 38.043841 76.816941 64.527587 -27.213006 -1969.0921 0 1365400 -1969.0921 -1969.0921 11.091954 -4.3059261 -5.8487576 43.430546 -1969.0921 0 1365500 -1969.0921 -1969.0921 0.011964369 -0.058859564 0.065205749 0.029546922 -1969.0921 0 1365600 -1969.0921 -1969.0921 -0.023627339 0.047761465 -0.013020749 -0.10562273 -1969.0921 0 1365700 -1969.0921 -1969.0921 -0.0095631621 0.015283505 -0.013055039 -0.030917952 -1969.0921 0 1365800 -1969.0921 -1969.0921 -6.7467281e-06 -9.5063211e-06 -3.9378147e-06 -6.7960484e-06 -1969.0921 0 1365833 -1969.0921 -1969.0921 2.1799511e-08 -4.7229702e-08 3.5237836e-08 7.7390397e-08 -1969.0921 0 Loop time of 2.81249 on 1 procs for 777 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 = -1968.95555409 -1969.0921447 -1969.0921447 Force two-norm initial, final = 21.3782 1.26721e-10 Force max component initial, final = 20.329 6.71313e-11 Final line search alpha, max atom move = 1 6.71313e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8519 | 1.8519 | 1.8519 | 0.0 | 65.85 Neigh | 0.55922 | 0.55922 | 0.55922 | 0.0 | 19.88 Comm | 0.16798 | 0.16798 | 0.16798 | 0.0 | 5.97 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.03 Other | | 0.2322 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 244 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 : 1365833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365833 -1967.5523 -1967.5523 8798.8068 190.82386 53.689102 26151.908 -1967.5523 0 1365900 -1967.7146 -1967.7146 -122.92792 11.008561 -158.12702 -221.66529 -1967.7146 0 1366000 -1967.7189 -1967.7189 -101.68068 -119.45521 -35.981005 -149.60583 -1967.7189 0 1366100 -1967.7189 -1967.7189 14.04194 4.5564271 11.029683 26.539709 -1967.7189 0 1366200 -1967.7189 -1967.7189 -0.23542206 1.0095153 0.80117056 -2.5169521 -1967.7189 0 1366300 -1967.719 -1967.719 -14.81763 -50.991885 4.6345792 1.9044152 -1967.719 0 1366400 -1967.719 -1967.719 -0.51642572 0.0059351337 -1.8823889 0.32717659 -1967.719 0 1366500 -1967.719 -1967.719 0.64462631 0.81490176 1.4239978 -0.30502067 -1967.719 0 1366585 -1967.719 -1967.719 -0.04052899 -0.26249098 0.2228766 -0.081972593 -1967.719 0 Loop time of 2.69794 on 1 procs for 752 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 = -1967.55227808 -1967.71895073 -1967.71895073 Force two-norm initial, final = 23.8235 0.000384773 Force max component initial, final = 22.6976 0.000227966 Final line search alpha, max atom move = 1 0.000227966 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9048 | 1.9048 | 1.9048 | 0.0 | 70.60 Neigh | 0.52347 | 0.52347 | 0.52347 | 0.0 | 19.40 Comm | 0.074579 | 0.074579 | 0.074579 | 0.0 | 2.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.03 Other | | 0.194 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 260 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366585 -1966.2016 -1966.2016 8824.1817 -458.24451 349.51883 26581.271 -1966.2016 0 1366600 -1966.3453 -1966.3453 -1780.3739 -1123.4911 -2141.7621 -2075.8686 -1966.3453 0 1366700 -1966.3677 -1966.3677 65.861894 18.895314 190.31027 -11.619905 -1966.3677 0 1366800 -1966.3688 -1966.3688 -65.669262 -59.088922 -98.362837 -39.556027 -1966.3688 0 1366900 -1966.3689 -1966.3689 4.356999 8.0780787 5.9078251 -0.91490691 -1966.3689 0 1367000 -1966.3689 -1966.3689 3.4716242 1.0626709 4.6402391 4.7119625 -1966.3689 0 1367100 -1966.3689 -1966.3689 2.1782199 5.3151615 2.6789448 -1.4594467 -1966.3689 0 1367200 -1966.3689 -1966.3689 1.1612624 2.5661485 2.294389 -1.3767504 -1966.3689 0 1367248 -1966.3689 -1966.3689 0.13177426 0.038040251 -0.22460131 0.58188383 -1966.3689 0 Loop time of 1.9043 on 1 procs for 663 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 = -1966.20160238 -1966.36886096 -1966.36886096 Force two-norm initial, final = 24.1932 0.000658606 Force max component initial, final = 23.0823 0.000505259 Final line search alpha, max atom move = 1 0.000505259 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2275 | 1.2275 | 1.2275 | 0.0 | 64.46 Neigh | 0.41333 | 0.41333 | 0.41333 | 0.0 | 21.71 Comm | 0.062083 | 0.062083 | 0.062083 | 0.0 | 3.26 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.04 Other | | 0.2003 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 224 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 : 1367248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367248 -1964.9712 -1964.9712 8242.7418 -960.63168 537.81507 25151.042 -1964.9712 0 1367300 -1965.1142 -1965.1142 476.52235 32.987141 842.72354 553.85635 -1965.1142 0 1367400 -1965.1194 -1965.1194 6.9946314 -64.857695 14.840318 71.001271 -1965.1194 0 1367500 -1965.1196 -1965.1196 4.1382812 3.3627633 5.9947956 3.0572846 -1965.1196 0 1367600 -1965.1196 -1965.1196 1.2296937 2.1315257 2.3955114 -0.83795589 -1965.1196 0 1367700 -1965.1196 -1965.1196 -2.3920458 22.582552 -14.517726 -15.240963 -1965.1196 0 1367800 -1965.1196 -1965.1196 -1.1616892 -1.7103806 0.39058704 -2.1652741 -1965.1196 0 1367900 -1965.1196 -1965.1196 2.2311193 3.9527972 3.1083778 -0.36781694 -1965.1196 0 1368000 -1965.1196 -1965.1196 -0.04033713 0.007584835 -0.15355594 0.024959719 -1965.1196 0 1368100 -1965.1196 -1965.1196 0.10629516 0.1386088 0.013652431 0.16662425 -1965.1196 0 1368200 -1965.1196 -1965.1196 0.012577125 0.0046654723 -0.00085467679 0.033920578 -1965.1196 0 1368300 -1965.1196 -1965.1196 0.014379706 0.018534964 0.0079330335 0.016671119 -1965.1196 0 1368400 -1965.1196 -1965.1196 -3.3329007e-05 -0.00023620139 0.00013331219 2.9021824e-06 -1965.1196 0 1368449 -1965.1196 -1965.1196 -1.3779843e-07 7.9318402e-08 -2.5900384e-07 -2.3370984e-07 -1965.1196 0 Loop time of 3.07313 on 1 procs for 1201 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 = -1964.97120838 -1965.11960376 -1965.11960376 Force two-norm initial, final = 22.8884 5.92904e-10 Force max component initial, final = 21.852 2.25136e-10 Final line search alpha, max atom move = 1 2.25136e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.397 | 2.397 | 2.397 | 0.0 | 78.00 Neigh | 0.29907 | 0.29907 | 0.29907 | 0.0 | 9.73 Comm | 0.091932 | 0.091932 | 0.091932 | 0.0 | 2.99 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.05 Other | | 0.2833 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 201 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 : 1368449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368449 -1965.5078 -1965.5078 -2371.6586 -510.66922 636.76432 -7241.0709 -1965.5078 0 1368500 -1965.5216 -1965.5216 44.28203 85.215842 -80.930675 128.56092 -1965.5216 0 1368600 -1965.5222 -1965.5222 -8.2613306 -7.337363 -19.772856 2.3262275 -1965.5222 0 1368700 -1965.5222 -1965.5222 4.0731871 21.069676 -7.9176187 -0.93249656 -1965.5222 0 1368800 -1965.5222 -1965.5222 -1.0993588 -1.306164 0.044784436 -2.0366967 -1965.5222 0 1368900 -1965.5222 -1965.5222 -0.88717745 -0.63834506 -1.4448015 -0.57838573 -1965.5222 0 1369000 -1965.5222 -1965.5222 -0.00066978215 0.001628456 0.0042284662 -0.0078662686 -1965.5222 0 1369100 -1965.5222 -1965.5222 -1.3631622e-06 -1.3453804e-06 -4.1266782e-07 -2.3314384e-06 -1965.5222 0 1369177 -1965.5222 -1965.5222 2.900396e-07 -4.4640126e-08 1.5100424e-07 7.6375469e-07 -1965.5222 0 Loop time of 2.06884 on 1 procs for 728 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 = -1965.50776507 -1965.52218066 -1965.52218066 Force two-norm initial, final = 6.61198 7.10286e-10 Force max component initial, final = 6.29461 6.63933e-10 Final line search alpha, max atom move = 1 6.63933e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5539 | 1.5539 | 1.5539 | 0.0 | 75.11 Neigh | 0.22785 | 0.22785 | 0.22785 | 0.0 | 11.01 Comm | 0.10048 | 0.10048 | 0.10048 | 0.0 | 4.86 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.05 Other | | 0.1854 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1369177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369177 -1964.2998 -1964.2998 7378.1482 -1269.3169 781.82292 22621.939 -1964.2998 0 1369200 -1964.4057 -1964.4057 74.511932 487.59335 523.30841 -787.36597 -1964.4057 0 1369300 -1964.4182 -1964.4182 -178.8497 -331.94925 -115.05534 -89.544513 -1964.4182 0 1369400 -1964.4187 -1964.4187 -8.8595641 -7.0420002 -1.0352444 -18.501448 -1964.4187 0 1369500 -1964.4187 -1964.4187 -0.39869779 3.2282575 -1.798889 -2.6254618 -1964.4187 0 1369600 -1964.4187 -1964.4187 -1.7346101 -2.1621263 -3.023464 -0.018240078 -1964.4187 0 1369700 -1964.4187 -1964.4187 -1.5393092 -1.2130775 -1.1219209 -2.2829292 -1964.4187 0 1369800 -1964.4187 -1964.4187 -0.0050204882 -0.42631327 0.31051619 0.10073562 -1964.4187 0 1369900 -1964.4187 -1964.4187 0.007649073 0.17194666 -0.20130592 0.052306471 -1964.4187 0 1370000 -1964.4187 -1964.4187 -0.00036722347 0.00065222124 0.0012825925 -0.0030364841 -1964.4187 0 1370100 -1964.4187 -1964.4187 2.189396e-05 -0.00010461496 -2.8865989e-05 0.00019916282 -1964.4187 0 1370200 -1964.4187 -1964.4187 2.2454826e-06 3.302127e-06 3.7307473e-06 -2.9642637e-07 -1964.4187 0 1370221 -1964.4187 -1964.4187 4.6397806e-06 1.373993e-06 6.5999704e-06 5.9453783e-06 -1964.4187 0 Loop time of 2.38451 on 1 procs for 1044 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.2997829 -1964.41866875 -1964.41866875 Force two-norm initial, final = 20.5831 7.86638e-09 Force max component initial, final = 19.6616 5.73879e-09 Final line search alpha, max atom move = 1 5.73879e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7541 | 1.7541 | 1.7541 | 0.0 | 73.56 Neigh | 0.28731 | 0.28731 | 0.28731 | 0.0 | 12.05 Comm | 0.090361 | 0.090361 | 0.090361 | 0.0 | 3.79 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.05 Other | | 0.2512 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1370221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370221 -1963.3792 -1963.3792 6227.9464 -1452.6504 656.16445 19480.325 -1963.3792 0 1370300 -1963.4669 -1963.4669 356.2983 924.12195 -350.85528 495.62822 -1963.4669 0 1370400 -1963.4689 -1963.4689 -62.706394 -35.397188 -52.762729 -99.959266 -1963.4689 0 1370500 -1963.4689 -1963.4689 -5.2652127 -3.2976848 -3.7400476 -8.7579056 -1963.4689 0 1370600 -1963.4689 -1963.4689 16.565394 2.6839513 10.484192 36.528038 -1963.4689 0 1370700 -1963.4689 -1963.4689 -0.24476239 -0.74797382 0.70368032 -0.68999368 -1963.4689 0 1370800 -1963.4689 -1963.4689 0.15609613 0.30249867 -0.56248393 0.72827365 -1963.4689 0 1370900 -1963.4689 -1963.4689 -0.0092891666 0.0068651253 -0.041149266 0.0064166406 -1963.4689 0 1371000 -1963.4689 -1963.4689 -0.0022423508 -0.0066633576 -0.0022921074 0.0022284126 -1963.4689 0 1371100 -1963.4689 -1963.4689 -0.00010223727 -2.1827448e-05 -0.00017930367 -0.00010558071 -1963.4689 0 1371153 -1963.4689 -1963.4689 1.1819381e-06 -9.8364444e-06 3.4151821e-05 -2.0769562e-05 -1963.4689 0 Loop time of 2.71847 on 1 procs for 932 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 = -1963.37921117 -1963.46887658 -1963.46887658 Force two-norm initial, final = 17.7504 3.5915e-08 Force max component initial, final = 16.9394 2.97084e-08 Final line search alpha, max atom move = 1 2.97084e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0288 | 2.0288 | 2.0288 | 0.0 | 74.63 Neigh | 0.31329 | 0.31329 | 0.31329 | 0.0 | 11.52 Comm | 0.096655 | 0.096655 | 0.096655 | 0.0 | 3.56 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.04 Other | | 0.2782 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1371153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371153 -1962.614 -1962.614 5157.9082 -1409.4801 586.31049 16296.894 -1962.614 0 1371200 -1962.6739 -1962.6739 -118.46502 -326.69346 -325.74139 297.0398 -1962.6739 0 1371300 -1962.6775 -1962.6775 -3.4253616 -14.621322 -4.5278409 8.8730784 -1962.6775 0 1371400 -1962.6776 -1962.6776 -4.4890018 -4.1051453 -6.2030881 -3.1587721 -1962.6776 0 1371500 -1962.6776 -1962.6776 -1.5667628 -1.6596138 -1.513484 -1.5271904 -1962.6776 0 1371600 -1962.6776 -1962.6776 0.084460032 -0.52200543 0.37567533 0.3997102 -1962.6776 0 1371700 -1962.6776 -1962.6776 0.13383389 0.10211385 0.33561685 -0.036229043 -1962.6776 0 1371800 -1962.6776 -1962.6776 -0.074766685 0.04028976 -0.21480581 -0.049784006 -1962.6776 0 1371900 -1962.6776 -1962.6776 -0.0031614009 -0.0043880785 -0.0015607303 -0.0035353939 -1962.6776 0 1372000 -1962.6776 -1962.6776 1.8619363e-07 3.0639105e-07 1.0114562e-06 -7.5926634e-07 -1962.6776 0 1372100 -1962.6776 -1962.6776 -1.0441378e-07 -1.8527129e-07 -1.7998754e-07 5.201749e-08 -1962.6776 0 1372107 -1962.6776 -1962.6776 1.3892107e-08 1.2019394e-08 2.8223983e-09 2.6834529e-08 -1962.6776 0 Loop time of 2.65691 on 1 procs for 954 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 = -1962.61404013 -1962.67757741 -1962.67757741 Force two-norm initial, final = 14.8609 5.64419e-11 Force max component initial, final = 14.1772 2.3344e-11 Final line search alpha, max atom move = 1 2.3344e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8362 | 1.8362 | 1.8362 | 0.0 | 69.11 Neigh | 0.52885 | 0.52885 | 0.52885 | 0.0 | 19.90 Comm | 0.094711 | 0.094711 | 0.094711 | 0.0 | 3.56 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.04 Other | | 0.1957 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 210 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 : 1372107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372107 -1962.0023 -1962.0023 4179.5248 -1156.2628 525.11355 13169.724 -1962.0023 0 1372200 -1962.0436 -1962.0436 92.901477 -1267.5399 1075.1978 471.04648 -1962.0436 0 1372300 -1962.044 -1962.044 1.0116843 7.6991756 -22.009832 17.345709 -1962.044 0 1372400 -1962.044 -1962.044 0.61669553 -5.358286 19.767041 -12.558669 -1962.044 0 1372500 -1962.044 -1962.044 1.3667898 -1.45936 -1.6210735 7.180803 -1962.044 0 1372600 -1962.044 -1962.044 0.47551049 0.4523109 0.10040223 0.87381833 -1962.044 0 1372700 -1962.044 -1962.044 -0.044020378 -0.12632506 0.0077396924 -0.013475769 -1962.044 0 1372800 -1962.044 -1962.044 0.0011427051 0.010901511 -0.013620398 0.006147002 -1962.044 0 1372900 -1962.044 -1962.044 -1.4531145e-05 3.8185429e-05 -6.2677153e-05 -1.910171e-05 -1962.044 0 1373000 -1962.044 -1962.044 5.5545137e-08 5.0608982e-07 1.2196061e-10 -3.3957637e-07 -1962.044 0 1373020 -1962.044 -1962.044 -1.6073396e-08 -3.5618074e-08 -9.2201804e-09 -3.3819326e-09 -1962.044 0 Loop time of 2.57785 on 1 procs for 913 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 = -1962.00233069 -1962.04400973 -1962.04400973 Force two-norm initial, final = 12.0035 4.60192e-11 Force max component initial, final = 11.4609 3.10068e-11 Final line search alpha, max atom move = 1 3.10068e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9624 | 1.9624 | 1.9624 | 0.0 | 76.13 Neigh | 0.33128 | 0.33128 | 0.33128 | 0.0 | 12.85 Comm | 0.09268 | 0.09268 | 0.09268 | 0.0 | 3.60 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.04 Other | | 0.1903 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1373020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373020 -1961.5396 -1961.5396 3117.5362 -963.97456 362.88288 9953.7004 -1961.5396 0 1373100 -1961.5635 -1961.5635 -14.772743 -44.745983 -19.249855 19.677609 -1961.5635 0 1373200 -1961.5637 -1961.5637 -46.661773 -56.48904 -83.290766 -0.20551288 -1961.5637 0 1373300 -1961.5638 -1961.5638 -1.6548286 -15.974322 9.6769351 1.3329009 -1961.5638 0 1373400 -1961.5638 -1961.5638 4.0511169 -1.7553119 1.1901203 12.718542 -1961.5638 0 1373500 -1961.5638 -1961.5638 0.53918469 -0.014696455 0.3812148 1.2510357 -1961.5638 0 1373554 -1961.5638 -1961.5638 0.054525225 -0.088224556 0.005520784 0.24627945 -1961.5638 0 Loop time of 1.73956 on 1 procs for 534 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 = -1961.53957708 -1961.56375393 -1961.56375393 Force two-norm initial, final = 9.07682 0.000274858 Force max component initial, final = 8.66478 0.000214388 Final line search alpha, max atom move = 1 0.000214388 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 65.37 Neigh | 0.37127 | 0.37127 | 0.37127 | 0.0 | 21.34 Comm | 0.063851 | 0.063851 | 0.063851 | 0.0 | 3.67 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.04 Other | | 0.1665 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1373554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373554 -1961.2209 -1961.2209 2147.4211 -747.7357 314.2982 6875.7009 -1961.2209 0 1373600 -1961.232 -1961.232 -248.33729 -239.53184 -261.8019 -243.67813 -1961.232 0 1373700 -1961.2325 -1961.2325 10.87703 6.0643941 -3.7021019 30.268799 -1961.2325 0 1373800 -1961.2325 -1961.2325 -3.2269715 -9.2023087 4.6913218 -5.1699277 -1961.2325 0 1373900 -1961.2325 -1961.2325 1.0948111 -1.0878461 0.98854847 3.3837309 -1961.2325 0 1374000 -1961.2325 -1961.2325 -0.33297322 0.066275402 0.10302604 -1.1682211 -1961.2325 0 1374091 -1961.2325 -1961.2325 -0.028136915 -0.096611877 -0.08621624 0.098417373 -1961.2325 0 Loop time of 1.25977 on 1 procs for 537 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 = -1961.22087803 -1961.23251975 -1961.23251975 Force two-norm initial, final = 6.27556 0.000163873 Force max component initial, final = 5.98674 8.5693e-05 Final line search alpha, max atom move = 1 8.5693e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86138 | 0.86138 | 0.86138 | 0.0 | 68.38 Neigh | 0.23298 | 0.23298 | 0.23298 | 0.0 | 18.49 Comm | 0.050446 | 0.050446 | 0.050446 | 0.0 | 4.00 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.04 Other | | 0.1143 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59888 ave 59888 max 59888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59888 Ave neighs/atom = 516.276 Neighbor list builds = 154 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 : 1374091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374091 -1961.0425 -1961.0425 1287.7008 -252.22703 179.92387 3935.4056 -1961.0425 0 1374100 -1961.0453 -1961.0453 -587.51615 130.0806 -3195.4756 1302.8465 -1961.0453 0 1374200 -1961.0463 -1961.0463 8.3039054 9.8349417 -16.248494 31.325268 -1961.0463 0 1374300 -1961.0463 -1961.0463 5.8568264 -2.8786892 9.7616527 10.687515 -1961.0463 0 1374400 -1961.0463 -1961.0463 -0.36482174 1.5459061 -0.12246166 -2.5179096 -1961.0463 0 1374500 -1961.0463 -1961.0463 -0.012631473 -0.049271039 -0.020992493 0.032369114 -1961.0463 0 1374600 -1961.0463 -1961.0463 -0.043840867 0.13005338 -0.11954808 -0.1420279 -1961.0463 0 1374700 -1961.0463 -1961.0463 -0.017375615 -0.031690975 -0.035290221 0.014854353 -1961.0463 0 1374800 -1961.0463 -1961.0463 -3.2292369e-05 0.0033455125 -0.0044155014 0.00097311183 -1961.0463 0 1374900 -1961.0463 -1961.0463 -9.4679082e-08 1.0766201e-06 1.4002318e-06 -2.7608891e-06 -1961.0463 0 1375000 -1961.0463 -1961.0463 -4.9735221e-08 -1.0926824e-07 -6.3076532e-08 2.3139108e-08 -1961.0463 0 1375033 -1961.0463 -1961.0463 -1.5344426e-08 -1.6711801e-08 1.8021594e-08 -4.7343069e-08 -1961.0463 0 Loop time of 2.11843 on 1 procs for 942 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 = -1961.04254155 -1961.04630626 -1961.04630626 Force two-norm initial, final = 3.57316 7.75189e-11 Force max component initial, final = 3.42715 4.12289e-11 Final line search alpha, max atom move = 1 4.12289e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7239 | 1.7239 | 1.7239 | 0.0 | 81.38 Neigh | 0.14565 | 0.14565 | 0.14565 | 0.0 | 6.88 Comm | 0.057933 | 0.057933 | 0.057933 | 0.0 | 2.73 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.05 Other | | 0.1897 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59880 ave 59880 max 59880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59880 Ave neighs/atom = 516.207 Neighbor list builds = 122 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 : 1375033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375033 -1961.0034 -1961.0034 238.12343 -108.38526 18.79751 803.95806 -1961.0034 0 1375100 -1961.0036 -1961.0036 -23.357213 54.338761 -90.55368 -33.856721 -1961.0036 0 1375200 -1961.0036 -1961.0036 -0.57534747 -1.6056292 -1.1768525 1.0564393 -1961.0036 0 1375300 -1961.0036 -1961.0036 -1.6835808 -0.27862604 -2.4963949 -2.2757213 -1961.0036 0 1375400 -1961.0036 -1961.0036 0.11083514 -0.077126058 0.51609511 -0.10646363 -1961.0036 0 1375500 -1961.0036 -1961.0036 -0.014868782 -0.020738397 0.028074109 -0.051942058 -1961.0036 0 1375600 -1961.0036 -1961.0036 -0.0042279347 0.0024185241 -0.014913046 -0.00018928277 -1961.0036 0 1375700 -1961.0036 -1961.0036 -0.00098313507 -0.0025814755 0.00065221933 -0.001020149 -1961.0036 0 1375800 -1961.0036 -1961.0036 7.2595071e-06 7.673629e-06 7.5066578e-06 6.5982346e-06 -1961.0036 0 1375830 -1961.0036 -1961.0036 2.0522168e-07 -3.2755909e-08 6.9533824e-07 -4.6917284e-08 -1961.0036 0 Loop time of 1.67437 on 1 procs for 797 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 = -1961.00343423 -1961.00362248 -1961.00362248 Force two-norm initial, final = 0.740914 6.13058e-10 Force max component initial, final = 0.700196 6.05606e-10 Final line search alpha, max atom move = 1 6.05606e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4341 | 1.4341 | 1.4341 | 0.0 | 85.65 Neigh | 0.048917 | 0.048917 | 0.048917 | 0.0 | 2.92 Comm | 0.043489 | 0.043489 | 0.043489 | 0.0 | 2.60 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.05 Other | | 0.1468 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 1375830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375830 -1961.1022 -1961.1022 -600.47194 228.01579 -73.411285 -1956.0203 -1961.1022 0 1375900 -1961.1032 -1961.1032 -12.043903 -6.431358 -10.636278 -19.064072 -1961.1032 0 1376000 -1961.1032 -1961.1032 -3.9127716 -1.4749763 -5.1040466 -5.1592921 -1961.1032 0 1376100 -1961.1032 -1961.1032 -4.8931663 -3.1699664 -7.1811687 -4.3283636 -1961.1032 0 1376200 -1961.1032 -1961.1032 -0.0020739924 0.0083766711 -0.11903702 0.10443837 -1961.1032 0 1376300 -1961.1032 -1961.1032 0.028068705 0.079689736 -0.039327107 0.043843485 -1961.1032 0 1376400 -1961.1032 -1961.1032 -0.01544894 -0.040381501 0.036683829 -0.042649149 -1961.1032 0 1376500 -1961.1032 -1961.1032 0.016696543 0.012006613 0.012739428 0.025343587 -1961.1032 0 1376600 -1961.1032 -1961.1032 2.4684553e-06 -3.8281239e-05 -4.6250328e-05 9.1936932e-05 -1961.1032 0 1376661 -1961.1032 -1961.1032 5.3407853e-07 5.1404202e-07 4.9033442e-07 5.9785914e-07 -1961.1032 0 Loop time of 1.62239 on 1 procs for 831 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 = -1961.10224115 -1961.10324514 -1961.10324514 Force two-norm initial, final = 1.78709 1.08558e-09 Force max component initial, final = 1.7036 5.20707e-10 Final line search alpha, max atom move = 1 5.20707e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3373 | 1.3373 | 1.3373 | 0.0 | 82.43 Neigh | 0.099281 | 0.099281 | 0.099281 | 0.0 | 6.12 Comm | 0.048486 | 0.048486 | 0.048486 | 0.0 | 2.99 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.05 Other | | 0.1363 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1376661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376661 -1961.34 -1961.34 -1419.1459 587.33725 -113.06127 -4731.7136 -1961.34 0 1376700 -1961.3457 -1961.3457 -474.80964 -327.73558 -834.37252 -262.32082 -1961.3457 0 1376800 -1961.346 -1961.346 -13.249633 -5.3973592 -12.575743 -21.775796 -1961.346 0 1376900 -1961.346 -1961.346 1.5348954 1.4914239 1.4403439 1.6729183 -1961.346 0 1377000 -1961.346 -1961.346 0.76769739 1.5567482 2.1584776 -1.4121337 -1961.346 0 1377100 -1961.346 -1961.346 0.032506191 -0.11748744 0.081251552 0.13375446 -1961.346 0 1377200 -1961.346 -1961.346 0.012376376 0.0065828907 0.0043671996 0.026179038 -1961.346 0 1377300 -1961.346 -1961.346 0.00076362617 -0.0023201817 -0.00023970499 0.0048507652 -1961.346 0 1377400 -1961.346 -1961.346 3.7624578e-05 -0.00075348195 -0.00068333796 0.0015496936 -1961.346 0 1377500 -1961.346 -1961.346 4.0765256e-08 2.1822131e-08 8.3873353e-08 1.6600285e-08 -1961.346 0 1377538 -1961.346 -1961.346 1.3432963e-07 1.0544729e-07 1.3295926e-07 1.6458232e-07 -1961.346 0 Loop time of 2.24111 on 1 procs for 877 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 = -1961.34004414 -1961.34600369 -1961.34600369 Force two-norm initial, final = 4.32385 2.11432e-10 Force max component initial, final = 4.1209 1.43337e-10 Final line search alpha, max atom move = 1 1.43337e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6304 | 1.6304 | 1.6304 | 0.0 | 72.75 Neigh | 0.32154 | 0.32154 | 0.32154 | 0.0 | 14.35 Comm | 0.072735 | 0.072735 | 0.072735 | 0.0 | 3.25 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.04 Other | | 0.2152 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1377538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377538 -1961.7197 -1961.7197 -2352.4126 701.3176 -273.83276 -7484.7227 -1961.7197 0 1377600 -1961.7346 -1961.7346 62.281855 37.089929 86.270778 63.48486 -1961.7346 0 1377700 -1961.7349 -1961.7349 -150.72656 -143.77821 -81.623713 -226.77777 -1961.7349 0 1377800 -1961.7349 -1961.7349 3.9225214 10.203495 -9.9464713 11.51054 -1961.7349 0 1377900 -1961.7349 -1961.7349 -1.3641169 -5.2319617 3.1568192 -2.0172081 -1961.7349 0 1378000 -1961.7349 -1961.7349 -0.50365821 -0.94887486 0.071469379 -0.63356913 -1961.7349 0 1378032 -1961.7349 -1961.7349 -0.67058032 -1.1069585 -0.5075634 -0.39721904 -1961.7349 0 Loop time of 1.46731 on 1 procs for 494 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 = -1961.7197473 -1961.734893 -1961.734893 Force two-norm initial, final = 6.82025 0.00129711 Force max component initial, final = 6.51778 0.000963753 Final line search alpha, max atom move = 1 0.000963753 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0075 | 1.0075 | 1.0075 | 0.0 | 68.66 Neigh | 0.25439 | 0.25439 | 0.25439 | 0.0 | 17.34 Comm | 0.078651 | 0.078651 | 0.078651 | 0.0 | 5.36 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.04 Other | | 0.1262 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 184 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 : 1378032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378032 -1962.2454 -1962.2454 -3220.4006 856.94334 -375.00369 -10143.141 -1962.2454 0 1378100 -1962.2733 -1962.2733 158.00526 107.48761 130.2152 236.31296 -1962.2733 0 1378200 -1962.2737 -1962.2737 -5.0856757 -9.1710314 -6.6416086 0.55561292 -1962.2737 0 1378300 -1962.2738 -1962.2738 -19.932397 -21.55654 -32.612528 -5.628123 -1962.2738 0 1378400 -1962.2738 -1962.2738 9.5236786 -1.8380343 15.664031 14.745039 -1962.2738 0 1378500 -1962.2738 -1962.2738 0.57432722 0.85336127 0.25308337 0.61653702 -1962.2738 0 1378600 -1962.2738 -1962.2738 0.18885134 0.3855848 0.032286905 0.14868232 -1962.2738 0 1378700 -1962.2738 -1962.2738 0.040802136 0.027757985 0.073271553 0.02137687 -1962.2738 0 1378737 -1962.2738 -1962.2738 -0.00042528418 -0.00087080086 0.0019579292 -0.0023629808 -1962.2738 0 Loop time of 1.87869 on 1 procs for 705 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 = -1962.24538766 -1962.27379142 -1962.27379142 Force two-norm initial, final = 9.23762 2.63855e-05 Force max component initial, final = 8.83108 6.06883e-06 Final line search alpha, max atom move = 1 6.06883e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 67.62 Neigh | 0.34985 | 0.34985 | 0.34985 | 0.0 | 18.62 Comm | 0.063853 | 0.063853 | 0.063853 | 0.0 | 3.40 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.04 Other | | 0.1936 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 1378737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378737 -1962.9218 -1962.9218 -4056.9417 1044.5025 -500.3575 -12714.97 -1962.9218 0 1378800 -1962.9662 -1962.9662 -100.46609 303.08711 -23.102954 -581.38244 -1962.9662 0 1378900 -1962.9673 -1962.9673 58.785864 43.623071 65.165197 67.569323 -1962.9673 0 1379000 -1962.9674 -1962.9674 -9.8969674 -12.650617 -3.6843586 -13.355927 -1962.9674 0 1379100 -1962.9674 -1962.9674 0.75730457 -0.27365015 -1.3650479 3.9106117 -1962.9674 0 1379200 -1962.9674 -1962.9674 0.020980259 0.0095427596 0.048999479 0.0043985374 -1962.9674 0 1379300 -1962.9674 -1962.9674 0.0060611169 -0.007372021 0.020511983 0.0050433885 -1962.9674 0 1379393 -1962.9674 -1962.9674 -0.001621397 -0.0021563552 -0.0013250256 -0.0013828103 -1962.9674 0 Loop time of 1.8609 on 1 procs for 656 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 = -1962.92182608 -1962.96743479 -1962.96743479 Force two-norm initial, final = 11.5817 3.08956e-06 Force max component initial, final = 11.0674 1.87625e-06 Final line search alpha, max atom move = 1 1.87625e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 68.22 Neigh | 0.34029 | 0.34029 | 0.34029 | 0.0 | 18.29 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 5.61 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.012947 | 0.012947 | 0.012947 | 0.0 | 0.70 Other | | 0.1337 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1379393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379393 -1963.7526 -1963.7526 -4853.0743 1136.7444 -537.59523 -15158.372 -1963.7526 0 1379400 -1963.7973 -1963.7973 428.01919 875.29187 -590.28779 999.05349 -1963.7973 0 1379500 -1963.8185 -1963.8185 38.494697 -8.4999202 2.2154949 121.76851 -1963.8185 0 1379600 -1963.8189 -1963.8189 5.4627773 2.0262626 -4.3991374 18.761207 -1963.8189 0 1379700 -1963.8189 -1963.8189 -7.8513366 2.4754094 -29.130459 3.1010402 -1963.8189 0 1379800 -1963.8189 -1963.8189 -0.69827288 -0.24358562 -0.92124417 -0.92998884 -1963.8189 0 1379900 -1963.8189 -1963.8189 0.0034312426 0.013587676 0.012847489 -0.016141438 -1963.8189 0 1380000 -1963.8189 -1963.8189 0.00055161811 -0.00076686463 0.0041739115 -0.0017521925 -1963.8189 0 1380100 -1963.8189 -1963.8189 -9.7275189e-06 -8.165032e-06 -6.8441784e-06 -1.4173346e-05 -1963.8189 0 1380200 -1963.8189 -1963.8189 -1.0102626e-07 -9.6112445e-08 -9.4776242e-08 -1.121901e-07 -1963.8189 0 1380300 -1963.8189 -1963.8189 -1.4323645e-07 -3.2714281e-08 -1.6198914e-07 -2.3500594e-07 -1963.8189 0 1380340 -1963.8189 -1963.8189 -1.6216949e-09 -4.7098389e-08 6.0357956e-09 3.6197508e-08 -1963.8189 0 Loop time of 2.2625 on 1 procs for 947 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 = -1963.75257245 -1963.8189337 -1963.8189337 Force two-norm initial, final = 13.803 6.42189e-11 Force max component initial, final = 13.1898 4.09639e-11 Final line search alpha, max atom move = 1 4.09639e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7134 | 1.7134 | 1.7134 | 0.0 | 75.73 Neigh | 0.25261 | 0.25261 | 0.25261 | 0.0 | 11.16 Comm | 0.073811 | 0.073811 | 0.073811 | 0.0 | 3.26 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.04 Other | | 0.2215 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 Neighbor list builds = 179 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 : 1380340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380340 -1964.739 -1964.739 -5661.2472 1114.8469 -673.06482 -17425.524 -1964.739 0 1380400 -1964.8257 -1964.8257 -164.62227 -420.79125 -230.32488 157.24932 -1964.8257 0 1380500 -1964.8285 -1964.8285 -37.397691 -69.103107 -54.813182 11.723215 -1964.8285 0 1380600 -1964.8286 -1964.8286 0.69800791 2.8682016 3.9793589 -4.7535368 -1964.8286 0 1380700 -1964.8286 -1964.8286 -0.47845947 -0.38105238 -0.73823771 -0.31608831 -1964.8286 0 1380800 -1964.8286 -1964.8286 -0.24484797 -0.023013749 -0.37286641 -0.33866373 -1964.8286 0 1380900 -1964.8286 -1964.8286 0.032191824 0.23526684 -0.079501198 -0.059190171 -1964.8286 0 1381000 -1964.8286 -1964.8286 0.0025254238 0.0030188842 0.0013108761 0.0032465111 -1964.8286 0 1381100 -1964.8286 -1964.8286 -1.0736115e-06 -3.1083586e-05 -4.0471158e-05 6.8333909e-05 -1964.8286 0 1381200 -1964.8286 -1964.8286 2.3844221e-07 9.2318709e-07 2.1133158e-07 -4.1919205e-07 -1964.8286 0 1381241 -1964.8286 -1964.8286 -3.9255028e-08 -1.8510113e-08 -4.3934656e-08 -5.5320316e-08 -1964.8286 0 Loop time of 2.35937 on 1 procs for 901 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 = -1964.73900431 -1964.82862005 -1964.82862005 Force two-norm initial, final = 15.863 8.25154e-11 Force max component initial, final = 15.1566 4.8118e-11 Final line search alpha, max atom move = 1 4.8118e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6896 | 1.6896 | 1.6896 | 0.0 | 71.61 Neigh | 0.37723 | 0.37723 | 0.37723 | 0.0 | 15.99 Comm | 0.12532 | 0.12532 | 0.12532 | 0.0 | 5.31 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.04 Other | | 0.1661 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 210 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 : 1381241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381241 -1965.8722 -1965.8722 -6376.1938 1009.1459 -647.0589 -19490.668 -1965.8722 0 1381300 -1965.981 -1965.981 231.50211 567.32375 -2328.0163 2455.1989 -1965.981 0 1381400 -1965.9848 -1965.9848 -4.8250519 87.709074 -124.60424 22.420009 -1965.9848 0 1381500 -1965.9849 -1965.9849 -6.2997373 -14.421192 -10.770005 6.2919852 -1965.9849 0 1381600 -1965.9849 -1965.9849 -32.821119 -7.8816394 -70.174255 -20.407463 -1965.9849 0 1381700 -1965.985 -1965.985 -2.9579976 -2.6994767 -0.0078306354 -6.1666854 -1965.985 0 1381800 -1965.985 -1965.985 -0.50475062 -1.003293 -0.54372155 0.032762671 -1965.985 0 1381900 -1965.985 -1965.985 0.24716516 0.2200326 0.16639039 0.35507248 -1965.985 0 1382000 -1965.985 -1965.985 -0.00039422043 -0.00038295297 -0.00038572788 -0.00041398044 -1965.985 0 1382100 -1965.985 -1965.985 -2.648449e-07 -1.2354233e-06 -8.6146457e-07 1.3023531e-06 -1965.985 0 1382200 -1965.985 -1965.985 2.9849071e-08 4.5993759e-08 4.8619871e-08 -5.0664171e-09 -1965.985 0 Loop time of 3.06312 on 1 procs for 959 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 = -1965.87215813 -1965.98495061 -1965.98495061 Force two-norm initial, final = 17.7238 7.09221e-11 Force max component initial, final = 16.9452 4.22517e-11 Final line search alpha, max atom move = 1 4.22517e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2937 | 2.2937 | 2.2937 | 0.0 | 74.88 Neigh | 0.3586 | 0.3586 | 0.3586 | 0.0 | 11.71 Comm | 0.098138 | 0.098138 | 0.098138 | 0.0 | 3.20 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.03 Other | | 0.3115 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 256 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 : 1382200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382200 -1967.1241 -1967.1241 -6795.4916 739.45647 -580.04891 -20545.882 -1967.1241 0 1382300 -1967.2529 -1967.2529 277.66262 149.05369 83.00314 600.93104 -1967.2529 0 1382400 -1967.2541 -1967.2541 74.116306 94.266087 100.71099 27.371837 -1967.2541 0 1382500 -1967.2541 -1967.2541 4.8757832 3.8073424 6.8532144 3.9667927 -1967.2541 0 1382600 -1967.2541 -1967.2541 -0.079164142 6.7874185 -12.373956 5.3490456 -1967.2541 0 1382700 -1967.2541 -1967.2541 -2.5283869 -6.3726582 4.5096972 -5.7221997 -1967.2541 0 1382800 -1967.2541 -1967.2541 0.026444868 0.16434484 -0.096301458 0.011291218 -1967.2541 0 1382900 -1967.2541 -1967.2541 0.098908393 0.076941454 0.21456208 0.0052216435 -1967.2541 0 1382991 -1967.2541 -1967.2541 -0.00073606359 0.00084282963 -0.0010586664 -0.001992354 -1967.2541 0 Loop time of 2.27835 on 1 procs for 791 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.12407192 -1967.2540988 -1967.2540988 Force two-norm initial, final = 18.696 2.27768e-06 Force max component initial, final = 17.8538 1.73138e-06 Final line search alpha, max atom move = 1 1.73138e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.597 | 1.597 | 1.597 | 0.0 | 70.09 Neigh | 0.37675 | 0.37675 | 0.37675 | 0.0 | 16.54 Comm | 0.11761 | 0.11761 | 0.11761 | 0.0 | 5.16 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.186 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 258 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382991 -1968.4341 -1968.4341 -6956.0277 305.21967 -424.93538 -20748.368 -1968.4341 0 1383000 -1968.528 -1968.528 5734.1313 2454.9659 12357.201 2390.2275 -1968.528 0 1383100 -1968.5677 -1968.5677 -442.49614 -1625.8105 -630.46576 928.78789 -1968.5677 0 1383200 -1968.5691 -1968.5691 147.48965 191.14395 3.8964252 247.42856 -1968.5691 0 1383300 -1968.5692 -1968.5692 -22.076694 31.417068 -27.487188 -70.159961 -1968.5692 0 1383400 -1968.5693 -1968.5693 -39.05487 -72.120238 -5.1356156 -39.908757 -1968.5693 0 1383500 -1968.5693 -1968.5693 6.7927956 -19.359927 29.630736 10.107578 -1968.5693 0 1383600 -1968.5693 -1968.5693 0.56064748 0.7083558 0.30523773 0.66834892 -1968.5693 0 1383700 -1968.5693 -1968.5693 -0.090067828 -0.059623308 0.00056494325 -0.21114512 -1968.5693 0 1383800 -1968.5693 -1968.5693 0.0062624965 0.0057958578 -0.0012043824 0.014196014 -1968.5693 0 1383900 -1968.5693 -1968.5693 -4.5206826e-06 -5.7410796e-05 1.9246442e-05 2.4602306e-05 -1968.5693 0 1384000 -1968.5693 -1968.5693 7.2242452e-07 4.5214218e-07 1.0014703e-06 7.1366109e-07 -1968.5693 0 1384018 -1968.5693 -1968.5693 2.8705599e-08 9.5513492e-08 -2.3814179e-08 1.4417484e-08 -1968.5693 0 Loop time of 2.77197 on 1 procs for 1027 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 = -1968.43407677 -1968.56926058 -1968.56926058 Force two-norm initial, final = 18.8816 1.44178e-10 Force max component initial, final = 18.0205 8.29034e-11 Final line search alpha, max atom move = 1 8.29034e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8127 | 1.8127 | 1.8127 | 0.0 | 65.39 Neigh | 0.62789 | 0.62789 | 0.62789 | 0.0 | 22.65 Comm | 0.11063 | 0.11063 | 0.11063 | 0.0 | 3.99 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.05 Other | | 0.2191 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 322 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384018 -1969.6989 -1969.6989 -6547.8956 -244.46039 -75.46177 -19323.765 -1969.6989 0 1384100 -1969.8163 -1969.8163 -180.2958 279.6587 -2474.5694 1654.0233 -1969.8163 0 1384200 -1969.8175 -1969.8175 -34.279674 -7.6033588 -65.752151 -29.483514 -1969.8175 0 1384300 -1969.8175 -1969.8175 4.2582939 -34.084418 39.154587 7.7047127 -1969.8175 0 1384400 -1969.8175 -1969.8175 0.39718332 0.68471636 0.041734561 0.46509905 -1969.8175 0 1384500 -1969.8175 -1969.8175 0.19860771 -0.083849916 0.46646607 0.21320697 -1969.8175 0 1384600 -1969.8175 -1969.8175 0.092644531 -0.029051892 0.20580016 0.10118533 -1969.8175 0 1384607 -1969.8175 -1969.8175 -0.11088132 -0.31642238 0.031068683 -0.047290278 -1969.8175 0 Loop time of 1.80319 on 1 procs for 589 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 = -1969.69892665 -1969.81750108 -1969.81750108 Force two-norm initial, final = 17.5971 0.000325272 Force max component initial, final = 16.7746 0.000274521 Final line search alpha, max atom move = 1 0.000274521 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2417 | 1.2417 | 1.2417 | 0.0 | 68.86 Neigh | 0.38019 | 0.38019 | 0.38019 | 0.0 | 21.08 Comm | 0.047892 | 0.047892 | 0.047892 | 0.0 | 2.66 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Other | | 0.1326 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 186 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 : 1384607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384607 -1970.7591 -1970.7591 -5422.3419 -1042.6393 505.12705 -15729.514 -1970.7591 0 1384700 -1970.837 -1970.837 -597.56328 -933.20723 -205.38263 -654.09998 -1970.837 0 1384800 -1970.8373 -1970.8373 -15.894857 -7.1602196 1.2573253 -41.781677 -1970.8373 0 1384900 -1970.8373 -1970.8373 -0.117605 -2.9489696 -2.513959 5.1101136 -1970.8373 0 1385000 -1970.8373 -1970.8373 -4.4385023 -7.3070016 -3.5452242 -2.4632811 -1970.8373 0 1385100 -1970.8373 -1970.8373 2.9011882 5.2095884 4.2354605 -0.74148431 -1970.8373 0 1385200 -1970.8373 -1970.8373 0.51857443 1.451555 -0.55324668 0.657415 -1970.8373 0 1385300 -1970.8373 -1970.8373 -2.3284507 0.57732177 -6.1799859 -1.3826879 -1970.8373 0 1385400 -1970.8373 -1970.8373 0.05716033 0.046039051 0.23967161 -0.11422967 -1970.8373 0 1385463 -1970.8373 -1970.8373 -0.0044325738 -0.00061669245 -0.0048961561 -0.0077848728 -1970.8373 0 Loop time of 2.08073 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 = -1970.75910689 -1970.83727729 -1970.83727729 Force two-norm initial, final = 14.3666 1.86531e-05 Force max component initial, final = 13.6482 6.75533e-06 Final line search alpha, max atom move = 1 6.75533e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4682 | 1.4682 | 1.4682 | 0.0 | 70.56 Neigh | 0.3558 | 0.3558 | 0.3558 | 0.0 | 17.10 Comm | 0.078725 | 0.078725 | 0.078725 | 0.0 | 3.78 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.04 Other | | 0.1768 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 1385463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385463 -1971.4251 -1971.4251 -3356.1702 -1830.4632 1277.4896 -9515.5372 -1971.4251 0 1385500 -1971.4511 -1971.4511 -718.21685 710.20968 -1861.1208 -1003.7394 -1971.4511 0 1385600 -1971.4533 -1971.4533 -17.195268 -12.541491 -18.277596 -20.766719 -1971.4533 0 1385700 -1971.4533 -1971.4533 -7.8200969 -11.847162 -28.813729 17.2006 -1971.4533 0 1385800 -1971.4534 -1971.4534 3.4418182 15.175 -5.2749913 0.42544613 -1971.4534 0 1385900 -1971.4534 -1971.4534 -6.1930357 -4.1125471 -6.6615665 -7.8049934 -1971.4534 0 1386000 -1971.4534 -1971.4534 0.041319599 0.21512811 -0.090120229 -0.0010490811 -1971.4534 0 1386100 -1971.4534 -1971.4534 -0.040480962 -0.057141556 0.022512233 -0.086813564 -1971.4534 0 1386200 -1971.4534 -1971.4534 -0.00010856008 0.00097127754 -0.00085915032 -0.00043780745 -1971.4534 0 1386300 -1971.4534 -1971.4534 -1.103414e-07 -2.2697434e-07 -1.8182447e-06 1.7141948e-06 -1971.4534 0 1386381 -1971.4534 -1971.4534 -6.5476903e-08 -1.3842843e-08 -3.3126448e-08 -1.4946142e-07 -1971.4534 0 Loop time of 2.59925 on 1 procs for 918 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 = -1971.42509971 -1971.45335236 -1971.45335236 Force two-norm initial, final = 8.89496 1.62183e-10 Force max component initial, final = 8.25346 1.29644e-10 Final line search alpha, max atom move = 1 1.29644e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8513 | 1.8513 | 1.8513 | 0.0 | 71.22 Neigh | 0.37787 | 0.37787 | 0.37787 | 0.0 | 14.54 Comm | 0.083243 | 0.083243 | 0.083243 | 0.0 | 3.20 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.04 Other | | 0.2856 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 1386381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386381 -1971.5578 -1971.5578 -706.65892 -2589.0652 2125.5932 -1656.5048 -1971.5578 0 1386400 -1971.5587 -1971.5587 -28.585174 -81.194149 -30.423643 25.862269 -1971.5587 0 1386500 -1971.5588 -1971.5588 -29.832069 -59.156507 -12.550697 -17.789003 -1971.5588 0 1386600 -1971.5588 -1971.5588 -3.8266741 2.3995988 -7.3387365 -6.5408846 -1971.5588 0 1386700 -1971.5588 -1971.5588 -0.47095644 -0.14017533 -0.23979729 -1.0328967 -1971.5588 0 1386800 -1971.5588 -1971.5588 0.009118358 -0.08452703 0.34079002 -0.22890792 -1971.5588 0 1386900 -1971.5588 -1971.5588 -0.26030005 0.039105859 -0.50634151 -0.3136645 -1971.5588 0 1387000 -1971.5588 -1971.5588 0.010467155 0.029861841 -0.018965859 0.020505482 -1971.5588 0 1387100 -1971.5588 -1971.5588 -0.025759387 0.00095701 0.0020875266 -0.080322698 -1971.5588 0 1387200 -1971.5588 -1971.5588 3.9443479e-05 9.6665593e-05 1.1724867e-05 9.9399779e-06 -1971.5588 0 1387300 -1971.5588 -1971.5588 1.471155e-06 2.0176728e-06 8.8350565e-07 1.5122866e-06 -1971.5588 0 1387400 -1971.5588 -1971.5588 -4.0329788e-09 -8.2381221e-08 -1.9474126e-08 8.975641e-08 -1971.5588 0 1387453 -1971.5588 -1971.5588 1.5198804e-08 1.2854262e-07 -9.7161192e-08 1.421499e-08 -1971.5588 0 Loop time of 2.58726 on 1 procs for 1072 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 = -1971.55784223 -1971.55879803 -1971.55879803 Force two-norm initial, final = 3.2722 1.53174e-10 Force max component initial, final = 2.2452 1.11476e-10 Final line search alpha, max atom move = 1 1.11476e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1288 | 2.1288 | 2.1288 | 0.0 | 82.28 Neigh | 0.11114 | 0.11114 | 0.11114 | 0.0 | 4.30 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 4.36 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.05 Other | | 0.2329 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 1387453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387453 -1971.1688 -1971.1688 2110.0012 -3027.055 2909.7311 6447.3277 -1971.1688 0 1387500 -1971.1803 -1971.1803 10.231752 -86.91705 -12.57721 130.18952 -1971.1803 0 1387600 -1971.1809 -1971.1809 0.22782119 5.8542233 -8.503245 3.3324853 -1971.1809 0 1387700 -1971.1809 -1971.1809 -0.37321518 0.25031505 3.1337709 -4.5037315 -1971.1809 0 1387800 -1971.1809 -1971.1809 -0.58020086 -0.39442956 -1.6311006 0.28492763 -1971.1809 0 1387900 -1971.1809 -1971.1809 -0.057089768 -0.16727011 -0.08715774 0.083158546 -1971.1809 0 1388000 -1971.1809 -1971.1809 -0.022317608 -0.034595121 0.0080510426 -0.040408745 -1971.1809 0 1388100 -1971.1809 -1971.1809 -0.0055043663 0.01199352 -0.023946796 -0.004559823 -1971.1809 0 1388200 -1971.1809 -1971.1809 2.8269786e-06 -8.7085748e-05 -1.0315676e-05 0.00010588236 -1971.1809 0 1388237 -1971.1809 -1971.1809 -1.391622e-06 -3.1535974e-06 -2.4173645e-06 1.3960957e-06 -1971.1809 0 Loop time of 2.21132 on 1 procs for 784 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 = -1971.16875588 -1971.18093105 -1971.18093105 Force two-norm initial, final = 6.91808 3.68312e-09 Force max component initial, final = 5.59079 2.73542e-09 Final line search alpha, max atom move = 1 2.73542e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7493 | 1.7493 | 1.7493 | 0.0 | 79.11 Neigh | 0.1673 | 0.1673 | 0.1673 | 0.0 | 7.57 Comm | 0.08498 | 0.08498 | 0.08498 | 0.0 | 3.84 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.04 Other | | 0.2086 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 1388237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388237 -1970.4143 -1970.4143 4225.9453 -3238.6665 3359.6989 12556.804 -1970.4143 0 1388300 -1970.4565 -1970.4565 -64.153068 -483.2176 -295.14774 585.90614 -1970.4565 0 1388400 -1970.4577 -1970.4577 57.060425 34.097225 43.203775 93.880277 -1970.4577 0 1388500 -1970.4578 -1970.4578 2.0508068 -0.79451614 4.5845834 2.3623531 -1970.4578 0 1388600 -1970.4578 -1970.4578 0.06775683 7.1527709 -3.5098696 -3.4396308 -1970.4578 0 1388700 -1970.4578 -1970.4578 -0.95967341 -1.165943 -1.6747822 -0.038295042 -1970.4578 0 1388800 -1970.4578 -1970.4578 1.0734809 1.2394782 0.91851184 1.0624526 -1970.4578 0 1388900 -1970.4578 -1970.4578 0.1428634 -0.28161241 -0.055414172 0.76561678 -1970.4578 0 1389000 -1970.4578 -1970.4578 -0.0075117506 -0.01335397 -0.010899236 0.0017179535 -1970.4578 0 1389100 -1970.4578 -1970.4578 0.074830102 0.081795916 0.10728774 0.035406646 -1970.4578 0 1389200 -1970.4578 -1970.4578 0.00058035941 0.0026781881 0.00013143595 -0.0010685458 -1970.4578 0 1389300 -1970.4578 -1970.4578 -0.00078653923 -0.00032638093 -0.0012653564 -0.00076788033 -1970.4578 0 1389380 -1970.4578 -1970.4578 8.0525086e-08 -2.8719543e-08 2.4891513e-07 2.1379675e-08 -1970.4578 0 Loop time of 2.00123 on 1 procs for 1143 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 = -1970.41429673 -1970.45778201 -1970.45778201 Force two-norm initial, final = 12.1523 6.28049e-10 Force max component initial, final = 10.89 2.15902e-10 Final line search alpha, max atom move = 1 2.15902e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.531 | 1.531 | 1.531 | 0.0 | 76.50 Neigh | 0.21522 | 0.21522 | 0.21522 | 0.0 | 10.75 Comm | 0.073792 | 0.073792 | 0.073792 | 0.0 | 3.69 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.06 Other | | 0.1797 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 1389380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389380 -1969.4952 -1969.4952 5523.8366 -2975.8296 3422.4735 16124.866 -1969.4952 0 1389400 -1969.5552 -1969.5552 2120.4015 3313.4531 846.06711 2201.6842 -1969.5552 0 1389500 -1969.5627 -1969.5627 -96.290191 -142.62734 -222.59914 76.355902 -1969.5627 0 1389600 -1969.5629 -1969.5629 8.6479612 25.892766 4.946119 -4.895001 -1969.5629 0 1389700 -1969.5629 -1969.5629 -2.1043428 -4.785035 -1.4106464 -0.117347 -1969.5629 0 1389800 -1969.5629 -1969.5629 0.855892 1.0652784 1.6413177 -0.13892012 -1969.5629 0 1389900 -1969.5629 -1969.5629 -0.18837136 -0.33826606 -0.41556839 0.18872039 -1969.5629 0 1390000 -1969.5629 -1969.5629 -0.39981813 0.077206195 -1.1126456 -0.16401499 -1969.5629 0 1390100 -1969.5629 -1969.5629 0.0015705726 -0.021824839 -0.048303414 0.074839971 -1969.5629 0 1390200 -1969.5629 -1969.5629 0.01252542 -0.014771951 0.027437294 0.024910916 -1969.5629 0 1390300 -1969.5629 -1969.5629 3.5328632e-05 7.0877926e-05 -0.0003243969 0.00035950487 -1969.5629 0 1390400 -1969.5629 -1969.5629 -9.9119103e-06 -6.747656e-06 -1.314331e-05 -9.8447653e-06 -1969.5629 0 1390500 -1969.5629 -1969.5629 -1.2848832e-08 -3.124501e-07 6.6773294e-07 -3.9382934e-07 -1969.5629 0 1390522 -1969.5629 -1969.5629 -1.7068535e-09 -2.1932102e-09 -1.3429689e-08 1.0502339e-08 -1969.5629 0 Loop time of 2.83406 on 1 procs for 1142 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 = -1969.49515062 -1969.56291235 -1969.56291235 Force two-norm initial, final = 15.2105 4.05943e-11 Force max component initial, final = 13.9878 1.16525e-11 Final line search alpha, max atom move = 1 1.16525e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2742 | 2.2742 | 2.2742 | 0.0 | 80.24 Neigh | 0.21193 | 0.21193 | 0.21193 | 0.0 | 7.48 Comm | 0.096047 | 0.096047 | 0.096047 | 0.0 | 3.39 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.04 Other | | 0.2504 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 1390522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390522 -1968.5613 -1968.5613 5790.5601 -2785.126 3162.3439 16994.462 -1968.5613 0 1390600 -1968.6332 -1968.6332 94.751785 139.72292 180.82655 -36.29412 -1968.6332 0 1390700 -1968.6349 -1968.6349 -0.68055358 -10.114633 21.666238 -13.593266 -1968.6349 0 1390800 -1968.6349 -1968.6349 -13.928525 -4.9379939 -34.74883 -2.0987501 -1968.6349 0 1390900 -1968.6349 -1968.6349 17.484499 34.878944 11.519712 6.0548425 -1968.6349 0 1391000 -1968.6349 -1968.6349 -1.9167732 -7.1914408 0.17716669 1.2639545 -1968.6349 0 1391100 -1968.6349 -1968.6349 0.46218603 0.54976436 -0.5349113 1.371705 -1968.6349 0 1391200 -1968.6349 -1968.6349 0.36854924 0.07585493 0.95952491 0.070267888 -1968.6349 0 1391300 -1968.6349 -1968.6349 -0.00013032573 -0.0002466607 -0.00021157851 6.7262011e-05 -1968.6349 0 1391400 -1968.6349 -1968.6349 3.4267951e-09 -7.0084124e-06 -2.9012772e-06 9.91997e-06 -1968.6349 0 1391500 -1968.6349 -1968.6349 -7.3000401e-08 -8.8061658e-08 -4.8342714e-08 -8.2596831e-08 -1968.6349 0 1391543 -1968.6349 -1968.6349 -9.1481629e-09 -1.2767982e-08 5.1881703e-09 -1.9864677e-08 -1968.6349 0 Loop time of 3.56081 on 1 procs for 1021 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 = -1968.56131466 -1968.6348934 -1968.6348934 Force two-norm initial, final = 15.9025 3.38786e-11 Force max component initial, final = 14.747 1.72367e-11 Final line search alpha, max atom move = 1 1.72367e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.71 | 2.71 | 2.71 | 0.0 | 76.11 Neigh | 0.42656 | 0.42656 | 0.42656 | 0.0 | 11.98 Comm | 0.10284 | 0.10284 | 0.10284 | 0.0 | 2.89 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.03 Other | | 0.3201 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 252 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 : 1391543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391543 -1967.7041 -1967.7041 5468.0565 -2509.0935 2753.3884 16159.875 -1967.7041 0 1391600 -1967.7673 -1967.7673 -1244.2474 -1172.4212 -1420.7877 -1139.5333 -1967.7673 0 1391700 -1967.7692 -1967.7692 88.530511 32.870433 144.53819 88.182905 -1967.7692 0 1391800 -1967.7693 -1967.7693 -5.5190594 -9.7290494 10.023464 -16.851593 -1967.7693 0 1391900 -1967.7693 -1967.7693 -2.0621674 -11.428205 -8.0972068 13.33891 -1967.7693 0 1392000 -1967.7693 -1967.7693 -0.0064621829 0.092097701 0.081659962 -0.19314421 -1967.7693 0 1392100 -1967.7693 -1967.7693 -0.14446571 -0.53182755 -0.14569425 0.24412466 -1967.7693 0 1392200 -1967.7693 -1967.7693 -0.092543573 -0.10296234 0.013845093 -0.18851347 -1967.7693 0 1392209 -1967.7693 -1967.7693 0.1092046 0.075830477 0.18416183 0.067621508 -1967.7693 0 Loop time of 1.87562 on 1 procs for 666 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 = -1967.70409915 -1967.76927215 -1967.76927215 Force two-norm initial, final = 15.0512 0.000222855 Force max component initial, final = 14.0276 0.000159907 Final line search alpha, max atom move = 1 0.000159907 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3388 | 1.3388 | 1.3388 | 0.0 | 71.38 Neigh | 0.30263 | 0.30263 | 0.30263 | 0.0 | 16.13 Comm | 0.075114 | 0.075114 | 0.075114 | 0.0 | 4.00 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.04 Other | | 0.1582 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 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 : 1392209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392209 -1966.9686 -1966.9686 4724.4445 -2073.7762 2293.7602 13953.35 -1966.9686 0 1392300 -1967.0173 -1967.0173 -107.53672 -347.79852 169.87438 -144.68603 -1967.0173 0 1392400 -1967.0179 -1967.0179 -40.566016 -62.79211 -36.742134 -22.163805 -1967.0179 0 1392500 -1967.0179 -1967.0179 6.417787 5.8967078 7.331588 6.0250653 -1967.0179 0 1392600 -1967.0179 -1967.0179 0.15563967 0.16292362 0.17189785 0.13209754 -1967.0179 0 1392700 -1967.0179 -1967.0179 0.03063179 -0.020740074 0.064883294 0.047752152 -1967.0179 0 1392800 -1967.0179 -1967.0179 0.0077919571 -0.0094344393 0.013928988 0.018881323 -1967.0179 0 1392900 -1967.0179 -1967.0179 0.0079243861 -0.010833498 0.026118262 0.008488394 -1967.0179 0 1393000 -1967.0179 -1967.0179 0.00011094189 5.5044632e-05 0.00010146089 0.00017632015 -1967.0179 0 1393100 -1967.0179 -1967.0179 -1.9219057e-07 3.9024562e-07 -1.1928061e-06 2.259888e-07 -1967.0179 0 1393146 -1967.0179 -1967.0179 -1.5123274e-08 -1.8045052e-08 -8.7779539e-09 -1.8546815e-08 -1967.0179 0 Loop time of 2.66789 on 1 procs for 937 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 = -1966.96855914 -1967.01787175 -1967.01787175 Force two-norm initial, final = 12.9788 9.80664e-11 Force max component initial, final = 12.1163 2.09564e-11 Final line search alpha, max atom move = 1 2.09564e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9447 | 1.9447 | 1.9447 | 0.0 | 72.89 Neigh | 0.31045 | 0.31045 | 0.31045 | 0.0 | 11.64 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 4.19 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.04 Other | | 0.2996 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 140 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 : 1393146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393146 -1966.3768 -1966.3768 3842.8063 -1615.5996 1794.0178 11350.001 -1966.3768 0 1393200 -1966.408 -1966.408 284.67126 396.7914 17.894123 439.32826 -1966.408 0 1393300 -1966.4095 -1966.4095 6.5874689 -10.078852 112.772 -82.93074 -1966.4095 0 1393400 -1966.4095 -1966.4095 -5.327084 -15.681404 -5.6269663 5.327118 -1966.4095 0 1393500 -1966.4095 -1966.4095 4.0788926 4.027624 3.6867361 4.5223176 -1966.4095 0 1393600 -1966.4095 -1966.4095 0.93451155 0.96507606 0.58145897 1.2569996 -1966.4095 0 1393700 -1966.4095 -1966.4095 -0.0013274964 -0.011517673 0.0016113935 0.0059237906 -1966.4095 0 1393800 -1966.4095 -1966.4095 -0.00019130271 -0.00035593096 8.2627668e-05 -0.00030060483 -1966.4095 0 1393900 -1966.4095 -1966.4095 -2.8792296e-07 -1.0830911e-06 3.6853517e-07 -1.4921299e-07 -1966.4095 0 1393981 -1966.4095 -1966.4095 -1.2807229e-07 -4.3453094e-08 -2.0991516e-07 -1.3084862e-07 -1966.4095 0 Loop time of 2.85928 on 1 procs for 835 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 = -1966.37677554 -1966.40949284 -1966.40949284 Force two-norm initial, final = 10.5338 2.7448e-10 Force max component initial, final = 9.85865 1.82373e-10 Final line search alpha, max atom move = 1 1.82373e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2511 | 2.2511 | 2.2511 | 0.0 | 78.73 Neigh | 0.31663 | 0.31663 | 0.31663 | 0.0 | 11.07 Comm | 0.088854 | 0.088854 | 0.088854 | 0.0 | 3.11 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.03 Other | | 0.2015 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 1393981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393981 -1965.938 -1965.938 2876.3377 -1195.7522 1328.9064 8495.8589 -1965.938 0 1394000 -1965.9542 -1965.9542 -218.03756 -312.07079 -427.53393 85.492034 -1965.9542 0 1394100 -1965.9563 -1965.9563 49.944075 29.490844 56.218765 64.122615 -1965.9563 0 1394200 -1965.9563 -1965.9563 1.1786016 1.2664117 -0.64440807 2.9138013 -1965.9563 0 1394299 -1965.9563 -1965.9563 -0.22482209 -0.19101925 0.043096704 -0.52654372 -1965.9563 0 Loop time of 1.09378 on 1 procs for 318 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 = -1965.93799227 -1965.95631518 -1965.95631518 Force two-norm initial, final = 7.8748 0.000657947 Force max component initial, final = 7.38137 0.000457467 Final line search alpha, max atom move = 1 0.000457467 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72912 | 0.72912 | 0.72912 | 0.0 | 66.66 Neigh | 0.27275 | 0.27275 | 0.27275 | 0.0 | 24.94 Comm | 0.031194 | 0.031194 | 0.031194 | 0.0 | 2.85 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.04 Other | | 0.06022 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394299 -1965.6572 -1965.6572 1694.9363 -908.77367 769.17601 5224.4065 -1965.6572 0 1394300 -1965.6576 -1965.6576 -1211.1103 -1519.5217 -1112.518 -1001.2913 -1965.6576 0 1394400 -1965.6646 -1965.6646 -40.966246 57.491144 -144.09985 -36.290031 -1965.6646 0 1394500 -1965.6646 -1965.6646 0.869231 1.0887541 2.1590791 -0.64014014 -1965.6646 0 1394600 -1965.6646 -1965.6646 -1.2414692 -0.83343698 -1.2746355 -1.6163352 -1965.6646 0 1394700 -1965.6646 -1965.6646 -0.3289619 1.7463682 -0.12819391 -2.60506 -1965.6646 0 1394800 -1965.6646 -1965.6646 -0.017027859 0.16337183 -0.09097144 -0.12348397 -1965.6646 0 1394900 -1965.6646 -1965.6646 -0.0012728332 -0.50747358 0.25219394 0.25146113 -1965.6646 0 1395000 -1965.6646 -1965.6646 0.10120079 0.15192817 0.16887659 -0.017202378 -1965.6646 0 1395100 -1965.6646 -1965.6646 0.0030867414 0.01037215 -0.0028675966 0.0017556705 -1965.6646 0 1395200 -1965.6646 -1965.6646 5.0697314e-06 5.2520536e-06 4.4274058e-06 5.529735e-06 -1965.6646 0 1395271 -1965.6646 -1965.6646 -1.7961656e-07 -2.4196771e-07 -4.3220385e-08 -2.536616e-07 -1965.6646 0 Loop time of 2.45073 on 1 procs for 972 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 = -1965.65717136 -1965.66464415 -1965.66464415 Force two-norm initial, final = 4.8729 3.24186e-10 Force max component initial, final = 4.53994 2.20427e-10 Final line search alpha, max atom move = 1 2.20427e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9029 | 1.9029 | 1.9029 | 0.0 | 77.65 Neigh | 0.18558 | 0.18558 | 0.18558 | 0.0 | 7.57 Comm | 0.067147 | 0.067147 | 0.067147 | 0.0 | 2.74 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.05 Other | | 0.2937 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 127 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 : 1395271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395271 -1965.5349 -1965.5349 737.9506 -332.71147 332.56684 2213.9964 -1965.5349 0 1395300 -1965.5363 -1965.5363 66.674053 -88.946071 105.69643 183.2718 -1965.5363 0 1395400 -1965.5364 -1965.5364 -10.06295 20.234859 -24.693145 -25.730563 -1965.5364 0 1395500 -1965.5364 -1965.5364 -1.7469538 -1.167121 -1.001346 -3.0723944 -1965.5364 0 1395600 -1965.5364 -1965.5364 0.026681136 0.10921097 -0.071895355 0.042727797 -1965.5364 0 1395700 -1965.5364 -1965.5364 0.035328841 0.10205681 -0.079288558 0.083218272 -1965.5364 0 1395765 -1965.5364 -1965.5364 -7.8054592e-05 -0.00053328047 -3.1226601e-05 0.00033034329 -1965.5364 0 Loop time of 1.3226 on 1 procs for 494 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 = -1965.53494536 -1965.5363934 -1965.5363934 Force two-norm initial, final = 2.06643 1.91984e-06 Force max component initial, final = 1.92416 4.63495e-07 Final line search alpha, max atom move = 1 4.63495e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99037 | 0.99037 | 0.99037 | 0.0 | 74.88 Neigh | 0.17457 | 0.17457 | 0.17457 | 0.0 | 13.20 Comm | 0.038084 | 0.038084 | 0.038084 | 0.0 | 2.88 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.04 Other | | 0.1188 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1395765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395765 -1965.5703 -1965.5703 -253.11683 21.653761 -108.44501 -672.55925 -1965.5703 0 1395800 -1965.5703 -1965.5703 9.8437653 11.549757 6.7952954 11.186244 -1965.5703 0 1395900 -1965.5704 -1965.5704 1.7723167 1.9199646 -0.43209323 3.8290788 -1965.5704 0 1395998 -1965.5704 -1965.5704 -0.50589989 -0.50245481 -0.59995168 -0.41529319 -1965.5704 0 Loop time of 0.515923 on 1 procs for 233 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 = -1965.57025254 -1965.57035461 -1965.57035461 Force two-norm initial, final = 0.613069 0.00109374 Force max component initial, final = 0.584545 0.00052143 Final line search alpha, max atom move = 1 0.00052143 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35909 | 0.35909 | 0.35909 | 0.0 | 69.60 Neigh | 0.092421 | 0.092421 | 0.092421 | 0.0 | 17.91 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 3.83 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.05 Other | | 0.04435 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395998 -1965.7642 -1965.7642 -1037.1364 654.82222 -490.09868 -3276.1327 -1965.7642 0 1396000 -1965.7644 -1965.7644 -613.55525 -1021.0869 -790.52458 -29.054272 -1965.7644 0 1396100 -1965.7674 -1965.7674 -107.50148 -94.124907 -107.74308 -120.63644 -1965.7674 0 1396200 -1965.7674 -1965.7674 -0.62330345 -2.8852469 1.7814866 -0.76615008 -1965.7674 0 1396300 -1965.7674 -1965.7674 -0.23671879 -0.27260992 -0.22584045 -0.21170599 -1965.7674 0 1396400 -1965.7674 -1965.7674 -0.004833775 -0.011246185 0.00089951985 -0.0041546593 -1965.7674 0 1396500 -1965.7674 -1965.7674 4.3856925e-05 -1.831271e-05 0.00016761727 -1.7733785e-05 -1965.7674 0 1396600 -1965.7674 -1965.7674 -1.310269e-06 -4.2665382e-07 -2.7348861e-07 -3.2306645e-06 -1965.7674 0 1396608 -1965.7674 -1965.7674 -1.3509702e-06 -2.4012768e-06 7.5644658e-07 -2.4080803e-06 -1965.7674 0 Loop time of 1.78306 on 1 procs for 610 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 = -1965.76424093 -1965.76742753 -1965.76742753 Force two-norm initial, final = 3.07511 3.72585e-09 Force max component initial, final = 2.84735 2.09292e-09 Final line search alpha, max atom move = 1 2.09292e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 75.32 Neigh | 0.19526 | 0.19526 | 0.19526 | 0.0 | 10.95 Comm | 0.06973 | 0.06973 | 0.06973 | 0.0 | 3.91 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.04 Other | | 0.1742 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1396608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396608 -1966.1157 -1966.1157 -2076.4197 957.94949 -932.01402 -6255.1944 -1966.1157 0 1396700 -1966.1263 -1966.1263 130.26086 450.1251 128.80774 -188.15026 -1966.1263 0 1396800 -1966.1266 -1966.1266 14.778845 158.70045 -70.595574 -43.768347 -1966.1266 0 1396900 -1966.1266 -1966.1266 4.097031 -2.4832481 10.649246 4.1250951 -1966.1266 0 1397000 -1966.1266 -1966.1266 -1.9731123 7.2031233 -0.70436413 -12.418096 -1966.1266 0 1397100 -1966.1266 -1966.1266 -0.0024993451 0.011043013 -0.0080228884 -0.01051816 -1966.1266 0 1397200 -1966.1266 -1966.1266 -0.0042545702 -0.0032877342 -0.0062154264 -0.00326055 -1966.1266 0 1397300 -1966.1266 -1966.1266 -1.7563466e-07 3.7267324e-06 1.9111469e-07 -4.4447511e-06 -1966.1266 0 1397305 -1966.1266 -1966.1266 7.3309237e-08 1.1070263e-06 1.5403826e-07 -1.0411368e-06 -1966.1266 0 Loop time of 2.18722 on 1 procs for 697 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 = -1966.11571758 -1966.12658396 -1966.12658396 Force two-norm initial, final = 5.80239 1.84129e-09 Force max component initial, final = 5.4361 9.619e-10 Final line search alpha, max atom move = 1 9.619e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4447 | 1.4447 | 1.4447 | 0.0 | 66.05 Neigh | 0.47315 | 0.47315 | 0.47315 | 0.0 | 21.63 Comm | 0.081432 | 0.081432 | 0.081432 | 0.0 | 3.72 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.04 Other | | 0.187 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 1397305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397305 -1966.6226 -1966.6226 -2955.5478 1246.6219 -1304.425 -8808.8404 -1966.6226 0 1397400 -1966.6446 -1966.6446 -41.510032 -44.709629 -41.353951 -38.466515 -1966.6446 0 1397500 -1966.6448 -1966.6448 3.1486889 10.735009 -4.5607965 3.2718544 -1966.6448 0 1397600 -1966.6448 -1966.6448 -10.984598 -42.128593 10.782869 -1.6080714 -1966.6448 0 1397700 -1966.6448 -1966.6448 -2.3086408 -1.0739417 -2.7037865 -3.1481942 -1966.6448 0 1397800 -1966.6448 -1966.6448 -0.16634676 -1.0174655 0.38091558 0.1375096 -1966.6448 0 1397883 -1966.6448 -1966.6448 0.085961986 -0.036529695 0.10796233 0.18645332 -1966.6448 0 Loop time of 1.86719 on 1 procs for 578 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 = -1966.62260534 -1966.64481434 -1966.64481434 Force two-norm initial, final = 8.16385 0.000190898 Force max component initial, final = 7.65422 0.000162016 Final line search alpha, max atom move = 1 0.000162016 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 68.25 Neigh | 0.38709 | 0.38709 | 0.38709 | 0.0 | 20.73 Comm | 0.069956 | 0.069956 | 0.069956 | 0.0 | 3.75 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.04 Other | | 0.135 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 1397883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397883 -1967.2783 -1967.2783 -3756.2767 1626.7215 -1701.7398 -11193.812 -1967.2783 0 1397900 -1967.3096 -1967.3096 284.55052 162.5311 463.09864 228.02181 -1967.3096 0 1398000 -1967.3147 -1967.3147 91.978809 147.85079 167.27335 -39.187715 -1967.3147 0 1398100 -1967.3148 -1967.3148 23.648298 31.851627 38.658804 0.43446321 -1967.3148 0 1398200 -1967.3148 -1967.3148 2.7363911 7.4417204 1.9713362 -1.2038834 -1967.3148 0 1398300 -1967.3148 -1967.3148 1.0046658 1.6421436 0.97086019 0.40099358 -1967.3148 0 1398400 -1967.3148 -1967.3148 -0.30171843 -0.25570293 -0.47479937 -0.17465298 -1967.3148 0 1398500 -1967.3148 -1967.3148 -0.066989552 -0.023757986 -0.099071356 -0.078139314 -1967.3148 0 1398600 -1967.3148 -1967.3148 -0.00017838589 -0.0001808327 -0.00017344685 -0.00018087814 -1967.3148 0 1398657 -1967.3148 -1967.3148 -8.9949576e-07 1.9920032e-07 -4.1678758e-07 -2.4809e-06 -1967.3148 0 Loop time of 2.39536 on 1 procs for 774 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 = -1967.27834747 -1967.31475608 -1967.31475608 Force two-norm initial, final = 10.3839 2.2465e-09 Force max component initial, final = 9.72452 2.15531e-09 Final line search alpha, max atom move = 1 2.15531e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 73.08 Neigh | 0.40581 | 0.40581 | 0.40581 | 0.0 | 16.94 Comm | 0.070438 | 0.070438 | 0.070438 | 0.0 | 2.94 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.04 Other | | 0.1674 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 193 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 : 1398657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398657 -1968.0671 -1968.0671 -4445.537 1981.7872 -2158.9153 -13159.483 -1968.0671 0 1398700 -1968.1154 -1968.1154 243.36555 328.21649 -746.41438 1148.2945 -1968.1154 0 1398800 -1968.1184 -1968.1184 -7.9247246 -2.5663322 33.45224 -54.660082 -1968.1184 0 1398900 -1968.1184 -1968.1184 23.994762 26.417064 -16.866842 62.434062 -1968.1184 0 1399000 -1968.1184 -1968.1184 -3.3574512 -17.698369 5.8030529 1.8229625 -1968.1184 0 1399100 -1968.1184 -1968.1184 -16.303606 -8.3498539 -25.624909 -14.936056 -1968.1184 0 1399200 -1968.1184 -1968.1184 0.50672452 1.0128954 0.51910803 -0.011829886 -1968.1184 0 1399300 -1968.1184 -1968.1184 0.66936484 0.98554437 0.87351001 0.14904015 -1968.1184 0 1399400 -1968.1184 -1968.1184 1.7588769 0.88599286 2.2663221 2.1243159 -1968.1184 0 1399500 -1968.1184 -1968.1184 0.14184836 0.19000268 0.10339581 0.13214659 -1968.1184 0 1399600 -1968.1184 -1968.1184 0.0099684224 -0.0089709229 0.051720291 -0.012844101 -1968.1184 0 1399700 -1968.1184 -1968.1184 0.0031698872 -0.00075474363 0.0021556489 0.0081087563 -1968.1184 0 1399800 -1968.1184 -1968.1184 -2.5204852e-06 -6.7435172e-06 -7.9055743e-06 7.0876358e-06 -1968.1184 0 1399900 -1968.1184 -1968.1184 -3.1687458e-08 -8.6733368e-08 4.1914224e-08 -5.024323e-08 -1968.1184 0 1399987 -1968.1184 -1968.1184 -1.409373e-07 -1.4568381e-07 -1.9800528e-08 -2.5732755e-07 -1968.1184 0 Loop time of 3.39226 on 1 procs for 1330 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 = -1968.06708961 -1968.11843224 -1968.11843224 Force two-norm initial, final = 12.2391 2.79414e-10 Force max component initial, final = 11.4291 2.23498e-10 Final line search alpha, max atom move = 1 2.23498e-10 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6321 | 2.6321 | 2.6321 | 0.0 | 77.59 Neigh | 0.25553 | 0.25553 | 0.25553 | 0.0 | 7.53 Comm | 0.16519 | 0.16519 | 0.16519 | 0.0 | 4.87 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.04 Other | | 0.3378 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1399987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399987 -1968.9558 -1968.9558 -5008.3737 2221.4293 -2543.0697 -14703.481 -1968.9558 0 1400000 -1969.0077 -1969.0077 -4.3737185 -666.34975 413.46508 239.76351 -1969.0077 0 1400100 -1969.0193 -1969.0193 250.39759 174.90615 440.68985 135.59678 -1969.0193 0 1400200 -1969.0196 -1969.0196 -1.7299867 -43.10701 15.899672 22.017378 -1969.0196 0 1400300 -1969.0196 -1969.0196 3.2559565 5.3524158 1.6643167 2.7511371 -1969.0196 0 1400400 -1969.0196 -1969.0196 -0.026656275 0.23252287 -0.43198715 0.11949545 -1969.0196 0 1400500 -1969.0196 -1969.0196 -0.0063792541 -0.041473026 0.12969773 -0.10736246 -1969.0196 0 1400600 -1969.0196 -1969.0196 -0.00089023697 -0.0062966212 0.0038125689 -0.00018665861 -1969.0196 0 1400700 -1969.0196 -1969.0196 -7.9339124e-06 0.00032797149 0.00029636104 -0.00064813427 -1969.0196 0 1400800 -1969.0196 -1969.0196 -5.258873e-08 -6.4702066e-08 -3.4822484e-08 -5.824164e-08 -1969.0196 0 1400843 -1969.0196 -1969.0196 3.4242936e-08 5.6212957e-08 -1.0532963e-09 4.7569147e-08 -1969.0196 0 Loop time of 2.12638 on 1 procs for 856 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 = -1968.9557532 -1969.01958594 -1969.01958594 Force two-norm initial, final = 13.6811 1.01262e-10 Force max component initial, final = 12.7661 4.87838e-11 Final line search alpha, max atom move = 1 4.87838e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5399 | 1.5399 | 1.5399 | 0.0 | 72.42 Neigh | 0.32066 | 0.32066 | 0.32066 | 0.0 | 15.08 Comm | 0.087923 | 0.087923 | 0.087923 | 0.0 | 4.13 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.04 Other | | 0.1767 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1400843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400843 -1969.884 -1969.884 -4994.6484 2531.6242 -2827.0472 -14688.522 -1969.884 0 1400900 -1969.9484 -1969.9484 -646.78106 -43.080025 -2181.6003 284.33714 -1969.9484 0 1401000 -1969.9503 -1969.9503 -58.126767 -111.80507 -2.6474108 -59.927819 -1969.9503 0 1401100 -1969.9504 -1969.9504 4.7211065 5.4492633 3.8475268 4.8665293 -1969.9504 0 1401200 -1969.9504 -1969.9504 -0.61592861 -0.87622087 0.23098698 -1.2025519 -1969.9504 0 1401300 -1969.9504 -1969.9504 -6.3180042 -7.0882892 -1.4320927 -10.433631 -1969.9504 0 1401400 -1969.9504 -1969.9504 -0.52228625 -0.72957699 -0.38938826 -0.4478935 -1969.9504 0 1401500 -1969.9504 -1969.9504 0.16185714 0.14761238 0.18294909 0.15500996 -1969.9504 0 1401600 -1969.9504 -1969.9504 -0.021636372 -0.067833919 -0.11907193 0.12199673 -1969.9504 0 1401700 -1969.9504 -1969.9504 3.9197581e-05 -0.0007752175 0.00093318232 -4.0372076e-05 -1969.9504 0 1401800 -1969.9504 -1969.9504 -1.3765381e-06 -1.5800115e-06 -1.2590211e-06 -1.2905816e-06 -1969.9504 0 1401900 -1969.9504 -1969.9504 -2.6543789e-07 -2.2438275e-07 -2.8223299e-07 -2.8969792e-07 -1969.9504 0 1401961 -1969.9504 -1969.9504 6.4868624e-08 3.5134622e-08 9.8214898e-08 6.1256351e-08 -1969.9504 0 Loop time of 2.75395 on 1 procs for 1118 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.88395401 -1969.9504029 -1969.9504029 Force two-norm initial, final = 13.7758 1.10179e-10 Force max component initial, final = 12.7487 8.52222e-11 Final line search alpha, max atom move = 1 8.52222e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0064 | 2.0064 | 2.0064 | 0.0 | 72.85 Neigh | 0.39739 | 0.39739 | 0.39739 | 0.0 | 14.43 Comm | 0.10003 | 0.10003 | 0.10003 | 0.0 | 3.63 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.04 Other | | 0.2487 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 210 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 : 1401961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401961 -1970.7419 -1970.7419 -4517.6338 2716.4196 -2988.7996 -13280.521 -1970.7419 0 1402000 -1970.7937 -1970.7937 220.65052 412.75932 180.15772 69.034534 -1970.7937 0 1402100 -1970.7973 -1970.7973 142.11728 193.74217 24.192718 208.41694 -1970.7973 0 1402200 -1970.7974 -1970.7974 48.857723 37.016649 87.817137 21.739383 -1970.7974 0 1402300 -1970.7974 -1970.7974 13.590636 21.097349 4.6988024 14.975756 -1970.7974 0 1402400 -1970.7974 -1970.7974 3.2168479 6.3158815 -2.0891336 5.4237958 -1970.7974 0 1402500 -1970.7974 -1970.7974 0.39614526 0.071372959 -0.33790745 1.4549703 -1970.7974 0 1402600 -1970.7974 -1970.7974 0.022877347 -0.59958821 0.6193805 0.048839749 -1970.7974 0 1402700 -1970.7974 -1970.7974 -0.025594256 0.089213957 -0.5868541 0.42085737 -1970.7974 0 1402800 -1970.7974 -1970.7974 0.0050724323 0.0087794724 0.0041603625 0.0022774621 -1970.7974 0 1402900 -1970.7974 -1970.7974 7.874469e-05 -8.4178124e-05 0.00027108448 4.9327716e-05 -1970.7974 0 1403000 -1970.7974 -1970.7974 2.0314467e-05 0.00010410802 -7.2473339e-05 2.930872e-05 -1970.7974 0 1403100 -1970.7974 -1970.7974 -1.3688308e-07 -1.8715725e-07 -1.7263965e-07 -5.0852341e-08 -1970.7974 0 1403107 -1970.7974 -1970.7974 2.2409534e-08 -2.2263916e-07 1.9119691e-07 9.867086e-08 -1970.7974 0 Loop time of 2.91135 on 1 procs for 1146 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 = -1970.74187968 -1970.79741371 -1970.79741371 Force two-norm initial, final = 12.5988 2.85885e-10 Force max component initial, final = 11.5227 1.93078e-10 Final line search alpha, max atom move = 1 1.93078e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1005 | 2.1005 | 2.1005 | 0.0 | 72.15 Neigh | 0.38728 | 0.38728 | 0.38728 | 0.0 | 13.30 Comm | 0.12778 | 0.12778 | 0.12778 | 0.0 | 4.39 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.05 Other | | 0.2941 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1403107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403107 -1971.3747 -1971.3747 -3263.3914 2758.5431 -2938.4301 -9610.2871 -1971.3747 0 1403200 -1971.4033 -1971.4033 -104.03335 -710.80391 462.10391 -63.40005 -1971.4033 0 1403300 -1971.4036 -1971.4036 -5.4190297 -18.537809 30.256346 -27.975626 -1971.4036 0 1403400 -1971.4036 -1971.4036 -3.8595063 -19.59541 -1.4052421 9.4221328 -1971.4036 0 1403500 -1971.4036 -1971.4036 0.39113969 2.0582428 0.42554977 -1.3103735 -1971.4036 0 1403600 -1971.4036 -1971.4036 0.23049557 0.15906496 0.16195008 0.37047166 -1971.4036 0 1403700 -1971.4036 -1971.4036 -0.14691596 -0.24768663 0.074918616 -0.26797988 -1971.4036 0 1403800 -1971.4036 -1971.4036 0.0080010988 0.016937164 -0.015405721 0.022471853 -1971.4036 0 1403900 -1971.4036 -1971.4036 0.00017089719 0.00017343425 0.00027606699 6.3190315e-05 -1971.4036 0 1404000 -1971.4036 -1971.4036 -5.3654999e-07 -1.0871612e-06 -2.1858823e-07 -3.039005e-07 -1971.4036 0 1404097 -1971.4036 -1971.4036 -1.0634156e-07 -7.4829062e-08 -7.564165e-08 -1.6855396e-07 -1971.4036 0 Loop time of 2.8698 on 1 procs for 990 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 = -1971.37473394 -1971.40358169 -1971.40358169 Force two-norm initial, final = 9.43391 1.77961e-10 Force max component initial, final = 8.33572 1.46208e-10 Final line search alpha, max atom move = 1 1.46208e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1335 | 2.1335 | 2.1335 | 0.0 | 74.34 Neigh | 0.23732 | 0.23732 | 0.23732 | 0.0 | 8.27 Comm | 0.12883 | 0.12883 | 0.12883 | 0.0 | 4.49 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.04 Other | | 0.3687 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1404097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404097 -1971.5959 -1971.5959 -1039.7621 2713.056 -2549.7383 -3282.6041 -1971.5959 0 1404100 -1971.5965 -1971.5965 70.57091 -1703.9004 1966.2249 -50.611836 -1971.5965 0 1404200 -1971.5995 -1971.5995 89.229821 265.37728 -54.736836 57.049016 -1971.5995 0 1404300 -1971.5995 -1971.5995 -1.3143453 -0.12954158 -3.9924939 0.17899966 -1971.5995 0 1404400 -1971.5995 -1971.5995 0.14219143 1.7830028 -0.82515097 -0.53127752 -1971.5995 0 1404500 -1971.5995 -1971.5995 0.3236167 -0.015708568 0.42525537 0.5613033 -1971.5995 0 1404600 -1971.5995 -1971.5995 0.00034042631 0.00033162379 0.00073341022 -4.3755071e-05 -1971.5995 0 1404700 -1971.5995 -1971.5995 2.007968e-05 1.1041619e-05 4.0756245e-05 8.4411754e-06 -1971.5995 0 1404800 -1971.5995 -1971.5995 1.2227554e-06 1.7717351e-06 -2.7427686e-06 4.6392998e-06 -1971.5995 0 1404844 -1971.5995 -1971.5995 4.9385391e-08 4.4053183e-08 1.2201537e-08 9.1901453e-08 -1971.5995 0 Loop time of 1.69963 on 1 procs for 747 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 = -1971.59593551 -1971.59949213 -1971.59949213 Force two-norm initial, final = 4.40374 1.28987e-10 Force max component initial, final = 2.84666 7.96987e-11 Final line search alpha, max atom move = 1 7.96987e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3221 | 1.3221 | 1.3221 | 0.0 | 77.79 Neigh | 0.14297 | 0.14297 | 0.14297 | 0.0 | 8.41 Comm | 0.06455 | 0.06455 | 0.06455 | 0.0 | 3.80 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.05 Other | | 0.169 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1404844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404844 -1971.2755 -1971.2755 1893.9383 2428.7308 -1911.7849 5164.8689 -1971.2755 0 1404900 -1971.2829 -1971.2829 158.81488 36.754286 177.03171 262.65865 -1971.2829 0 1405000 -1971.2831 -1971.2831 17.476317 1.131791 32.809241 18.487919 -1971.2831 0 1405100 -1971.2831 -1971.2831 -2.5740844 0.13079953 -2.1805899 -5.6724627 -1971.2831 0 1405200 -1971.2831 -1971.2831 0.10431703 -1.0500591 1.60073 -0.2377198 -1971.2831 0 1405300 -1971.2831 -1971.2831 0.10135539 0.14623447 0.047071158 0.11076054 -1971.2831 0 1405400 -1971.2831 -1971.2831 0.0018625328 -0.0022905657 0.0061829272 0.0016952368 -1971.2831 0 1405500 -1971.2831 -1971.2831 0.00017418062 5.5663509e-05 1.6029622e-05 0.00045084873 -1971.2831 0 1405600 -1971.2831 -1971.2831 -1.2284857e-06 5.0248342e-06 -2.1938509e-06 -6.5164405e-06 -1971.2831 0 1405619 -1971.2831 -1971.2831 2.8240029e-07 1.6423113e-06 -1.3951422e-06 6.0003176e-07 -1971.2831 0 Loop time of 2.02443 on 1 procs for 775 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 = -1971.2754848 -1971.28308131 -1971.28308131 Force two-norm initial, final = 5.41632 2.48885e-09 Force max component initial, final = 4.47867 1.42419e-09 Final line search alpha, max atom move = 1 1.42419e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6173 | 1.6173 | 1.6173 | 0.0 | 79.89 Neigh | 0.14346 | 0.14346 | 0.14346 | 0.0 | 7.09 Comm | 0.10135 | 0.10135 | 0.10135 | 0.0 | 5.01 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.04 Other | | 0.1613 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1405619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405619 -1970.4332 -1970.4332 4804.45 1726.2654 -1093.4503 13780.535 -1970.4332 0 1405700 -1970.4837 -1970.4837 -89.788145 -60.720219 -215.95733 7.3131129 -1970.4837 0 1405800 -1970.4845 -1970.4845 20.008437 26.971132 3.6305282 29.42365 -1970.4845 0 1405900 -1970.4845 -1970.4845 11.312795 20.373106 0.84559945 12.719679 -1970.4845 0 1406000 -1970.4845 -1970.4845 3.068724 0.55671142 1.3602208 7.2892396 -1970.4845 0 1406100 -1970.4845 -1970.4845 1.9212586 0.90034697 2.6483887 2.2150401 -1970.4845 0 1406200 -1970.4845 -1970.4845 0.20580608 -0.0077581133 -0.061383943 0.68656029 -1970.4845 0 1406221 -1970.4845 -1970.4845 -0.13906865 -0.17996776 -0.19881448 -0.038423711 -1970.4845 0 Loop time of 1.83577 on 1 procs for 602 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 = -1970.43320133 -1970.48447969 -1970.48447969 Force two-norm initial, final = 12.6927 0.000377793 Force max component initial, final = 11.951 0.000172471 Final line search alpha, max atom move = 1 0.000172471 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 64.48 Neigh | 0.34559 | 0.34559 | 0.34559 | 0.0 | 18.83 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 5.86 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.04 Other | | 0.1981 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 202 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 : 1406221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406221 -1969.2385 -1969.2385 7122.0902 964.79164 -223.48318 20624.962 -1969.2385 0 1406300 -1969.3459 -1969.3459 -635.46179 -1158.8769 147.12413 -894.63264 -1969.3459 0 1406400 -1969.3478 -1969.3478 -23.452537 8.165009 -53.802229 -24.72039 -1969.3478 0 1406500 -1969.3478 -1969.3478 -11.025097 19.631463 -20.788071 -31.918684 -1969.3478 0 1406600 -1969.3479 -1969.3479 -0.18714251 0.42734276 -2.4909222 1.5021519 -1969.3479 0 1406700 -1969.3479 -1969.3479 -0.91923547 -1.4428372 -0.90358363 -0.41128562 -1969.3479 0 1406800 -1969.3479 -1969.3479 -0.23859507 0.024468201 -0.24601056 -0.49424285 -1969.3479 0 1406900 -1969.3479 -1969.3479 -0.1259734 -0.11055731 -0.40217453 0.13481166 -1969.3479 0 1407000 -1969.3479 -1969.3479 -0.011072181 -0.010343772 -0.0088494488 -0.014023322 -1969.3479 0 1407100 -1969.3479 -1969.3479 -0.0031882979 -0.0025738278 0.0036042114 -0.010595277 -1969.3479 0 1407200 -1969.3479 -1969.3479 -8.1217005e-05 -0.00055760129 0.00060213524 -0.00028818496 -1969.3479 0 1407300 -1969.3479 -1969.3479 6.2208854e-07 -8.3762056e-07 1.8683015e-06 8.3558465e-07 -1969.3479 0 1407400 -1969.3479 -1969.3479 6.0649726e-09 7.9674532e-09 3.6285404e-08 -2.605794e-08 -1969.3479 0 1407459 -1969.3479 -1969.3479 -1.1937334e-08 -7.667816e-09 5.6368655e-10 -2.8707873e-08 -1969.3479 0 Loop time of 4.08267 on 1 procs for 1238 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 = -1969.2384986 -1969.34785281 -1969.34785281 Force two-norm initial, final = 18.82 3.97613e-11 Force max component initial, final = 17.8916 2.49013e-11 Final line search alpha, max atom move = 1 2.49013e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1803 | 3.1803 | 3.1803 | 0.0 | 77.90 Neigh | 0.41803 | 0.41803 | 0.41803 | 0.0 | 10.24 Comm | 0.13948 | 0.13948 | 0.13948 | 0.0 | 3.42 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.04 Other | | 0.3431 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 220 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 : 1407459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407459 -1967.9054 -1967.9054 8195.3013 -95.797576 316.33411 24365.367 -1967.9054 0 1407500 -1968.0426 -1968.0426 359.6124 22.059317 1051.2309 5.5469492 -1968.0426 0 1407600 -1968.0521 -1968.0521 0.87946058 72.578085 -96.330656 26.390952 -1968.0521 0 1407700 -1968.0522 -1968.0522 -63.805095 -27.108743 -61.303102 -103.00344 -1968.0522 0 1407800 -1968.0522 -1968.0522 9.5177276 10.956935 9.0809945 8.5152536 -1968.0522 0 1407900 -1968.0522 -1968.0522 -29.860382 -20.206053 -25.25815 -44.116941 -1968.0522 0 1408000 -1968.0522 -1968.0522 -0.8986523 0.51072678 -0.85134778 -2.3553359 -1968.0522 0 1408100 -1968.0522 -1968.0522 -0.15370971 -0.023744945 -0.332793 -0.10459119 -1968.0522 0 1408200 -1968.0522 -1968.0522 0.048893781 0.11444756 -0.0022625574 0.034496337 -1968.0522 0 1408300 -1968.0522 -1968.0522 0.00013683162 -0.00020460761 0.0011556185 -0.000540516 -1968.0522 0 1408400 -1968.0522 -1968.0522 3.9887794e-06 2.2879454e-06 3.9260126e-06 5.7523801e-06 -1968.0522 0 1408500 -1968.0522 -1968.0522 -6.5923054e-08 -1.5715289e-08 -9.915119e-08 -8.2902682e-08 -1968.0522 0 Loop time of 2.52601 on 1 procs for 1041 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 = -1967.90536686 -1968.05219056 -1968.05219056 Force two-norm initial, final = 22.2029 2.58586e-10 Force max component initial, final = 21.1451 8.60842e-11 Final line search alpha, max atom move = 1 8.60842e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8162 | 1.8162 | 1.8162 | 0.0 | 71.90 Neigh | 0.41203 | 0.41203 | 0.41203 | 0.0 | 16.31 Comm | 0.089945 | 0.089945 | 0.089945 | 0.0 | 3.56 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.05 Other | | 0.2064 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 252 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 : 1408500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408500 -1966.5867 -1966.5867 8508.4405 -617.81411 628.34333 25514.792 -1966.5867 0 1408600 -1966.7414 -1966.7414 566.71491 1255.7615 729.18231 -284.7991 -1966.7414 0 1408700 -1966.7425 -1966.7425 -0.087888208 -9.5467506 -1.0435893 10.326675 -1966.7425 0 1408800 -1966.7425 -1966.7425 11.882 21.511505 12.50629 1.6282048 -1966.7425 0 1408900 -1966.7425 -1966.7425 0.52047181 0.98104117 1.1645714 -0.58419712 -1966.7425 0 1409000 -1966.7425 -1966.7425 -0.0020851288 -0.023750582 -0.026615465 0.044110661 -1966.7425 0 1409100 -1966.7425 -1966.7425 0.011711263 -0.013544927 0.028095803 0.020582914 -1966.7425 0 1409200 -1966.7425 -1966.7425 0.00018912189 -0.00016154436 0.00065757974 7.1330287e-05 -1966.7425 0 1409300 -1966.7425 -1966.7425 2.1757862e-08 1.13016e-07 1.2721143e-08 -6.046356e-08 -1966.7425 0 1409343 -1966.7425 -1966.7425 -4.1988365e-08 -1.4396534e-08 -6.0487893e-08 -5.1080667e-08 -1966.7425 0 Loop time of 2.01819 on 1 procs for 843 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 = -1966.58670468 -1966.74252197 -1966.74252197 Force two-norm initial, final = 23.2349 8.87759e-11 Force max component initial, final = 22.1534 5.2543e-11 Final line search alpha, max atom move = 1 5.2543e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 73.34 Neigh | 0.18675 | 0.18675 | 0.18675 | 0.0 | 9.25 Comm | 0.066012 | 0.066012 | 0.066012 | 0.0 | 3.27 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.04 Other | | 0.2842 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1409343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409343 -1965.368 -1965.368 8072.5803 -1086.252 752.67412 24551.319 -1965.368 0 1409400 -1965.5066 -1965.5066 -107.54408 67.560456 -301.92123 -88.271467 -1965.5066 0 1409500 -1965.5101 -1965.5101 -31.394769 -23.574152 -136.38864 65.778491 -1965.5101 0 1409600 -1965.5102 -1965.5102 3.7086686 2.2410197 5.9484622 2.9365238 -1965.5102 0 1409700 -1965.5102 -1965.5102 -1.944383 -2.3409286 -1.2239881 -2.2682322 -1965.5102 0 1409800 -1965.5102 -1965.5102 -4.5332358 -2.39331 -8.0631197 -3.1432777 -1965.5102 0 1409900 -1965.5102 -1965.5102 0.21520979 0.23594967 0.42609654 -0.016416834 -1965.5102 0 1410000 -1965.5102 -1965.5102 0.61080794 -0.089667598 0.7492618 1.1728296 -1965.5102 0 1410100 -1965.5102 -1965.5102 -0.77856407 -0.73355993 -0.79389582 -0.80823646 -1965.5102 0 1410200 -1965.5102 -1965.5102 0.0070072561 0.0079166159 0.0094232093 0.0036819432 -1965.5102 0 1410300 -1965.5102 -1965.5102 5.107922e-05 2.6064548e-05 0.00015623149 -2.9058376e-05 -1965.5102 0 1410400 -1965.5102 -1965.5102 4.2305781e-06 2.4538161e-06 5.7350501e-06 4.502868e-06 -1965.5102 0 1410500 -1965.5102 -1965.5102 1.1479556e-07 1.4001762e-07 7.5529372e-08 1.2883968e-07 -1965.5102 0 1410505 -1965.5102 -1965.5102 -1.692e-07 -2.214344e-07 -9.2902049e-08 -1.9326354e-07 -1965.5102 0 Loop time of 3.07866 on 1 procs for 1162 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 = -1965.36795078 -1965.51019461 -1965.51019461 Force two-norm initial, final = 22.3575 2.84627e-10 Force max component initial, final = 21.3278 1.92478e-10 Final line search alpha, max atom move = 1 1.92478e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2817 | 2.2817 | 2.2817 | 0.0 | 74.11 Neigh | 0.4201 | 0.4201 | 0.4201 | 0.0 | 13.65 Comm | 0.091721 | 0.091721 | 0.091721 | 0.0 | 2.98 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.04 Other | | 0.2836 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 217 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 : 1410505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410505 -1965.9462 -1965.9462 -2597.6584 -555.5455 719.47929 -7956.909 -1965.9462 0 1410600 -1965.9637 -1965.9637 -210.40899 255.94553 -316.98355 -570.18897 -1965.9637 0 1410700 -1965.964 -1965.964 -45.06388 -93.239844 20.197631 -62.149426 -1965.964 0 1410800 -1965.964 -1965.964 -11.619173 -14.179966 -10.779525 -9.8980295 -1965.964 0 1410900 -1965.964 -1965.964 -0.27725427 0.33824122 -1.3113219 0.14131791 -1965.964 0 1411000 -1965.964 -1965.964 0.12770663 -0.094104468 0.24825267 0.22897171 -1965.964 0 1411100 -1965.964 -1965.964 0.011415747 0.058894141 -0.059317111 0.03467021 -1965.964 0 1411132 -1965.964 -1965.964 0.020778141 0.014199465 0.021193312 0.026941646 -1965.964 0 Loop time of 1.46056 on 1 procs for 627 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 = -1965.94618066 -1965.96396702 -1965.96396702 Force two-norm initial, final = 7.27497 4.41664e-05 Force max component initial, final = 6.9157 2.34165e-05 Final line search alpha, max atom move = 1 2.34165e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0107 | 1.0107 | 1.0107 | 0.0 | 69.20 Neigh | 0.2591 | 0.2591 | 0.2591 | 0.0 | 17.74 Comm | 0.044402 | 0.044402 | 0.044402 | 0.0 | 3.04 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.04 Other | | 0.1456 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1411132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411132 -1964.7516 -1964.7516 7229.9113 -1453.0241 928.04478 22214.713 -1964.7516 0 1411200 -1964.8622 -1964.8622 -1320.7133 -1430.7162 -1829.0716 -702.35207 -1964.8622 0 1411300 -1964.8666 -1964.8666 15.181287 94.363747 -21.157329 -27.662558 -1964.8666 0 1411400 -1964.8667 -1964.8667 0.46587169 -0.75429252 2.0477905 0.10411707 -1964.8667 0 1411500 -1964.8667 -1964.8667 6.9464198 6.5690897 10.850057 3.4201129 -1964.8667 0 1411600 -1964.8667 -1964.8667 0.002038626 -0.0082615689 0.00066329736 0.013714149 -1964.8667 0 1411700 -1964.8667 -1964.8667 -0.00036790568 -0.008516883 -0.0006161306 0.0080292966 -1964.8667 0 1411800 -1964.8667 -1964.8667 -2.0370426e-06 2.6994567e-05 4.3839939e-05 -7.6945634e-05 -1964.8667 0 1411900 -1964.8667 -1964.8667 3.6093501e-07 1.162262e-06 1.9668746e-06 -2.0463316e-06 -1964.8667 0 1412000 -1964.8667 -1964.8667 -7.2441126e-08 -1.5345032e-07 1.4044054e-07 -2.0431359e-07 -1964.8667 0 1412076 -1964.8667 -1964.8667 3.770913e-08 1.1280051e-08 -6.0493019e-08 1.6234036e-07 -1964.8667 0 Loop time of 1.93716 on 1 procs for 944 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 = -1964.75155054 -1964.86671506 -1964.86671506 Force two-norm initial, final = 20.2338 1.83025e-10 Force max component initial, final = 19.3041 1.41066e-10 Final line search alpha, max atom move = 1 1.41066e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4535 | 1.4535 | 1.4535 | 0.0 | 75.03 Neigh | 0.20356 | 0.20356 | 0.20356 | 0.0 | 10.51 Comm | 0.074937 | 0.074937 | 0.074937 | 0.0 | 3.87 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.05 Other | | 0.204 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 197 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 : 1412076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412076 -1963.826 -1963.826 6350.3316 -1417.2549 921.06661 19547.183 -1963.826 0 1412100 -1963.9061 -1963.9061 -2634.1571 -3018.416 -238.19155 -4645.8638 -1963.9061 0 1412200 -1963.9151 -1963.9151 74.356742 -213.69593 355.41423 81.351929 -1963.9151 0 1412300 -1963.9153 -1963.9153 -13.011183 -4.5994318 -38.594903 4.1607865 -1963.9153 0 1412400 -1963.9153 -1963.9153 -2.4511297 -10.736648 -6.3739186 9.7571776 -1963.9153 0 1412500 -1963.9153 -1963.9153 0.25220933 -0.44034653 0.65948895 0.53748559 -1963.9153 0 1412600 -1963.9153 -1963.9153 -0.54477742 -0.94407147 -0.32779888 -0.36246191 -1963.9153 0 1412700 -1963.9153 -1963.9153 -0.26726028 -0.5631829 0.22164145 -0.46023937 -1963.9153 0 1412800 -1963.9153 -1963.9153 -0.11031682 -0.18733256 -0.11164889 -0.031969024 -1963.9153 0 1412889 -1963.9153 -1963.9153 -2.5528666e-05 0.0060626298 -0.00957271 0.0034334942 -1963.9153 0 Loop time of 2.45089 on 1 procs for 813 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 = -1963.82598544 -1963.91529518 -1963.91529518 Force two-norm initial, final = 17.8056 1.03908e-05 Force max component initial, final = 16.9941 8.32553e-06 Final line search alpha, max atom move = 1 8.32553e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6604 | 1.6604 | 1.6604 | 0.0 | 67.75 Neigh | 0.48597 | 0.48597 | 0.48597 | 0.0 | 19.83 Comm | 0.072419 | 0.072419 | 0.072419 | 0.0 | 2.95 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.04 Other | | 0.231 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 205 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 : 1412889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412889 -1963.0563 -1963.0563 5176.7357 -1471.5037 781.22475 16220.486 -1963.0563 0 1412900 -1963.1073 -1963.1073 -858.76791 -637.45288 -1074.3867 -864.46415 -1963.1073 0 1413000 -1963.1192 -1963.1192 102.88914 270.67868 -177.09649 215.08524 -1963.1192 0 1413100 -1963.1195 -1963.1195 1.95559 14.895988 19.001891 -28.031109 -1963.1195 0 1413200 -1963.1195 -1963.1195 -1.750692 -2.4130591 -1.797113 -1.0419038 -1963.1195 0 1413300 -1963.1195 -1963.1195 0.49645929 4.0249008 1.7993696 -4.3348925 -1963.1195 0 1413400 -1963.1195 -1963.1195 0.053533754 -0.07525439 -0.16615904 0.40201469 -1963.1195 0 1413500 -1963.1195 -1963.1195 0.025427948 0.062469187 -0.14734727 0.16116193 -1963.1195 0 1413600 -1963.1195 -1963.1195 -0.00017377866 -8.720968e-05 -0.00025048107 -0.00018364522 -1963.1195 0 1413700 -1963.1195 -1963.1195 -4.2391014e-07 -3.3647734e-07 -4.7221317e-07 -4.6303991e-07 -1963.1195 0 1413734 -1963.1195 -1963.1195 -9.9236228e-09 -3.339018e-08 -3.6820575e-07 3.7182506e-07 -1963.1195 0 Loop time of 2.32737 on 1 procs for 845 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.05627974 -1963.11954073 -1963.11954073 Force two-norm initial, final = 14.8066 5.32155e-10 Force max component initial, final = 14.1079 3.23394e-10 Final line search alpha, max atom move = 1 3.23394e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7115 | 1.7115 | 1.7115 | 0.0 | 73.54 Neigh | 0.32359 | 0.32359 | 0.32359 | 0.0 | 13.90 Comm | 0.078807 | 0.078807 | 0.078807 | 0.0 | 3.39 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.04 Other | | 0.2122 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 219 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 : 1413734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413734 -1962.4388 -1962.4388 4210.628 -1217.3866 687.10826 13162.162 -1962.4388 0 1413800 -1962.4797 -1962.4797 61.933608 6.0122131 81.452057 98.336553 -1962.4797 0 1413900 -1962.4805 -1962.4805 -39.028766 44.766361 -22.472576 -139.38008 -1962.4805 0 1414000 -1962.4806 -1962.4806 -5.0404904 15.965074 -8.4612119 -22.625333 -1962.4806 0 1414100 -1962.4806 -1962.4806 -1.2281893 0.099319992 -4.4538095 0.66992152 -1962.4806 0 1414200 -1962.4806 -1962.4806 -0.091815661 -0.088522823 -0.079861288 -0.10706287 -1962.4806 0 1414300 -1962.4806 -1962.4806 -0.00091821731 8.9764851e-05 -0.0014982255 -0.0013461912 -1962.4806 0 1414400 -1962.4806 -1962.4806 -7.3160202e-06 3.1284788e-05 4.9540791e-05 -0.00010277364 -1962.4806 0 1414500 -1962.4806 -1962.4806 4.1478122e-07 5.63592e-07 5.3362531e-07 1.4712637e-07 -1962.4806 0 1414570 -1962.4806 -1962.4806 -1.0006901e-07 -1.1054992e-07 -6.1224355e-08 -1.2843276e-07 -1962.4806 0 Loop time of 1.90461 on 1 procs for 836 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 = -1962.43883675 -1962.48057493 -1962.48057493 Force two-norm initial, final = 12.0086 1.95968e-10 Force max component initial, final = 11.452 1.11745e-10 Final line search alpha, max atom move = 1 1.11745e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3747 | 1.3747 | 1.3747 | 0.0 | 72.18 Neigh | 0.26348 | 0.26348 | 0.26348 | 0.0 | 13.83 Comm | 0.095129 | 0.095129 | 0.095129 | 0.0 | 4.99 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.05 Other | | 0.1702 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59909 ave 59909 max 59909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59909 Ave neighs/atom = 516.457 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 : 1414570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414570 -1961.9714 -1961.9714 3131.3142 -1000.5647 451.29643 9943.2108 -1961.9714 0 1414600 -1961.994 -1961.994 -779.92304 -1741.5815 1064.5025 -1662.6901 -1961.994 0 1414700 -1961.9955 -1961.9955 197.71187 199.73419 47.441924 345.95949 -1961.9955 0 1414800 -1961.9956 -1961.9956 -36.101666 -47.215717 -19.183564 -41.905717 -1961.9956 0 1414900 -1961.9956 -1961.9956 -3.6544128 8.7403135 -2.2495019 -17.45405 -1961.9956 0 1415000 -1961.9956 -1961.9956 -0.14857731 -0.64367001 0.1674817 0.030456398 -1961.9956 0 1415100 -1961.9956 -1961.9956 -0.17131676 -0.21259506 -0.547435 0.24607978 -1961.9956 0 1415200 -1961.9956 -1961.9956 0.21982637 -0.038705205 0.53927409 0.15891022 -1961.9956 0 1415300 -1961.9956 -1961.9956 0.011111401 -0.039224009 -0.029098214 0.10165643 -1961.9956 0 1415400 -1961.9956 -1961.9956 0.00044281397 0.0040450887 0.00060114771 -0.0033177945 -1961.9956 0 1415500 -1961.9956 -1961.9956 6.1948921e-06 3.3209659e-06 5.4960367e-06 9.7676737e-06 -1961.9956 0 1415568 -1961.9956 -1961.9956 3.0625994e-06 8.3391087e-07 -5.4195867e-06 1.3773474e-05 -1961.9956 0 Loop time of 2.10592 on 1 procs for 998 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 = -1961.9713765 -1961.99559691 -1961.99559691 Force two-norm initial, final = 9.07519 1.29237e-08 Force max component initial, final = 8.65386 1.19874e-08 Final line search alpha, max atom move = 1 1.19874e-08 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5509 | 1.5509 | 1.5509 | 0.0 | 73.65 Neigh | 0.31014 | 0.31014 | 0.31014 | 0.0 | 14.73 Comm | 0.082243 | 0.082243 | 0.082243 | 0.0 | 3.91 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.05 Other | | 0.1613 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1415568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415568 -1961.6497 -1961.6497 2119.5068 -773.88007 290.98041 6841.42 -1961.6497 0 1415600 -1961.6604 -1961.6604 -24.645713 -65.778863 -57.227327 49.069051 -1961.6604 0 1415700 -1961.6613 -1961.6613 51.005038 138.11535 57.322267 -42.4225 -1961.6613 0 1415800 -1961.6613 -1961.6613 -8.2996753 -6.5458049 -21.474874 3.1216531 -1961.6613 0 1415900 -1961.6613 -1961.6613 -1.2163388 -1.6622255 -4.7594034 2.7726126 -1961.6613 0 1416000 -1961.6613 -1961.6613 -1.4514465 0.1336529 -0.73501146 -3.7529809 -1961.6613 0 1416100 -1961.6613 -1961.6613 0.0001022728 0.00033982231 0.00014862689 -0.00018163079 -1961.6613 0 1416200 -1961.6613 -1961.6613 3.2201699e-05 7.1335878e-05 3.5736035e-05 -1.0466816e-05 -1961.6613 0 1416300 -1961.6613 -1961.6613 2.4801106e-08 1.6659725e-07 -1.5758786e-07 6.5393932e-08 -1961.6613 0 1416326 -1961.6613 -1961.6613 7.1308038e-08 6.4738254e-09 1.2472945e-07 8.2720843e-08 -1961.6613 0 Loop time of 1.45992 on 1 procs for 758 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 = -1961.64972558 -1961.66133241 -1961.66133241 Force two-norm initial, final = 6.24879 1.37322e-10 Force max component initial, final = 5.95565 1.08596e-10 Final line search alpha, max atom move = 1 1.08596e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 75.97 Neigh | 0.15147 | 0.15147 | 0.15147 | 0.0 | 10.38 Comm | 0.064419 | 0.064419 | 0.064419 | 0.0 | 4.41 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.05 Other | | 0.1339 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59935 ave 59935 max 59935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59935 Ave neighs/atom = 516.681 Neighbor list builds = 126 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416326 -1961.4703 -1961.4703 1289.3036 -264.30136 213.37105 3918.841 -1961.4703 0 1416400 -1961.474 -1961.474 24.702067 24.536447 30.787409 18.782346 -1961.474 0 1416500 -1961.4741 -1961.4741 4.0534934 4.8865688 1.2283503 6.0455611 -1961.4741 0 1416600 -1961.4741 -1961.4741 1.8131197 2.4207763 1.2892034 1.7293794 -1961.4741 0 1416700 -1961.4741 -1961.4741 -0.049748573 0.39671616 -0.048557409 -0.49740447 -1961.4741 0 1416800 -1961.4741 -1961.4741 -0.0030754724 -0.014507389 -0.011465229 0.016746201 -1961.4741 0 1416900 -1961.4741 -1961.4741 -0.0016208146 0.0026171301 0.0076993231 -0.015178897 -1961.4741 0 1416941 -1961.4741 -1961.4741 0.0069497081 0.021822949 -0.015648007 0.014674183 -1961.4741 0 Loop time of 1.18937 on 1 procs for 615 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 = -1961.47030719 -1961.47405452 -1961.47405452 Force two-norm initial, final = 3.56097 2.88329e-05 Force max component initial, final = 3.41201 1.90025e-05 Final line search alpha, max atom move = 1 1.90025e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92133 | 0.92133 | 0.92133 | 0.0 | 77.46 Neigh | 0.11291 | 0.11291 | 0.11291 | 0.0 | 9.49 Comm | 0.039782 | 0.039782 | 0.039782 | 0.0 | 3.34 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.05 Other | | 0.1146 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59864 ave 59864 max 59864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59864 Ave neighs/atom = 516.069 Neighbor list builds = 105 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 : 1416941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416941 -1961.4318 -1961.4318 231.93507 -107.3742 24.829973 778.34943 -1961.4318 0 1417000 -1961.432 -1961.432 -38.414165 -58.384565 -51.306866 -5.5510639 -1961.432 0 1417100 -1961.432 -1961.432 -1.1690044 -3.6695751 -3.4975387 3.6601005 -1961.432 0 1417200 -1961.432 -1961.432 -0.32537668 -0.50070216 0.17215494 -0.64758282 -1961.432 0 1417300 -1961.432 -1961.432 -0.0010104152 -0.0042285239 -0.002634651 0.0038319292 -1961.432 0 1417317 -1961.432 -1961.432 0.0025423987 0.0057765927 -0.006367166 0.0082177693 -1961.432 0 Loop time of 1.35213 on 1 procs for 376 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 = -1961.43183142 -1961.43200906 -1961.43200906 Force two-norm initial, final = 0.718075 1.1719e-05 Force max component initial, final = 0.67775 7.15564e-06 Final line search alpha, max atom move = 1 7.15564e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0777 | 1.0777 | 1.0777 | 0.0 | 79.70 Neigh | 0.11893 | 0.11893 | 0.11893 | 0.0 | 8.80 Comm | 0.070465 | 0.070465 | 0.070465 | 0.0 | 5.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.03 Other | | 0.0845 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417317 -1961.5337 -1961.5337 -579.52927 283.72272 -52.731111 -1969.5794 -1961.5337 0 1417400 -1961.5347 -1961.5347 7.0291342 -58.180616 95.55113 -16.283111 -1961.5347 0 1417500 -1961.5347 -1961.5347 5.3654991 3.5003931 6.9122297 5.6838746 -1961.5347 0 1417600 -1961.5347 -1961.5347 -0.32766473 -0.97845389 -0.46551482 0.4609745 -1961.5347 0 1417700 -1961.5347 -1961.5347 0.25343448 0.2908711 0.71199007 -0.24255773 -1961.5347 0 1417800 -1961.5347 -1961.5347 0.021884184 0.039926056 -0.033497054 0.05922355 -1961.5347 0 1417900 -1961.5347 -1961.5347 0.0050855058 0.0052093002 0.0018104896 0.0082367277 -1961.5347 0 1418000 -1961.5347 -1961.5347 0.00017249465 8.5357465e-05 -7.4499718e-05 0.00050662621 -1961.5347 0 1418100 -1961.5347 -1961.5347 3.3714731e-07 1.3649364e-06 1.3221322e-06 -1.6756266e-06 -1961.5347 0 1418159 -1961.5347 -1961.5347 3.6659099e-07 5.3749582e-07 1.7599165e-07 3.8628549e-07 -1961.5347 0 Loop time of 2.43073 on 1 procs for 842 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 = -1961.53370452 -1961.53473764 -1961.53473764 Force two-norm initial, final = 1.8064 5.99588e-10 Force max component initial, final = 1.71505 4.6801e-10 Final line search alpha, max atom move = 1 4.6801e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8266 | 1.8266 | 1.8266 | 0.0 | 75.15 Neigh | 0.2493 | 0.2493 | 0.2493 | 0.0 | 10.26 Comm | 0.10817 | 0.10817 | 0.10817 | 0.0 | 4.45 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.04 Other | | 0.2454 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1418159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418159 -1961.7767 -1961.7767 -1498.0294 533.43871 -217.33772 -4810.1892 -1961.7767 0 1418200 -1961.7825 -1961.7825 -182.11988 -465.53872 -157.14347 76.322547 -1961.7825 0 1418300 -1961.7829 -1961.7829 -4.9765379 6.8237368 -6.6330944 -15.120256 -1961.7829 0 1418400 -1961.7829 -1961.7829 -13.905016 -9.803779 -17.781427 -14.129843 -1961.7829 0 1418500 -1961.7829 -1961.7829 -5.0753956 -4.4939727 -4.8984941 -5.8337199 -1961.7829 0 1418600 -1961.7829 -1961.7829 0.11550536 0.97822427 0.018689772 -0.65039795 -1961.7829 0 1418648 -1961.7829 -1961.7829 0.052050515 0.026858194 0.0030850561 0.1262083 -1961.7829 0 Loop time of 1.12385 on 1 procs for 489 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 = -1961.77672641 -1961.78287371 -1961.78287371 Force two-norm initial, final = 4.39172 0.000138868 Force max component initial, final = 4.18837 0.000109893 Final line search alpha, max atom move = 1 0.000109893 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77566 | 0.77566 | 0.77566 | 0.0 | 69.02 Neigh | 0.19882 | 0.19882 | 0.19882 | 0.0 | 17.69 Comm | 0.044982 | 0.044982 | 0.044982 | 0.0 | 4.00 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.1036 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1418648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418648 -1962.1634 -1962.1634 -2363.8109 763.41603 -319.07175 -7535.7771 -1962.1634 0 1418700 -1962.1783 -1962.1783 -35.849512 51.115807 -115.48028 -43.184062 -1962.1783 0 1418800 -1962.1788 -1962.1788 -4.0358795 8.6710796 -5.9231441 -14.855574 -1962.1788 0 1418900 -1962.1788 -1962.1788 -0.51759796 -7.8191482 2.5113309 3.7550235 -1962.1788 0 1419000 -1962.1788 -1962.1788 -0.49561468 -2.7737494 1.7732798 -0.48637449 -1962.1788 0 1419088 -1962.1788 -1962.1788 -0.013462428 0.0075833818 0.081635716 -0.12960638 -1962.1788 0 Loop time of 1.15242 on 1 procs for 440 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 = -1962.16338268 -1962.17878544 -1962.17878544 Force two-norm initial, final = 6.87414 0.000233279 Force max component initial, final = 6.56083 0.000112838 Final line search alpha, max atom move = 1 0.000112838 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78527 | 0.78527 | 0.78527 | 0.0 | 68.14 Neigh | 0.23367 | 0.23367 | 0.23367 | 0.0 | 20.28 Comm | 0.045739 | 0.045739 | 0.045739 | 0.0 | 3.97 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.05 Other | | 0.0871 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1419088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419088 -1962.6974 -1962.6974 -3252.3762 902.28717 -466.57985 -10192.836 -1962.6974 0 1419100 -1962.7204 -1962.7204 558.41256 4.8053667 684.52051 985.91179 -1962.7204 0 1419200 -1962.7261 -1962.7261 -165.3316 -250.39875 -192.07095 -53.525091 -1962.7261 0 1419300 -1962.7262 -1962.7262 -2.1704624 -13.434681 -3.522315 10.445609 -1962.7262 0 1419400 -1962.7262 -1962.7262 2.8510631 -3.9034674 -9.0121826 21.468839 -1962.7262 0 1419500 -1962.7262 -1962.7262 0.27930375 0.23029397 0.34081423 0.26680305 -1962.7262 0 1419600 -1962.7262 -1962.7262 -0.22649996 -0.66494102 -0.12582877 0.1112699 -1962.7262 0 1419700 -1962.7262 -1962.7262 -0.011443483 0.03033722 0.015475553 -0.080143221 -1962.7262 0 1419800 -1962.7262 -1962.7262 0.0064889997 0.0060752584 0.0029553388 0.010436402 -1962.7262 0 1419900 -1962.7262 -1962.7262 0.00023935352 0.00041773301 0.00040989459 -0.00010956702 -1962.7262 0 1420000 -1962.7262 -1962.7262 -2.861234e-07 -4.9491539e-07 -3.8458896e-07 2.1134155e-08 -1962.7262 0 1420072 -1962.7262 -1962.7262 2.2795187e-09 2.4084596e-08 9.2016628e-10 -1.8166206e-08 -1962.7262 0 Loop time of 2.83926 on 1 procs for 984 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.69738885 -1962.72616314 -1962.72616314 Force two-norm initial, final = 9.29073 4.5153e-11 Force max component initial, final = 8.87245 2.09587e-11 Final line search alpha, max atom move = 1 2.09587e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1306 | 2.1306 | 2.1306 | 0.0 | 75.04 Neigh | 0.42058 | 0.42058 | 0.42058 | 0.0 | 14.81 Comm | 0.080746 | 0.080746 | 0.080746 | 0.0 | 2.84 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.04 Other | | 0.206 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1420072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420072 -1963.3826 -1963.3826 -4067.7289 1111.2062 -574.76895 -12739.624 -1963.3826 0 1420100 -1963.4238 -1963.4238 -645.13918 -404.5948 -979.0364 -551.78632 -1963.4238 0 1420200 -1963.4283 -1963.4283 -240.57045 1.3421423 -594.0095 -129.044 -1963.4283 0 1420300 -1963.4285 -1963.4285 -1.7609993 -0.80545453 -3.5374722 -0.94007104 -1963.4285 0 1420400 -1963.4285 -1963.4285 -23.284613 -45.189634 0.25867436 -24.922878 -1963.4285 0 1420500 -1963.4285 -1963.4285 -0.91017701 -0.4711227 -1.7443722 -0.51503618 -1963.4285 0 1420600 -1963.4285 -1963.4285 0.64062989 0.87513266 0.86591788 0.18083914 -1963.4285 0 1420700 -1963.4285 -1963.4285 0.055934839 -0.21901198 0.3968961 -0.010079606 -1963.4285 0 1420800 -1963.4285 -1963.4285 -0.0096291362 0.015410746 0.12246073 -0.16675889 -1963.4285 0 1420900 -1963.4285 -1963.4285 -0.0014189571 0.00054489762 0.00037142337 -0.0051731923 -1963.4285 0 1421000 -1963.4285 -1963.4285 -3.6260844e-05 -0.001075272 0.0026467089 -0.0016802195 -1963.4285 0 1421100 -1963.4285 -1963.4285 5.4908875e-07 3.6917423e-06 3.0624926e-06 -5.1069687e-06 -1963.4285 0 1421200 -1963.4285 -1963.4285 7.9096588e-08 3.4124346e-08 1.0811613e-07 9.5049288e-08 -1963.4285 0 1421252 -1963.4285 -1963.4285 -8.8731841e-08 -5.1180036e-08 -1.7987435e-07 -3.5141141e-08 -1963.4285 0 Loop time of 2.30664 on 1 procs for 1180 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 = -1963.38257201 -1963.42850781 -1963.42850781 Force two-norm initial, final = 11.6137 1.66963e-10 Force max component initial, final = 11.0864 1.56487e-10 Final line search alpha, max atom move = 1 1.56487e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7095 | 1.7095 | 1.7095 | 0.0 | 74.11 Neigh | 0.2534 | 0.2534 | 0.2534 | 0.0 | 10.99 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 4.54 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.05 Other | | 0.2374 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1421252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421252 -1964.2213 -1964.2213 -4980.1141 1120.6706 -814.43271 -15246.58 -1964.2213 0 1421300 -1964.2854 -1964.2854 -378.67611 -289.09789 -419.97399 -426.95645 -1964.2854 0 1421400 -1964.288 -1964.288 -8.9911568 -13.151524 -8.9559302 -4.8660162 -1964.288 0 1421500 -1964.288 -1964.288 1.9652093 4.5102144 1.7136741 -0.32826057 -1964.288 0 1421600 -1964.288 -1964.288 -3.7410194 -3.3723852 -2.6089656 -5.2417074 -1964.288 0 1421700 -1964.288 -1964.288 2.536088 1.3008305 -0.36851794 6.6759515 -1964.288 0 1421800 -1964.288 -1964.288 0.44398307 0.56604413 0.35098307 0.414922 -1964.288 0 1421900 -1964.288 -1964.288 0.36632687 0.4391448 0.42638134 0.23345446 -1964.288 0 1422000 -1964.288 -1964.288 0.0047645278 0.023934999 -0.026027755 0.01638634 -1964.288 0 1422100 -1964.288 -1964.288 0.00070271941 0.002989527 -0.0025133295 0.0016319607 -1964.288 0 1422200 -1964.288 -1964.288 5.1199111e-07 6.3374438e-06 -4.8714154e-06 6.9944982e-08 -1964.288 0 1422286 -1964.288 -1964.288 1.1648504e-07 1.0057199e-07 1.4676923e-07 1.0211388e-07 -1964.288 0 Loop time of 2.31079 on 1 procs for 1034 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 = -1964.22131694 -1964.28803036 -1964.28803036 Force two-norm initial, final = 13.8883 2.45814e-10 Force max component initial, final = 13.2638 1.27638e-10 Final line search alpha, max atom move = 1 1.27638e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7886 | 1.7886 | 1.7886 | 0.0 | 77.40 Neigh | 0.21588 | 0.21588 | 0.21588 | 0.0 | 9.34 Comm | 0.071633 | 0.071633 | 0.071633 | 0.0 | 3.10 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.05 Other | | 0.2332 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59909 ave 59909 max 59909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59909 Ave neighs/atom = 516.457 Neighbor list builds = 182 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 : 1422286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422286 -1965.2114 -1965.2114 -5721.6699 1184.6799 -853.46749 -17496.222 -1965.2114 0 1422300 -1965.2826 -1965.2826 738.13432 1639.149 3001.5702 -2426.3162 -1965.2826 0 1422400 -1965.3004 -1965.3004 -14.769705 64.555181 -103.3876 -5.4767 -1965.3004 0 1422500 -1965.3004 -1965.3004 -1.8387623 -20.231717 40.633252 -25.917822 -1965.3004 0 1422600 -1965.3005 -1965.3005 0.67239296 -2.4854749 2.9048149 1.5978388 -1965.3005 0 1422700 -1965.3005 -1965.3005 -0.28783992 -0.32762877 -0.18510282 -0.35078817 -1965.3005 0 1422800 -1965.3005 -1965.3005 -0.54416675 -0.90079312 -0.76480225 0.03309512 -1965.3005 0 1422900 -1965.3005 -1965.3005 -0.42255982 -0.45395696 -0.71046582 -0.10325668 -1965.3005 0 1422907 -1965.3005 -1965.3005 0.24292751 0.17177816 0.52863614 0.02836825 -1965.3005 0 Loop time of 1.66325 on 1 procs for 621 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.21139468 -1965.30045506 -1965.30045506 Force two-norm initial, final = 15.928 0.000655184 Force max component initial, final = 15.2149 0.000459527 Final line search alpha, max atom move = 1 0.000459527 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 71.80 Neigh | 0.23176 | 0.23176 | 0.23176 | 0.0 | 13.93 Comm | 0.092966 | 0.092966 | 0.092966 | 0.0 | 5.59 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.1433 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1422907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422907 -1966.3381 -1966.3381 -6267.4615 1124.4609 -820.15724 -19106.688 -1966.3381 0 1423000 -1966.4464 -1966.4464 625.16631 3235.0978 -308.50155 -1051.0973 -1966.4464 0 1423100 -1966.4474 -1966.4474 -32.523335 -117.57719 34.308525 -14.301339 -1966.4474 0 1423200 -1966.4475 -1966.4475 -1.6598921 -9.0877371 3.8081909 0.29986988 -1966.4475 0 1423300 -1966.4475 -1966.4475 -0.16224487 5.6572837 1.4706347 -7.614653 -1966.4475 0 1423400 -1966.4475 -1966.4475 -0.41836847 -4.7482755 -2.3000957 5.7932658 -1966.4475 0 1423500 -1966.4475 -1966.4475 0.15396271 0.8648031 0.7557432 -1.1586582 -1966.4475 0 1423600 -1966.4475 -1966.4475 0.14229462 -0.39020306 1.5553567 -0.73826975 -1966.4475 0 1423700 -1966.4475 -1966.4475 0.021740425 0.061777356 0.0121899 -0.0087459814 -1966.4475 0 1423800 -1966.4475 -1966.4475 0.0010697411 0.0043118303 0.00045173074 -0.0015543377 -1966.4475 0 1423900 -1966.4475 -1966.4475 0.00012706643 0.00043721725 0.00012695008 -0.00018296805 -1966.4475 0 1424000 -1966.4475 -1966.4475 9.0693825e-05 7.3379488e-05 7.0641829e-05 0.00012806016 -1966.4475 0 1424053 -1966.4475 -1966.4475 -1.2964114e-06 -1.0097586e-06 1.1720028e-06 -4.0514782e-06 -1966.4475 0 Loop time of 2.38064 on 1 procs for 1146 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 = -1966.33805884 -1966.44747081 -1966.44747081 Force two-norm initial, final = 17.3977 3.7949e-09 Force max component initial, final = 16.608 3.52177e-09 Final line search alpha, max atom move = 1 3.52177e-09 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8102 | 1.8102 | 1.8102 | 0.0 | 76.04 Neigh | 0.24692 | 0.24692 | 0.24692 | 0.0 | 10.37 Comm | 0.080468 | 0.080468 | 0.080468 | 0.0 | 3.38 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.06 Other | | 0.2414 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1424053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424053 -1967.5639 -1967.5639 -6584.9818 920.61205 -771.13649 -19904.421 -1967.5639 0 1424100 -1967.6792 -1967.6792 -1168.5128 -1763.4134 -1581.5689 -160.55623 -1967.6792 0 1424200 -1967.6863 -1967.6863 36.448953 87.27613 121.17102 -99.100287 -1967.6863 0 1424300 -1967.6866 -1967.6866 -104.77457 -110.1444 -112.37801 -91.801291 -1967.6866 0 1424400 -1967.6866 -1967.6866 -11.363302 -33.841601 12.212606 -12.460912 -1967.6866 0 1424500 -1967.6866 -1967.6866 1.9856574 -4.16716 6.9838567 3.1402754 -1967.6866 0 1424600 -1967.6866 -1967.6866 1.9214793 4.490982 0.42837738 0.84507856 -1967.6866 0 1424700 -1967.6866 -1967.6866 -0.0031894866 -0.0060392663 0.0043392786 -0.0078684721 -1967.6866 0 1424765 -1967.6866 -1967.6866 7.7672321e-05 0.0019651365 -0.0013924749 -0.00033964471 -1967.6866 0 Loop time of 1.7055 on 1 procs for 712 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 = -1967.56394867 -1967.68658977 -1967.68658977 Force two-norm initial, final = 18.1331 3.97232e-06 Force max component initial, final = 17.2931 1.70629e-06 Final line search alpha, max atom move = 1 1.70629e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 64.93 Neigh | 0.39378 | 0.39378 | 0.39378 | 0.0 | 23.09 Comm | 0.059043 | 0.059043 | 0.059043 | 0.0 | 3.46 Output | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.05 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.05 Other | | 0.1435 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 264 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 : 1424765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424765 -1968.8149 -1968.8149 -6651.278 441.13515 -658.80403 -19736.165 -1968.8149 0 1424800 -1968.9274 -1968.9274 1624.1621 1641.3436 1678.5678 1552.5748 -1968.9274 0 1424900 -1968.9365 -1968.9365 -87.648542 -9.7159638 -65.700956 -187.52871 -1968.9365 0 1425000 -1968.9368 -1968.9368 -20.423867 40.304317 -18.463741 -83.112179 -1968.9368 0 1425100 -1968.9368 -1968.9368 -0.30445496 -1.8084889 7.8152836 -6.9201596 -1968.9368 0 1425200 -1968.9368 -1968.9368 0.98560373 1.1510946 1.1230323 0.68268432 -1968.9368 0 1425300 -1968.9368 -1968.9368 -1.9466278 -2.3564568 -3.2474929 -0.23593378 -1968.9368 0 1425400 -1968.9368 -1968.9368 0.26887535 0.69955682 -1.0525849 1.1596542 -1968.9368 0 1425449 -1968.9368 -1968.9368 -0.0015620838 -0.076247567 -0.0050435586 0.076604874 -1968.9368 0 Loop time of 1.54471 on 1 procs for 684 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 = -1968.81493732 -1968.93676178 -1968.93676178 Force two-norm initial, final = 17.9696 9.7342e-05 Force max component initial, final = 17.1385 6.65266e-05 Final line search alpha, max atom move = 1 6.65266e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0929 | 1.0929 | 1.0929 | 0.0 | 70.75 Neigh | 0.26489 | 0.26489 | 0.26489 | 0.0 | 17.15 Comm | 0.057607 | 0.057607 | 0.057607 | 0.0 | 3.73 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.05 Other | | 0.1284 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1425449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425449 -1969.9702 -1969.9702 -5921.2031 -59.601696 -207.42622 -17496.582 -1969.9702 0 1425500 -1970.0636 -1970.0636 -1060.1927 -61.575051 -2507.7742 -611.22892 -1970.0636 0 1425600 -1970.0679 -1970.0679 25.692916 -29.564046 81.423782 25.219011 -1970.0679 0 1425700 -1970.0679 -1970.0679 54.573227 89.916584 8.6307856 65.172313 -1970.0679 0 1425800 -1970.0679 -1970.0679 0.57944198 2.0502031 1.704185 -2.0160622 -1970.0679 0 1425900 -1970.0679 -1970.0679 -0.37038087 -0.52483361 -0.26328204 -0.32302698 -1970.0679 0 1426000 -1970.0679 -1970.0679 -0.0021596526 0.014041119 -0.0015959726 -0.018924104 -1970.0679 0 1426100 -1970.0679 -1970.0679 0.016056876 0.010452782 0.010961942 0.026755905 -1970.0679 0 1426200 -1970.0679 -1970.0679 -0.00041522106 -0.0018232818 0.0011512364 -0.00057361786 -1970.0679 0 1426202 -1970.0679 -1970.0679 -0.00013594206 -1.0075547e-05 -0.00027553728 -0.00012221336 -1970.0679 0 Loop time of 1.69157 on 1 procs for 753 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 = -1969.97021339 -1970.06790701 -1970.06790701 Force two-norm initial, final = 15.9426 5.01571e-07 Force max component initial, final = 15.1864 2.39066e-07 Final line search alpha, max atom move = 1 2.39066e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2443 | 1.2443 | 1.2443 | 0.0 | 73.56 Neigh | 0.22573 | 0.22573 | 0.22573 | 0.0 | 13.34 Comm | 0.072324 | 0.072324 | 0.072324 | 0.0 | 4.28 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.05 Other | | 0.1481 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1426202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426202 -1970.8566 -1970.8566 -4448.0687 -664.04199 331.17653 -13011.341 -1970.8566 0 1426300 -1970.9095 -1970.9095 71.650162 139.9636 143.17538 -68.188502 -1970.9095 0 1426400 -1970.9099 -1970.9099 51.491574 52.744957 88.264299 13.465467 -1970.9099 0 1426500 -1970.9099 -1970.9099 -0.66141462 -6.1577407 -6.9846558 11.158153 -1970.9099 0 1426600 -1970.9099 -1970.9099 2.5747988 2.2738674 2.7153064 2.7352227 -1970.9099 0 1426700 -1970.9099 -1970.9099 0.0088282382 0.043936868 -0.0028014599 -0.014650694 -1970.9099 0 1426800 -1970.9099 -1970.9099 0.0003705428 0.0016307426 0.0025141422 -0.0030332564 -1970.9099 0 1426900 -1970.9099 -1970.9099 3.6087279e-07 1.6584464e-06 -2.7400515e-06 2.1642234e-06 -1970.9099 0 1426947 -1970.9099 -1970.9099 -3.9360586e-06 -7.0558232e-06 -4.7465712e-06 -5.781177e-09 -1970.9099 0 Loop time of 1.59419 on 1 procs for 745 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 = -1970.85656239 -1970.90993597 -1970.90993597 Force two-norm initial, final = 11.8831 7.52775e-09 Force max component initial, final = 11.2887 6.11942e-09 Final line search alpha, max atom move = 1 6.11942e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1674 | 1.1674 | 1.1674 | 0.0 | 73.23 Neigh | 0.25628 | 0.25628 | 0.25628 | 0.0 | 16.08 Comm | 0.053082 | 0.053082 | 0.053082 | 0.0 | 3.33 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.1164 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1426947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426947 -1971.2896 -1971.2896 -2199.6537 -1451.9085 1026.733 -6173.7856 -1971.2896 0 1427000 -1971.3007 -1971.3007 -190.91003 -126.71971 -279.06534 -166.94503 -1971.3007 0 1427100 -1971.3011 -1971.3011 -11.247345 -24.440063 8.7680724 -18.070044 -1971.3011 0 1427200 -1971.3012 -1971.3012 -0.77418128 -2.0084193 4.8241047 -5.1382292 -1971.3012 0 1427300 -1971.3012 -1971.3012 3.9072363 3.6968651 13.906848 -5.8820039 -1971.3012 0 1427400 -1971.3012 -1971.3012 0.10422903 0.56179315 -0.0097653706 -0.23934068 -1971.3012 0 1427500 -1971.3012 -1971.3012 0.084643254 0.079509819 0.10842577 0.065994177 -1971.3012 0 1427600 -1971.3012 -1971.3012 -0.025786077 -0.017618815 -0.015324108 -0.044415307 -1971.3012 0 1427700 -1971.3012 -1971.3012 -0.063760358 -0.044902851 -0.088783513 -0.057594711 -1971.3012 0 1427800 -1971.3012 -1971.3012 -0.00042881389 -0.0034267701 0.0067978627 -0.0046575343 -1971.3012 0 1427900 -1971.3012 -1971.3012 0.030189649 0.053840203 0.018039613 0.018689131 -1971.3012 0 1428000 -1971.3012 -1971.3012 0.0048203075 0.0034916149 0.0087882654 0.0021810422 -1971.3012 0 1428100 -1971.3012 -1971.3012 2.2323734e-05 -0.00013102784 0.00013247831 6.5520728e-05 -1971.3012 0 1428200 -1971.3012 -1971.3012 1.884667e-06 2.0115461e-06 1.6400616e-06 2.0023933e-06 -1971.3012 0 1428274 -1971.3012 -1971.3012 -3.334694e-08 -2.647352e-08 -5.0070901e-08 -2.3496399e-08 -1971.3012 0 Loop time of 2.37487 on 1 procs for 1327 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 = -1971.28955945 -1971.30115242 -1971.30115242 Force two-norm initial, final = 5.83801 6.63054e-11 Force max component initial, final = 5.35484 4.34214e-11 Final line search alpha, max atom move = 1 4.34214e-11 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9363 | 1.9363 | 1.9363 | 0.0 | 81.53 Neigh | 0.14284 | 0.14284 | 0.14284 | 0.0 | 6.01 Comm | 0.081243 | 0.081243 | 0.081243 | 0.0 | 3.42 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.06 Other | | 0.2127 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 1428274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428274 -1971.1767 -1971.1767 596.79981 -2160.7276 1913.8921 2037.235 -1971.1767 0 1428300 -1971.1781 -1971.1781 -174.78619 -10.551622 -291.46338 -222.34357 -1971.1781 0 1428400 -1971.1782 -1971.1782 -10.82789 3.2657138 -6.395219 -29.354165 -1971.1782 0 1428500 -1971.1782 -1971.1782 -1.7617479 -2.0975891 -0.2919802 -2.8956744 -1971.1782 0 1428600 -1971.1782 -1971.1782 -0.60346253 -3.1555741 2.1302994 -0.78511291 -1971.1782 0 1428700 -1971.1782 -1971.1782 -0.55654055 0.67503575 -0.2743298 -2.0703276 -1971.1782 0 1428800 -1971.1782 -1971.1782 -0.27245734 -0.24909019 -0.30929438 -0.25898746 -1971.1782 0 1428900 -1971.1782 -1971.1782 0.21416047 0.038258145 -0.082232128 0.68645539 -1971.1782 0 1429000 -1971.1782 -1971.1782 0.03892627 0.20982626 0.028345712 -0.12139316 -1971.1782 0 1429100 -1971.1782 -1971.1782 0.029788656 0.024768258 0.04445109 0.020146619 -1971.1782 0 1429200 -1971.1782 -1971.1782 0.006250643 0.008851784 0.0064554975 0.0034446475 -1971.1782 0 1429300 -1971.1782 -1971.1782 0.0087802734 -0.016485196 0.021199995 0.021626021 -1971.1782 0 1429400 -1971.1782 -1971.1782 -4.2414691e-06 8.8930294e-07 -5.2894465e-06 -8.3242637e-06 -1971.1782 0 1429500 -1971.1782 -1971.1782 3.4859786e-08 2.4303348e-07 8.01373e-08 -2.1859142e-07 -1971.1782 0 1429529 -1971.1782 -1971.1782 -6.395476e-07 -5.4989774e-07 -2.8097284e-07 -1.0877722e-06 -1971.1782 0 Loop time of 2.31873 on 1 procs for 1255 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 = -1971.17673738 -1971.17818342 -1971.17818342 Force two-norm initial, final = 3.12145 1.11775e-09 Force max component initial, final = 1.87385 9.43332e-10 Final line search alpha, max atom move = 1 9.43332e-10 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8682 | 1.8682 | 1.8682 | 0.0 | 80.57 Neigh | 0.14874 | 0.14874 | 0.14874 | 0.0 | 6.41 Comm | 0.074927 | 0.074927 | 0.074927 | 0.0 | 3.23 Output | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.03 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.06 Other | | 0.2247 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 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 : 1429529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429529 -1970.586 -1970.586 3266.8802 -2554.5817 2568.5112 9786.7109 -1970.586 0 1429600 -1970.6121 -1970.6121 -6.1329525 -47.729408 5.739691 23.59086 -1970.6121 0 1429700 -1970.6127 -1970.6127 3.3801852 -32.502078 47.0793 -4.436667 -1970.6127 0 1429800 -1970.6127 -1970.6127 22.903232 32.631498 12.400512 23.677687 -1970.6127 0 1429900 -1970.6127 -1970.6127 -0.0080271443 -2.873884 2.2023431 0.64745945 -1970.6127 0 1430000 -1970.6127 -1970.6127 0.37275937 -0.14530049 1.0062267 0.25735191 -1970.6127 0 1430090 -1970.6127 -1970.6127 0.043615509 0.049633593 0.06086453 0.020348404 -1970.6127 0 Loop time of 1.36856 on 1 procs for 561 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 = -1970.58599483 -1970.61273767 -1970.61273767 Force two-norm initial, final = 9.46325 7.08543e-05 Force max component initial, final = 8.48765 5.27903e-05 Final line search alpha, max atom move = 1 5.27903e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99132 | 0.99132 | 0.99132 | 0.0 | 72.44 Neigh | 0.19767 | 0.19767 | 0.19767 | 0.0 | 14.44 Comm | 0.064197 | 0.064197 | 0.064197 | 0.0 | 4.69 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.1146 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 1430090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430090 -1969.7022 -1969.7022 5194.4628 -2677.0375 2941.808 15318.618 -1969.7022 0 1430100 -1969.7514 -1969.7514 330.38606 -426.72848 31.314283 1386.5724 -1969.7514 0 1430200 -1969.7632 -1969.7632 20.852908 30.913647 31.652744 -0.0076660978 -1969.7632 0 1430300 -1969.7634 -1969.7634 -5.7842365 2.8472059 -9.3090966 -10.890819 -1969.7634 0 1430400 -1969.7634 -1969.7634 -7.7885251 9.9549043 -17.710308 -15.610171 -1969.7634 0 1430500 -1969.7634 -1969.7634 -1.7549905 -2.4435086 -1.4823232 -1.3391395 -1969.7634 0 1430600 -1969.7634 -1969.7634 -0.030344109 0.18470642 -0.25799815 -0.017740597 -1969.7634 0 1430700 -1969.7634 -1969.7634 -0.081431942 -0.064525882 -0.12022874 -0.059541202 -1969.7634 0 1430800 -1969.7634 -1969.7634 0.10544113 -0.034610047 -0.18765159 0.53858502 -1969.7634 0 1430900 -1969.7634 -1969.7634 9.4515635e-05 0.0001185209 0.00012891934 3.6106669e-05 -1969.7634 0 1431000 -1969.7634 -1969.7634 2.9399492e-07 4.3872916e-07 2.435058e-07 1.9974979e-07 -1969.7634 0 1431100 -1969.7634 -1969.7634 -4.7280562e-08 -3.7919168e-08 -5.9998113e-08 -4.3924405e-08 -1969.7634 0 1431104 -1969.7634 -1969.7634 -1.2289475e-08 -1.3238822e-08 -1.4303328e-08 -9.3262754e-09 -1969.7634 0 Loop time of 2.48136 on 1 procs for 1014 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 = -1969.70217564 -1969.76336385 -1969.76336385 Force two-norm initial, final = 14.372 8.70463e-11 Force max component initial, final = 13.2878 2.20161e-11 Final line search alpha, max atom move = 1 2.20161e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9133 | 1.9133 | 1.9133 | 0.0 | 77.11 Neigh | 0.22935 | 0.22935 | 0.22935 | 0.0 | 9.24 Comm | 0.098427 | 0.098427 | 0.098427 | 0.0 | 3.97 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.05 Other | | 0.2387 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 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 : 1431104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431104 -1968.717 -1968.717 5958.6195 -2705.4759 2937.8617 17643.473 -1968.717 0 1431200 -1968.7965 -1968.7965 -571.78164 -636.56927 -736.69377 -342.08187 -1968.7965 0 1431300 -1968.797 -1968.797 2.344253 55.402686 -13.318757 -35.051171 -1968.797 0 1431400 -1968.797 -1968.797 -4.5498132 -3.2188971 -10.587654 0.15711199 -1968.797 0 1431500 -1968.797 -1968.797 -1.3968126 -4.1707968 1.8063343 -1.8259752 -1968.797 0 1431555 -1968.797 -1968.797 -0.36272772 -0.68994142 0.039918726 -0.43816046 -1968.797 0 Loop time of 1.42836 on 1 procs for 451 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 = -1968.71702525 -1968.79702739 -1968.79702739 Force two-norm initial, final = 16.447 0.000810933 Force max component initial, final = 15.3091 0.000598957 Final line search alpha, max atom move = 1 0.000598957 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87616 | 0.87616 | 0.87616 | 0.0 | 61.34 Neigh | 0.34614 | 0.34614 | 0.34614 | 0.0 | 24.23 Comm | 0.054827 | 0.054827 | 0.054827 | 0.0 | 3.84 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.04 Other | | 0.1506 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 194 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 : 1431555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431555 -1967.7558 -1967.7558 6069.5429 -2443.9436 2714.5638 17938.008 -1967.7558 0 1431600 -1967.833 -1967.833 -4.8484111 343.19079 -174.877 -182.85902 -1967.833 0 1431700 -1967.8364 -1967.8364 -36.210009 -95.908346 11.087128 -23.808808 -1967.8364 0 1431800 -1967.8365 -1967.8365 -1.2955343 1.5099618 -2.2562965 -3.1402682 -1967.8365 0 1431900 -1967.8365 -1967.8365 4.3582259 3.9633035 4.7530129 4.3583612 -1967.8365 0 1432000 -1967.8365 -1967.8365 -0.088530526 -0.14824797 -0.89925156 0.78190795 -1967.8365 0 1432100 -1967.8365 -1967.8365 -0.0026454204 0.27277675 0.32395332 -0.60466633 -1967.8365 0 1432200 -1967.8365 -1967.8365 0.82336992 0.38541498 0.20913121 1.8755636 -1967.8365 0 1432300 -1967.8365 -1967.8365 0.010003826 -0.010981416 0.019340824 0.021652071 -1967.8365 0 1432400 -1967.8365 -1967.8365 -0.0024398708 0.005612677 -0.0047496702 -0.0081826191 -1967.8365 0 1432500 -1967.8365 -1967.8365 0.00079458879 0.0009011185 -0.0017896576 0.0032723055 -1967.8365 0 1432600 -1967.8365 -1967.8365 -0.00020891592 0.00013888228 -0.00038616902 -0.00037946103 -1967.8365 0 1432700 -1967.8365 -1967.8365 -5.7182979e-07 -1.8304508e-06 8.3824352e-07 -7.2328207e-07 -1967.8365 0 1432701 -1967.8365 -1967.8365 1.1821963e-06 1.5121797e-06 7.2657553e-07 1.3078336e-06 -1967.8365 0 Loop time of 2.61627 on 1 procs for 1146 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 = -1967.75576292 -1967.8365453 -1967.8365453 Force two-norm initial, final = 16.6331 2.40171e-09 Force max component initial, final = 15.5702 1.31321e-09 Final line search alpha, max atom move = 1 1.31321e-09 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0592 | 2.0592 | 2.0592 | 0.0 | 78.71 Neigh | 0.22598 | 0.22598 | 0.22598 | 0.0 | 8.64 Comm | 0.090997 | 0.090997 | 0.090997 | 0.0 | 3.48 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.05 Other | | 0.2386 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 1432701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432701 -1966.8933 -1966.8933 5496.7994 -2301.5474 2330.5487 16461.397 -1966.8933 0 1432800 -1966.9603 -1966.9603 -40.31892 -95.81007 93.809256 -118.95595 -1966.9603 0 1432900 -1966.9611 -1966.9611 56.561255 76.615547 80.78995 12.278268 -1966.9611 0 1433000 -1966.9611 -1966.9611 -0.031697379 -4.6862516 -10.4422 15.03336 -1966.9611 0 1433100 -1966.9611 -1966.9611 5.1810651 9.023191 1.3544389 5.1655654 -1966.9611 0 1433200 -1966.9611 -1966.9611 -0.27915798 0.84137799 -3.3749154 1.6960634 -1966.9611 0 1433300 -1966.9611 -1966.9611 -0.0013685218 -0.061481291 0.0026005005 0.054775225 -1966.9611 0 1433400 -1966.9611 -1966.9611 0.01388535 0.094059213 0.046391423 -0.098794588 -1966.9611 0 1433500 -1966.9611 -1966.9611 -1.1816647e-06 -1.5473842e-05 3.2594713e-05 -2.0665865e-05 -1966.9611 0 1433549 -1966.9611 -1966.9611 3.9938814e-06 8.5865641e-06 -1.1134247e-06 4.5085048e-06 -1966.9611 0 Loop time of 1.64701 on 1 procs for 848 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 = -1966.89329707 -1966.96106758 -1966.96106758 Force two-norm initial, final = 15.2486 8.539e-09 Force max component initial, final = 14.2938 7.45913e-09 Final line search alpha, max atom move = 1 7.45913e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1823 | 1.1823 | 1.1823 | 0.0 | 71.78 Neigh | 0.25608 | 0.25608 | 0.25608 | 0.0 | 15.55 Comm | 0.060428 | 0.060428 | 0.060428 | 0.0 | 3.67 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.06 Other | | 0.1471 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 1433549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433549 -1966.1617 -1966.1617 4779.4881 -1814.3287 1951.9973 14200.796 -1966.1617 0 1433600 -1966.209 -1966.209 82.690479 -677.96528 506.78695 419.24976 -1966.209 0 1433700 -1966.2118 -1966.2118 -48.589055 91.619568 -70.798048 -166.58869 -1966.2118 0 1433800 -1966.212 -1966.212 -1.1596583 4.0722135 -5.1133599 -2.4378287 -1966.212 0 1433900 -1966.212 -1966.212 1.7717721 2.0573367 2.1841576 1.0738221 -1966.212 0 1434000 -1966.212 -1966.212 8.5989892 -16.760202 21.371385 21.185785 -1966.212 0 1434100 -1966.212 -1966.212 0.35334306 0.23300521 0.27276837 0.55425558 -1966.212 0 1434200 -1966.212 -1966.212 0.07461571 0.24676293 -0.048787342 0.025871545 -1966.212 0 1434300 -1966.212 -1966.212 -0.00010342159 -0.003908526 0.0035891224 9.1388214e-06 -1966.212 0 1434400 -1966.212 -1966.212 -6.4703196e-07 -6.4036863e-07 -6.4018641e-07 -6.6054083e-07 -1966.212 0 1434419 -1966.212 -1966.212 -4.6995668e-07 -4.4035682e-07 -4.1895928e-07 -5.5055394e-07 -1966.212 0 Loop time of 1.59539 on 1 procs for 870 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.16166613 -1966.21203507 -1966.21203507 Force two-norm initial, final = 13.1214 7.27762e-10 Force max component initial, final = 12.3351 4.78213e-10 Final line search alpha, max atom move = 1 4.78213e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 72.12 Neigh | 0.24825 | 0.24825 | 0.24825 | 0.0 | 15.56 Comm | 0.060247 | 0.060247 | 0.060247 | 0.0 | 3.78 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.06 Other | | 0.1352 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 232 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 : 1434419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434419 -1965.5781 -1965.5781 3784.2449 -1554.7356 1503.9968 11403.473 -1965.5781 0 1434500 -1965.6103 -1965.6103 -101.49912 -323.74703 -93.740618 112.99028 -1965.6103 0 1434600 -1965.6108 -1965.6108 -10.397559 -39.400969 15.498835 -7.2905426 -1965.6108 0 1434700 -1965.6109 -1965.6109 -3.5412551 -5.3665471 -3.2581025 -1.9991158 -1965.6109 0 1434800 -1965.6109 -1965.6109 -13.850718 -31.079174 -16.975277 6.5022972 -1965.6109 0 1434855 -1965.6109 -1965.6109 -0.19787138 -0.27074001 -0.47043411 0.14755998 -1965.6109 0 Loop time of 1.18331 on 1 procs for 436 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 = -1965.57812272 -1965.61086132 -1965.61086132 Force two-norm initial, final = 10.5373 0.000519085 Force max component initial, final = 9.90836 0.000408847 Final line search alpha, max atom move = 1 0.000408847 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79999 | 0.79999 | 0.79999 | 0.0 | 67.61 Neigh | 0.25458 | 0.25458 | 0.25458 | 0.0 | 21.51 Comm | 0.038031 | 0.038031 | 0.038031 | 0.0 | 3.21 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.04 Other | | 0.09014 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 1434855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434855 -1965.1473 -1965.1473 2842.7979 -1100.8745 1124.8923 8504.3761 -1965.1473 0 1434900 -1965.1646 -1965.1646 -104.13954 -80.08453 -131.41741 -100.91668 -1965.1646 0 1435000 -1965.1655 -1965.1655 -5.3867517 -13.798067 3.6533748 -6.0155624 -1965.1655 0 1435100 -1965.1655 -1965.1655 34.480793 14.514775 32.676561 56.251042 -1965.1655 0 1435200 -1965.1655 -1965.1655 1.3083864 1.4530946 1.6396566 0.83240807 -1965.1655 0 1435300 -1965.1655 -1965.1655 1.6470266 -5.4281394 2.7157593 7.65346 -1965.1655 0 1435400 -1965.1655 -1965.1655 0.16252202 0.44971025 0.0060545291 0.031801275 -1965.1655 0 1435500 -1965.1655 -1965.1655 0.0051096205 0.0021612816 0.024627779 -0.0114602 -1965.1655 0 1435600 -1965.1655 -1965.1655 0.00024571675 0.00025188797 0.00023574027 0.00024952201 -1965.1655 0 1435662 -1965.1655 -1965.1655 -1.0396369e-07 -2.7067981e-07 1.0862689e-07 -1.4983815e-07 -1965.1655 0 Loop time of 1.79478 on 1 procs for 807 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 = -1965.14733272 -1965.16551012 -1965.16551012 Force two-norm initial, final = 7.8446 3.55872e-10 Force max component initial, final = 7.39122 2.35302e-10 Final line search alpha, max atom move = 1 2.35302e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2969 | 1.2969 | 1.2969 | 0.0 | 72.26 Neigh | 0.29885 | 0.29885 | 0.29885 | 0.0 | 16.65 Comm | 0.054137 | 0.054137 | 0.054137 | 0.0 | 3.02 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.05 Other | | 0.1438 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1435662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435662 -1964.8726 -1964.8726 1720.4319 -856.66108 666.93655 5351.0201 -1964.8726 0 1435700 -1964.8796 -1964.8796 -307.25533 -420.43617 -567.16762 65.837793 -1964.8796 0 1435800 -1964.88 -1964.88 5.3515303 128.20733 -112.13126 -0.021486804 -1964.88 0 1435900 -1964.88 -1964.88 -1.5424691 -3.3597335 0.96098764 -2.2286616 -1964.88 0 1436000 -1964.88 -1964.88 3.4381098 4.1803437 3.2952576 2.8387281 -1964.88 0 1436100 -1964.88 -1964.88 -0.37263545 -0.50932358 0.24391003 -0.8524928 -1964.88 0 1436200 -1964.88 -1964.88 0.014751578 0.2495617 -0.065347262 -0.13995971 -1964.88 0 Loop time of 1.51719 on 1 procs for 538 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 = -1964.87259598 -1964.88001195 -1964.88001195 Force two-norm initial, final = 4.95482 0.000266932 Force max component initial, final = 4.65151 0.000216968 Final line search alpha, max atom move = 1 0.000216968 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95603 | 0.95603 | 0.95603 | 0.0 | 63.01 Neigh | 0.31505 | 0.31505 | 0.31505 | 0.0 | 20.77 Comm | 0.065615 | 0.065615 | 0.065615 | 0.0 | 4.32 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.04 Other | | 0.1798 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 157 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 : 1436200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436200 -1964.7537 -1964.7537 847.4479 -263.96241 305.12978 2501.1763 -1964.7537 0 1436300 -1964.7552 -1964.7552 -1.0991166 19.057816 -14.302196 -8.0529701 -1964.7552 0 1436400 -1964.7552 -1964.7552 -1.5694841 -1.9652034 -1.8772164 -0.86603246 -1964.7552 0 1436500 -1964.7552 -1964.7552 0.68756099 0.45282102 0.32974001 1.2801219 -1964.7552 0 1436600 -1964.7552 -1964.7552 -0.0040832539 -0.0038200876 -0.01429882 0.0058691456 -1964.7552 0 1436700 -1964.7552 -1964.7552 0.00038888695 0.0001002182 -0.00011873076 0.0011851734 -1964.7552 0 1436800 -1964.7552 -1964.7552 -1.4606592e-07 3.4585708e-05 9.0076077e-05 -0.00012509998 -1964.7552 0 1436900 -1964.7552 -1964.7552 -3.7181423e-07 -3.7533402e-07 -4.3336328e-07 -3.067454e-07 -1964.7552 0 1436926 -1964.7552 -1964.7552 -3.3557856e-07 -2.7542963e-07 -3.4555486e-07 -3.857512e-07 -1964.7552 0 Loop time of 1.56552 on 1 procs for 726 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 = -1964.75370521 -1964.75521092 -1964.75521092 Force two-norm initial, final = 2.28958 5.77579e-10 Force max component initial, final = 2.17447 3.35364e-10 Final line search alpha, max atom move = 1 3.35364e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 78.83 Neigh | 0.1221 | 0.1221 | 0.1221 | 0.0 | 7.80 Comm | 0.061787 | 0.061787 | 0.061787 | 0.0 | 3.95 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.05 Other | | 0.1466 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1436926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436926 -1964.7901 -1964.7901 -278.81783 62.910404 -108.33877 -791.02512 -1964.7901 0 1437000 -1964.7902 -1964.7902 2.5450285 -6.3336016 -24.539341 38.508028 -1964.7902 0 1437100 -1964.7902 -1964.7902 -0.30743936 -1.0179515 -0.23636334 0.33199672 -1964.7902 0 1437200 -1964.7902 -1964.7902 -1.7140842 -1.4220592 -2.0859018 -1.6342917 -1964.7902 0 1437300 -1964.7902 -1964.7902 -0.10050841 -0.077592926 -0.14140905 -0.082523244 -1964.7902 0 1437400 -1964.7902 -1964.7902 -0.013162136 -0.009519048 -0.025288765 -0.0046785961 -1964.7902 0 1437500 -1964.7902 -1964.7902 -0.011905043 -0.012786205 -0.0080687662 -0.014860158 -1964.7902 0 1437600 -1964.7902 -1964.7902 3.5283582e-05 -1.7806217e-05 0.00022718799 -0.00010353103 -1964.7902 0 1437700 -1964.7902 -1964.7902 6.4190759e-07 3.4884654e-06 3.0868339e-07 -1.871426e-06 -1964.7902 0 1437800 -1964.7902 -1964.7902 -3.4786352e-07 -3.6097915e-07 -2.8456217e-07 -3.9804923e-07 -1964.7902 0 1437900 -1964.7902 -1964.7902 -1.0389049e-07 -2.0995912e-07 -1.1643798e-07 1.4725632e-08 -1964.7902 0 1437902 -1964.7902 -1964.7902 -5.9741596e-09 4.0282878e-08 2.1876695e-08 -8.0082051e-08 -1964.7902 0 Loop time of 1.88618 on 1 procs for 976 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 = -1964.79012318 -1964.79024281 -1964.79024281 Force two-norm initial, final = 0.715992 9.72465e-11 Force max component initial, final = 0.687743 6.9626e-11 Final line search alpha, max atom move = 1 6.9626e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5103 | 1.5103 | 1.5103 | 0.0 | 80.07 Neigh | 0.13013 | 0.13013 | 0.13013 | 0.0 | 6.90 Comm | 0.065446 | 0.065446 | 0.065446 | 0.0 | 3.47 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.06 Other | | 0.1789 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1437902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437902 -1964.9822 -1964.9822 -1159.6135 553.84374 -449.8233 -3582.861 -1964.9822 0 1438000 -1964.9855 -1964.9855 -13.318929 -16.10294 -1.7162312 -22.137616 -1964.9855 0 1438100 -1964.9856 -1964.9856 -0.79563902 -3.7269757 -0.80274132 2.1428 -1964.9856 0 1438200 -1964.9856 -1964.9856 0.45413731 0.15410224 0.41281115 0.79549853 -1964.9856 0 1438300 -1964.9856 -1964.9856 -0.018331546 -0.015962886 0.0047251483 -0.0437569 -1964.9856 0 1438400 -1964.9856 -1964.9856 -0.0067988595 -0.022023148 -0.0048242956 0.0064508652 -1964.9856 0 1438500 -1964.9856 -1964.9856 -0.0015217468 -0.0015863867 -0.00032605085 -0.0026528029 -1964.9856 0 1438600 -1964.9856 -1964.9856 -0.00019993919 -0.00014992581 -0.00024340963 -0.00020648212 -1964.9856 0 1438605 -1964.9856 -1964.9856 7.7449683e-05 -0.00034277626 0.00064764115 -7.2515834e-05 -1964.9856 0 Loop time of 1.4672 on 1 procs for 703 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 = -1964.98219988 -1964.98555529 -1964.98555529 Force two-norm initial, final = 3.30721 6.72852e-07 Force max component initial, final = 3.115 5.63027e-07 Final line search alpha, max atom move = 1 5.63027e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0616 | 1.0616 | 1.0616 | 0.0 | 72.35 Neigh | 0.21288 | 0.21288 | 0.21288 | 0.0 | 14.51 Comm | 0.064568 | 0.064568 | 0.064568 | 0.0 | 4.40 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.05 Other | | 0.1272 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59931 ave 59931 max 59931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59931 Ave neighs/atom = 516.647 Neighbor list builds = 110 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 : 1438605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438605 -1965.3296 -1965.3296 -2062.7974 895.88811 -791.40694 -6292.8735 -1965.3296 0 1438700 -1965.3404 -1965.3404 -147.14701 -135.98118 -70.774097 -234.68576 -1965.3404 0 1438800 -1965.3405 -1965.3405 -4.4166724 0.48490841 -0.92904526 -12.80588 -1965.3405 0 1438900 -1965.3405 -1965.3405 5.8724509 7.2412264 3.8095046 6.5666215 -1965.3405 0 1439000 -1965.3405 -1965.3405 -2.3211653 0.31803042 -3.1725052 -4.1090212 -1965.3405 0 1439100 -1965.3405 -1965.3405 -0.034584379 -0.26055948 0.21085405 -0.054047705 -1965.3405 0 1439200 -1965.3405 -1965.3405 -0.053597924 0.0034109657 0.080392895 -0.24459763 -1965.3405 0 1439300 -1965.3405 -1965.3405 -0.028201736 0.041543353 -0.029305538 -0.096843022 -1965.3405 0 1439368 -1965.3405 -1965.3405 -0.00012888158 0.0031099402 -0.0060479068 0.0025513219 -1965.3405 0 Loop time of 1.94259 on 1 procs for 763 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 = -1965.32958956 -1965.34049906 -1965.34049906 Force two-norm initial, final = 5.81057 2.33122e-05 Force max component initial, final = 5.47066 5.25698e-06 Final line search alpha, max atom move = 1 5.25698e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3898 | 1.3898 | 1.3898 | 0.0 | 71.54 Neigh | 0.30225 | 0.30225 | 0.30225 | 0.0 | 15.56 Comm | 0.084067 | 0.084067 | 0.084067 | 0.0 | 4.33 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.05 Other | | 0.1654 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 184 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 : 1439368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439368 -1965.8308 -1965.8308 -2995.9231 1132.0416 -1164.9573 -8954.8536 -1965.8308 0 1439400 -1965.8516 -1965.8516 -269.35322 -139.73429 -824.12951 155.80414 -1965.8516 0 1439500 -1965.8533 -1965.8533 -18.227928 -32.001811 -52.729216 30.047242 -1965.8533 0 1439600 -1965.8534 -1965.8534 -0.94023619 -4.8100442 -0.085595679 2.0749313 -1965.8534 0 1439700 -1965.8534 -1965.8534 1.8952438 2.1232728 1.9817089 1.5807496 -1965.8534 0 1439800 -1965.8534 -1965.8534 -0.64728014 -1.4736812 -0.41183487 -0.056324368 -1965.8534 0 1439900 -1965.8534 -1965.8534 -0.13808149 -0.084615384 -0.25581494 -0.073814155 -1965.8534 0 1439944 -1965.8534 -1965.8534 0.030125882 0.020813193 0.076464867 -0.0069004135 -1965.8534 0 Loop time of 1.3634 on 1 procs for 576 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 = -1965.83084417 -1965.8533561 -1965.8533561 Force two-norm initial, final = 8.25748 7.00957e-05 Force max component initial, final = 7.78366 6.6451e-05 Final line search alpha, max atom move = 1 6.6451e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91081 | 0.91081 | 0.91081 | 0.0 | 66.80 Neigh | 0.29525 | 0.29525 | 0.29525 | 0.0 | 21.66 Comm | 0.047902 | 0.047902 | 0.047902 | 0.0 | 3.51 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.1086 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 1439944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439944 -1966.4831 -1966.4831 -3739.4318 1490.1887 -1431.0209 -11277.463 -1966.4831 0 1440000 -1966.5186 -1966.5186 48.906683 155.59466 -256.1967 247.32209 -1966.5186 0 1440100 -1966.52 -1966.52 -14.484428 -18.217511 -8.9018652 -16.333907 -1966.52 0 1440200 -1966.52 -1966.52 7.8421255 24.132565 19.856946 -20.463135 -1966.52 0 1440300 -1966.52 -1966.52 0.37913852 -5.9392969 1.2789519 5.7977605 -1966.52 0 1440400 -1966.52 -1966.52 -0.019901546 -1.9985716 0.086721235 1.8521458 -1966.52 0 1440463 -1966.52 -1966.52 -0.04865917 -0.032913454 -0.13065116 0.017587101 -1966.52 0 Loop time of 1.15952 on 1 procs for 519 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.48313582 -1966.52004149 -1966.52004149 Force two-norm initial, final = 10.4122 0.000179819 Force max component initial, final = 9.80036 0.000113511 Final line search alpha, max atom move = 1 0.000113511 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80815 | 0.80815 | 0.80815 | 0.0 | 69.70 Neigh | 0.19974 | 0.19974 | 0.19974 | 0.0 | 17.23 Comm | 0.043216 | 0.043216 | 0.043216 | 0.0 | 3.73 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.1077 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1440463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440463 -1967.2746 -1967.2746 -4431.3583 1851.0715 -1743.3436 -13401.803 -1967.2746 0 1440500 -1967.3236 -1967.3236 484.45868 436.00965 1077.4016 -60.035187 -1967.3236 0 1440600 -1967.3273 -1967.3273 -15.803491 208.99083 -69.238367 -187.16294 -1967.3273 0 1440700 -1967.3275 -1967.3275 6.1745849 18.72845 -5.5600216 5.355326 -1967.3275 0 1440800 -1967.3275 -1967.3275 4.4894007 -3.8546803 2.7707499 14.552132 -1967.3275 0 1440900 -1967.3275 -1967.3275 -0.71781228 -1.0781682 1.7461753 -2.8214439 -1967.3275 0 1441000 -1967.3275 -1967.3275 0.73332262 -0.2484356 1.1752834 1.27312 -1967.3275 0 1441100 -1967.3275 -1967.3275 0.34737351 0.43093073 0.56831852 0.04287126 -1967.3275 0 1441200 -1967.3275 -1967.3275 0.0014140834 -0.017428803 0.026166644 -0.0044955911 -1967.3275 0 1441300 -1967.3275 -1967.3275 6.6042117e-05 -6.7499853e-05 0.00012901207 0.00013661413 -1967.3275 0 1441400 -1967.3275 -1967.3275 1.6076549e-08 -9.1304838e-08 1.0876233e-07 3.0772153e-08 -1967.3275 0 1441406 -1967.3275 -1967.3275 -1.2396466e-08 6.1657608e-08 -1.0108308e-07 2.2360749e-09 -1967.3275 0 Loop time of 1.92083 on 1 procs for 943 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 = -1967.27459222 -1967.32750654 -1967.32750654 Force two-norm initial, final = 12.3865 1.13258e-10 Force max component initial, final = 11.6433 8.77946e-11 Final line search alpha, max atom move = 1 8.77946e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3945 | 1.3945 | 1.3945 | 0.0 | 72.60 Neigh | 0.26225 | 0.26225 | 0.26225 | 0.0 | 13.65 Comm | 0.074505 | 0.074505 | 0.074505 | 0.0 | 3.88 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.06 Other | | 0.1883 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1441406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441406 -1968.1797 -1968.1797 -4998.4982 2067.346 -2120.1404 -14942.7 -1968.1797 0 1441500 -1968.2464 -1968.2464 -5.4582785 36.250037 11.100173 -63.725045 -1968.2464 0 1441600 -1968.2471 -1968.2471 22.047106 -21.347579 70.354299 17.134598 -1968.2471 0 1441700 -1968.2471 -1968.2471 -1.353679 -8.8284709 7.8661611 -3.0987272 -1968.2471 0 1441800 -1968.2471 -1968.2471 -2.5842009 -2.5779732 -5.1296985 -0.044931091 -1968.2471 0 1441900 -1968.2471 -1968.2471 0.74462 0.83897278 -0.14175274 1.53664 -1968.2471 0 1442000 -1968.2471 -1968.2471 0.60271294 -0.59226866 0.63214233 1.7682651 -1968.2471 0 1442100 -1968.2471 -1968.2471 0.04829084 0.80272466 -0.6123194 -0.045532744 -1968.2471 0 1442200 -1968.2471 -1968.2471 -0.017195024 -0.0083488898 -0.022252396 -0.020983785 -1968.2471 0 1442300 -1968.2471 -1968.2471 -0.0019185124 -0.00054677825 -0.001692668 -0.0035160909 -1968.2471 0 1442400 -1968.2471 -1968.2471 -2.9009119e-05 -1.1667179e-06 -4.401614e-05 -4.18445e-05 -1968.2471 0 1442421 -1968.2471 -1968.2471 -1.8057347e-05 -1.1365444e-05 -1.2999799e-05 -2.9806796e-05 -1968.2471 0 Loop time of 2.21465 on 1 procs for 1015 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 = -1968.17971904 -1968.24709919 -1968.24709919 Force two-norm initial, final = 13.8354 3.26585e-08 Force max component initial, final = 12.9778 2.58884e-08 Final line search alpha, max atom move = 1 2.58884e-08 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6212 | 1.6212 | 1.6212 | 0.0 | 73.20 Neigh | 0.28307 | 0.28307 | 0.28307 | 0.0 | 12.78 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 5.99 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.05 Other | | 0.1764 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1442421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442421 -1969.1495 -1969.1495 -5304.6795 2164.0882 -2431.6506 -15646.476 -1969.1495 0 1442500 -1969.2228 -1969.2228 -521.1655 -151.13111 -967.4964 -444.86898 -1969.2228 0 1442600 -1969.224 -1969.224 20.584955 -49.182095 113.38668 -2.4497202 -1969.224 0 1442700 -1969.224 -1969.224 -2.1717092 -1.5761514 -3.7911664 -1.1478097 -1969.224 0 1442800 -1969.224 -1969.224 -14.533132 -8.7715072 -16.912199 -17.91569 -1969.224 0 1442900 -1969.224 -1969.224 1.7050426 0.80348501 0.91990678 3.391736 -1969.224 0 1443000 -1969.224 -1969.224 -0.46581632 -0.31526849 -0.74655577 -0.3356247 -1969.224 0 1443031 -1969.224 -1969.224 0.17143913 0.36569137 0.11477625 0.033849767 -1969.224 0 Loop time of 2.0306 on 1 procs for 610 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 = -1969.14954345 -1969.22399218 -1969.22399218 Force two-norm initial, final = 14.5142 0.000371661 Force max component initial, final = 13.5841 0.000317332 Final line search alpha, max atom move = 1 0.000317332 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.387 | 1.387 | 1.387 | 0.0 | 68.30 Neigh | 0.28282 | 0.28282 | 0.28282 | 0.0 | 13.93 Comm | 0.14162 | 0.14162 | 0.14162 | 0.0 | 6.97 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.04 Other | | 0.2183 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1443031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443031 -1970.0922 -1970.0922 -4990.5663 2321.2731 -2540.0332 -14752.939 -1970.0922 0 1443100 -1970.1582 -1970.1582 -186.58089 -86.315266 -286.48489 -186.94251 -1970.1582 0 1443200 -1970.1598 -1970.1598 27.644772 67.023351 37.639254 -21.72829 -1970.1598 0 1443300 -1970.1598 -1970.1598 -3.3023071 2.1848479 -16.819976 4.7282071 -1970.1598 0 1443400 -1970.1598 -1970.1598 3.0145689 4.3741357 -7.5053775 12.174948 -1970.1598 0 1443500 -1970.1598 -1970.1598 11.969599 13.239426 9.8912719 12.778099 -1970.1598 0 1443600 -1970.1598 -1970.1598 -0.0074120978 -0.00098799733 -0.0036485515 -0.017599745 -1970.1598 0 1443700 -1970.1598 -1970.1598 -0.0021021772 0.0006018378 -0.0020672 -0.0048411695 -1970.1598 0 1443800 -1970.1598 -1970.1598 -3.1635905e-06 -3.0339232e-06 -2.9448413e-06 -3.512007e-06 -1970.1598 0 1443900 -1970.1598 -1970.1598 -4.8608902e-08 -1.4857921e-07 -4.9646295e-08 5.2398795e-08 -1970.1598 0 1443952 -1970.1598 -1970.1598 3.5815982e-08 1.9349951e-08 2.5446624e-08 6.2651372e-08 -1970.1598 0 Loop time of 1.96459 on 1 procs for 921 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.09224872 -1970.15978681 -1970.15978681 Force two-norm initial, final = 13.765 6.75837e-11 Force max component initial, final = 12.8036 5.4377e-11 Final line search alpha, max atom move = 1 5.4377e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 72.53 Neigh | 0.26095 | 0.26095 | 0.26095 | 0.0 | 13.28 Comm | 0.07571 | 0.07571 | 0.07571 | 0.0 | 3.85 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.06 Other | | 0.2016 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1443952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443952 -1970.8669 -1970.8669 -4103.9333 2248.4523 -2512.0214 -12048.231 -1970.8669 0 1444000 -1970.9086 -1970.9086 97.390208 -557.08902 1728.7841 -879.52447 -1970.9086 0 1444100 -1970.9111 -1970.9111 -76.522355 5.7391216 -148.60425 -86.701938 -1970.9111 0 1444200 -1970.9111 -1970.9111 15.717631 -12.325392 20.341704 39.136581 -1970.9111 0 1444300 -1970.9111 -1970.9111 3.7136686 -1.3562833 2.182523 10.314766 -1970.9111 0 1444400 -1970.9111 -1970.9111 3.6112821 5.4597312 0.41886449 4.9552506 -1970.9111 0 1444500 -1970.9111 -1970.9111 -0.031516317 -0.22889885 -0.11860929 0.25295918 -1970.9111 0 1444600 -1970.9111 -1970.9111 0.03122513 0.0018440216 0.058793862 0.033037508 -1970.9111 0 1444700 -1970.9111 -1970.9111 -0.00025392557 -0.00034783142 -0.00015905453 -0.00025489075 -1970.9111 0 1444800 -1970.9111 -1970.9111 -7.0671197e-09 -8.3263189e-08 2.2631233e-08 3.9430596e-08 -1970.9111 0 1444846 -1970.9111 -1970.9111 1.6693836e-08 1.1487031e-07 -5.8303877e-08 -6.4849242e-09 -1970.9111 0 Loop time of 2.44484 on 1 procs for 894 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.8668734 -1970.91108838 -1970.91108838 Force two-norm initial, final = 11.3496 1.17994e-10 Force max component initial, final = 10.4528 9.96157e-11 Final line search alpha, max atom move = 1 9.96157e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8272 | 1.8272 | 1.8272 | 0.0 | 74.74 Neigh | 0.2833 | 0.2833 | 0.2833 | 0.0 | 11.59 Comm | 0.09803 | 0.09803 | 0.09803 | 0.0 | 4.01 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.04 Other | | 0.2351 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1444846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444846 -1971.2934 -1971.2934 -2168.5356 2158.9463 -2237.4134 -6427.1398 -1971.2934 0 1444900 -1971.3058 -1971.3058 118.88938 -22.792338 130.2441 249.21639 -1971.3058 0 1445000 -1971.3062 -1971.3062 15.401547 24.995103 25.850138 -4.6405995 -1971.3062 0 1445100 -1971.3062 -1971.3062 -4.2859841 -0.61907958 -9.704022 -2.5348506 -1971.3062 0 1445200 -1971.3062 -1971.3062 -8.3371277 10.707816 -18.631012 -17.088187 -1971.3062 0 1445300 -1971.3062 -1971.3062 -0.19873224 0.030951069 -0.1407742 -0.4863736 -1971.3062 0 1445400 -1971.3062 -1971.3062 -0.2705852 -0.088174052 -0.37358444 -0.34999712 -1971.3062 0 1445500 -1971.3062 -1971.3062 -0.045954051 0.020575577 -0.02521256 -0.13322517 -1971.3062 0 1445600 -1971.3062 -1971.3062 0.0031634686 -0.018199774 0.020956834 0.0067333462 -1971.3062 0 1445700 -1971.3062 -1971.3062 0.0001797934 0.00023233331 0.00012033806 0.00018670882 -1971.3062 0 1445800 -1971.3062 -1971.3062 1.0101486e-06 1.4088872e-06 1.3949871e-06 2.2657133e-07 -1971.3062 0 1445830 -1971.3062 -1971.3062 2.0903894e-06 1.9708868e-06 2.8189291e-06 1.4813522e-06 -1971.3062 0 Loop time of 3.18595 on 1 procs for 984 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 = -1971.29344069 -1971.30621332 -1971.30621332 Force two-norm initial, final = 6.45034 3.25884e-09 Force max component initial, final = 5.57455 2.44489e-09 Final line search alpha, max atom move = 1 2.44489e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3754 | 2.3754 | 2.3754 | 0.0 | 74.56 Neigh | 0.3732 | 0.3732 | 0.3732 | 0.0 | 11.71 Comm | 0.10934 | 0.10934 | 0.10934 | 0.0 | 3.43 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.04 Other | | 0.3267 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1445830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445830 -1971.2118 -1971.2118 534.94673 1893.7052 -1703.9679 1415.1028 -1971.2118 0 1445900 -1971.2125 -1971.2125 -45.613183 -93.829705 -23.132289 -19.877556 -1971.2125 0 1446000 -1971.2125 -1971.2125 4.2432477 4.9505629 1.0361992 6.7429808 -1971.2125 0 1446100 -1971.2125 -1971.2125 -2.7695416 -0.36201708 -4.6046199 -3.341988 -1971.2125 0 1446200 -1971.2125 -1971.2125 0.042328673 -0.22637505 0.091424732 0.26193633 -1971.2125 0 1446300 -1971.2125 -1971.2125 0.0024634402 -0.001550793 0.018453758 -0.0095126442 -1971.2125 0 1446400 -1971.2125 -1971.2125 0.0028530645 0.0066109004 6.3339577e-05 0.0018849535 -1971.2125 0 1446500 -1971.2125 -1971.2125 -0.00046621296 -0.00030689637 -0.00084345077 -0.00024829173 -1971.2125 0 1446592 -1971.2125 -1971.2125 -9.9910066e-08 -4.2460806e-09 -1.472953e-07 -1.4818882e-07 -1971.2125 0 Loop time of 2.13329 on 1 procs for 762 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 = -1971.21182529 -1971.21250493 -1971.21250493 Force two-norm initial, final = 2.55831 8.80255e-10 Force max component initial, final = 1.64228 2.18625e-10 Final line search alpha, max atom move = 1 2.18625e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5733 | 1.5733 | 1.5733 | 0.0 | 73.75 Neigh | 0.21136 | 0.21136 | 0.21136 | 0.0 | 9.91 Comm | 0.071301 | 0.071301 | 0.071301 | 0.0 | 3.34 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.04 Other | | 0.2763 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1446592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446592 -1970.5859 -1970.5859 3552.4041 1293.6385 -780.40075 10143.975 -1970.5859 0 1446600 -1970.6053 -1970.6053 -1997.3488 -4246.0368 -1405.7123 -340.29735 -1970.6053 0 1446700 -1970.6143 -1970.6143 -45.472776 -26.647772 -224.68689 114.91634 -1970.6143 0 1446800 -1970.6144 -1970.6144 -4.1844572 28.068112 -41.188922 0.56743843 -1970.6144 0 1446900 -1970.6144 -1970.6144 -8.4436432 -15.057294 -4.7901611 -5.4834744 -1970.6144 0 1447000 -1970.6144 -1970.6144 0.21751281 0.96731112 0.38219964 -0.69697233 -1970.6144 0 1447100 -1970.6144 -1970.6144 0.16369325 0.14393945 0.11667308 0.23046722 -1970.6144 0 1447200 -1970.6144 -1970.6144 0.00071974911 0.038536086 0.036766613 -0.073143451 -1970.6144 0 1447300 -1970.6144 -1970.6144 -0.0031682406 0.025325834 -0.054401732 0.019571176 -1970.6144 0 1447400 -1970.6144 -1970.6144 -0.0059068047 -0.010425829 0.0042173103 -0.011511895 -1970.6144 0 1447500 -1970.6144 -1970.6144 -4.8402715e-05 5.7884966e-06 -6.128237e-05 -8.971427e-05 -1970.6144 0 1447600 -1970.6144 -1970.6144 -3.0342893e-05 -0.00016626244 2.9793873e-05 4.5439888e-05 -1970.6144 0 1447700 -1970.6144 -1970.6144 -1.0486791e-06 9.547291e-07 -1.7160919e-06 -2.3846744e-06 -1970.6144 0 1447728 -1970.6144 -1970.6144 -1.5489354e-06 -1.74887e-06 -1.4116138e-06 -1.4863223e-06 -1970.6144 0 Loop time of 3.44903 on 1 procs for 1136 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 = -1970.58587742 -1970.61440644 -1970.61440644 Force two-norm initial, final = 9.34557 2.35815e-09 Force max component initial, final = 8.79743 1.51708e-09 Final line search alpha, max atom move = 1 1.51708e-09 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.543 | 2.543 | 2.543 | 0.0 | 73.73 Neigh | 0.39695 | 0.39695 | 0.39695 | 0.0 | 11.51 Comm | 0.14625 | 0.14625 | 0.14625 | 0.0 | 4.24 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.04 Other | | 0.3612 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1447728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447728 -1969.5439 -1969.5439 6144.8521 671.642 59.114203 17703.8 -1969.5439 0 1447800 -1969.6235 -1969.6235 -5.0633203 75.030366 -172.26298 82.042654 -1969.6235 0 1447900 -1969.6257 -1969.6257 17.722454 -45.217274 28.005325 70.37931 -1969.6257 0 1448000 -1969.6257 -1969.6257 -50.452246 -30.958018 -53.831928 -66.56679 -1969.6257 0 1448100 -1969.6257 -1969.6257 0.51852093 0.32548854 -0.88758823 2.1176625 -1969.6257 0 1448200 -1969.6257 -1969.6257 -1.2582521 -2.9223526 -0.40387471 -0.44852906 -1969.6257 0 1448300 -1969.6257 -1969.6257 0.042236227 0.21847213 -0.04194636 -0.049817084 -1969.6257 0 1448400 -1969.6257 -1969.6257 0.11104455 0.090367045 0.2350724 0.0076942115 -1969.6257 0 1448500 -1969.6257 -1969.6257 0.013804179 -0.02456411 0.045676677 0.020299969 -1969.6257 0 1448600 -1969.6257 -1969.6257 -0.00014474231 -8.411985e-05 -0.00018531757 -0.0001647895 -1969.6257 0 1448700 -1969.6257 -1969.6257 9.6642125e-06 -3.554406e-06 2.1531371e-05 1.1015672e-05 -1969.6257 0 1448800 -1969.6257 -1969.6257 -6.3507198e-07 2.9990415e-06 -3.1133108e-06 -1.7909467e-06 -1969.6257 0 1448886 -1969.6257 -1969.6257 1.9856236e-07 1.9243539e-07 -4.9603277e-08 4.5285498e-07 -1969.6257 0 Loop time of 2.89584 on 1 procs for 1158 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 = -1969.54386967 -1969.62569278 -1969.62569278 Force two-norm initial, final = 16.1482 4.39352e-10 Force max component initial, final = 15.3569 3.92795e-10 Final line search alpha, max atom move = 1 3.92795e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2632 | 2.2632 | 2.2632 | 0.0 | 78.16 Neigh | 0.21584 | 0.21584 | 0.21584 | 0.0 | 7.45 Comm | 0.099417 | 0.099417 | 0.099417 | 0.0 | 3.43 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.04 Other | | 0.3158 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1448886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448886 -1968.2975 -1968.2975 7513.1293 -360.97947 582.05035 22318.317 -1968.2975 0 1448900 -1968.4006 -1968.4006 -4913.2872 -2346.4352 -10207.19 -2186.2362 -1968.4006 0 1449000 -1968.4222 -1968.4222 46.751129 41.464177 52.577539 46.211672 -1968.4222 0 1449100 -1968.4226 -1968.4226 -30.547473 10.414709 -21.40015 -80.656979 -1968.4226 0 1449200 -1968.4226 -1968.4226 -0.63264977 -2.9222431 -2.2249703 3.249264 -1968.4226 0 1449300 -1968.4226 -1968.4226 1.4212805 2.2053345 -1.0016184 3.0601254 -1968.4226 0 1449400 -1968.4226 -1968.4226 -0.31480055 0.036617028 -0.30676418 -0.67425449 -1968.4226 0 1449500 -1968.4226 -1968.4226 0.0029050891 0.012253238 -0.013150169 0.0096121986 -1968.4226 0 1449600 -1968.4226 -1968.4226 -5.6319943e-05 -4.2890887e-05 -5.0104609e-05 -7.5964332e-05 -1968.4226 0 1449681 -1968.4226 -1968.4226 2.0261414e-07 2.313613e-07 2.0997232e-07 1.6650881e-07 -1968.4226 0 Loop time of 2.74794 on 1 procs for 795 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 = -1968.29749886 -1968.42264517 -1968.42264517 Force two-norm initial, final = 20.3489 3.20348e-10 Force max component initial, final = 19.3667 2.00878e-10 Final line search alpha, max atom move = 1 2.00878e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0033 | 2.0033 | 2.0033 | 0.0 | 72.90 Neigh | 0.33573 | 0.33573 | 0.33573 | 0.0 | 12.22 Comm | 0.14329 | 0.14329 | 0.14329 | 0.0 | 5.21 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.03 Other | | 0.2645 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 168 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 : 1449681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449681 -1967.0195 -1967.0195 8167.4068 -735.044 900.8766 24336.388 -1967.0195 0 1449700 -1967.1449 -1967.1449 4151.8336 3470.6588 3373.9366 5610.9053 -1967.1449 0 1449800 -1967.162 -1967.162 38.568177 45.570307 45.334556 24.799668 -1967.162 0 1449900 -1967.1624 -1967.1624 -14.190532 79.681099 -86.888674 -35.364022 -1967.1624 0 1450000 -1967.1624 -1967.1624 -7.2193745 -22.395537 7.8322138 -7.0947999 -1967.1624 0 1450100 -1967.1624 -1967.1624 -0.43656233 0.8854737 -0.82063732 -1.3745234 -1967.1624 0 1450200 -1967.1624 -1967.1624 0.17800932 0.47381201 -0.98512282 1.0453388 -1967.1624 0 1450300 -1967.1624 -1967.1624 -0.0023373267 -0.023655535 -0.0077389066 0.024382461 -1967.1624 0 1450400 -1967.1624 -1967.1624 0.021368063 0.020376855 0.025403133 0.0183242 -1967.1624 0 1450500 -1967.1624 -1967.1624 4.7284431e-06 5.2847681e-06 3.9222082e-06 4.9783529e-06 -1967.1624 0 1450600 -1967.1624 -1967.1624 -1.9443109e-08 -2.4340403e-08 -2.1972344e-08 -1.2016579e-08 -1967.1624 0 1450677 -1967.1624 -1967.1624 -2.3501402e-08 -1.9240362e-08 -3.3331434e-08 -1.793241e-08 -1967.1624 0 Loop time of 2.69023 on 1 procs for 996 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 = -1967.0194873 -1967.16242507 -1967.16242507 Force two-norm initial, final = 22.1721 5.11174e-11 Force max component initial, final = 21.1272 2.89485e-11 Final line search alpha, max atom move = 1 2.89485e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.887 | 1.887 | 1.887 | 0.0 | 70.14 Neigh | 0.442 | 0.442 | 0.442 | 0.0 | 16.43 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 4.59 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.04 Other | | 0.2365 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 230 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 : 1450677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450677 -1965.8168 -1965.8168 7866.1032 -1237.2244 1000.2245 23835.309 -1965.8168 0 1450700 -1965.9377 -1965.9377 262.60385 559.21641 386.4023 -157.80717 -1965.9377 0 1450800 -1965.9518 -1965.9518 414.26465 355.97039 248.43546 638.38809 -1965.9518 0 1450900 -1965.9522 -1965.9522 -39.740558 -17.697067 -98.839821 -2.6847855 -1965.9522 0 1451000 -1965.9522 -1965.9522 6.2648413 -28.367974 10.323203 36.839294 -1965.9522 0 1451100 -1965.9522 -1965.9522 0.91169741 1.3330506 0.77167338 0.63036827 -1965.9522 0 1451200 -1965.9522 -1965.9522 0.80555874 0.76341217 0.845289 0.80797507 -1965.9522 0 1451300 -1965.9522 -1965.9522 0.077270839 0.090164684 -0.0046321587 0.14627999 -1965.9522 0 1451400 -1965.9522 -1965.9522 -0.029186962 -0.018497407 -0.0096627473 -0.059400733 -1965.9522 0 1451500 -1965.9522 -1965.9522 0.00053062504 0.00062742701 0.0010088777 -4.4429569e-05 -1965.9522 0 1451600 -1965.9522 -1965.9522 1.5626542e-06 6.276885e-06 -1.8967982e-05 1.737906e-05 -1965.9522 0 1451688 -1965.9522 -1965.9522 8.4211977e-07 1.1415967e-06 -2.881002e-07 1.6728628e-06 -1965.9522 0 Loop time of 3.11456 on 1 procs for 1011 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 = -1965.81683577 -1965.95223535 -1965.95223535 Force two-norm initial, final = 21.7261 1.79991e-09 Force max component initial, final = 20.7023 1.45291e-09 Final line search alpha, max atom move = 1 1.45291e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1562 | 2.1562 | 2.1562 | 0.0 | 69.23 Neigh | 0.44568 | 0.44568 | 0.44568 | 0.0 | 14.31 Comm | 0.13713 | 0.13713 | 0.13713 | 0.0 | 4.40 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.04 Other | | 0.3743 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 247 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451688 -1966.4352 -1966.4352 -2889.2891 -629.34398 692.48186 -8731.0053 -1966.4352 0 1451700 -1966.4526 -1966.4526 -22.35007 -95.59982 218.54831 -189.9987 -1966.4526 0 1451800 -1966.4567 -1966.4567 50.073618 -181.57469 467.58337 -135.78782 -1966.4567 0 1451900 -1966.4569 -1966.4569 4.3241003 -47.566412 32.525479 28.013234 -1966.4569 0 1452000 -1966.4569 -1966.4569 -7.6028654 -2.3010527 -29.522932 9.0153889 -1966.4569 0 1452100 -1966.4569 -1966.4569 -0.15896598 3.3896744 -3.288337 -0.57823528 -1966.4569 0 1452200 -1966.4569 -1966.4569 -0.031209834 -0.047685428 -0.38723812 0.34129404 -1966.4569 0 1452300 -1966.4569 -1966.4569 -0.45708767 -0.031173729 -0.52907586 -0.81101341 -1966.4569 0 1452400 -1966.4569 -1966.4569 -0.0013499955 0.0051490369 0.0015776624 -0.010776686 -1966.4569 0 1452468 -1966.4569 -1966.4569 -0.0011366689 -0.0030836501 0.0030160863 -0.0033424429 -1966.4569 0 Loop time of 2.65442 on 1 procs for 780 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 = -1966.43518745 -1966.45687688 -1966.45687688 Force two-norm initial, final = 7.97903 5.63559e-06 Force max component initial, final = 7.58711 2.90457e-06 Final line search alpha, max atom move = 1 2.90457e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.006 | 2.006 | 2.006 | 0.0 | 75.57 Neigh | 0.2987 | 0.2987 | 0.2987 | 0.0 | 11.25 Comm | 0.12518 | 0.12518 | 0.12518 | 0.0 | 4.72 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.03 Other | | 0.2235 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 180 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 : 1452468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452468 -1965.258 -1965.258 7150.3739 -1552.4273 1225.0121 21778.537 -1965.258 0 1452500 -1965.3638 -1965.3638 268.02975 170.08407 406.30218 227.70299 -1965.3638 0 1452600 -1965.3694 -1965.3694 -243.98449 -206.63116 -4.9340263 -520.38828 -1965.3694 0 1452700 -1965.3695 -1965.3695 8.4652801 -5.969369 26.421129 4.9440799 -1965.3695 0 1452800 -1965.3695 -1965.3695 9.0024986 -5.477941 14.4807 18.004736 -1965.3695 0 1452900 -1965.3695 -1965.3695 -0.033190345 -2.4266753 2.8941503 -0.56704606 -1965.3695 0 1453000 -1965.3695 -1965.3695 0.18107098 -0.29275364 0.61792445 0.21804212 -1965.3695 0 1453100 -1965.3695 -1965.3695 0.29701999 0.12756537 0.70950235 0.053992252 -1965.3695 0 1453139 -1965.3695 -1965.3695 -0.28744196 -0.074326618 -0.44048298 -0.34751629 -1965.3695 0 Loop time of 2.51288 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 = -1965.25804406 -1965.3695346 -1965.3695346 Force two-norm initial, final = 19.86 0.000649612 Force max component initial, final = 18.9212 0.000382846 Final line search alpha, max atom move = 1 0.000382846 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6892 | 1.6892 | 1.6892 | 0.0 | 67.22 Neigh | 0.49823 | 0.49823 | 0.49823 | 0.0 | 19.83 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 4.72 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.03 Other | | 0.2058 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 210 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453139 -1964.33 -1964.33 6199.818 -1601.9906 1144.4938 19056.951 -1964.33 0 1453200 -1964.4156 -1964.4156 -273.0237 -379.50529 -103.95288 -335.61292 -1964.4156 0 1453300 -1964.4172 -1964.4172 -2.029559 11.233754 2.3219769 -19.644408 -1964.4172 0 1453400 -1964.4172 -1964.4172 -16.616057 20.385593 -45.55824 -24.675524 -1964.4172 0 1453500 -1964.4172 -1964.4172 0.99955117 6.230317 9.825094 -13.056758 -1964.4172 0 1453540 -1964.4172 -1964.4172 0.67519628 1.0325756 0.2025618 0.79045144 -1964.4172 0 Loop time of 1.43842 on 1 procs for 401 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 = -1964.32997626 -1964.41721401 -1964.41721401 Force two-norm initial, final = 17.4071 0.00123906 Force max component initial, final = 16.5643 0.000897945 Final line search alpha, max atom move = 1 0.000897945 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85775 | 0.85775 | 0.85775 | 0.0 | 59.63 Neigh | 0.35926 | 0.35926 | 0.35926 | 0.0 | 24.98 Comm | 0.081496 | 0.081496 | 0.081496 | 0.0 | 5.67 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.03 Other | | 0.1394 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 230 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 : 1453540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453540 -1963.5538 -1963.5538 5268.8231 -1507.2108 950.32271 16363.357 -1963.5538 0 1453600 -1963.6155 -1963.6155 -377.56077 -1358.0482 -198.83893 424.20477 -1963.6155 0 1453700 -1963.6172 -1963.6172 -13.110798 -25.278944 -22.185184 8.1317346 -1963.6172 0 1453800 -1963.6172 -1963.6172 28.145706 -82.791621 20.248854 146.97988 -1963.6172 0 1453900 -1963.6172 -1963.6172 -3.6534127 -16.46938 0.30932277 5.1998187 -1963.6172 0 1454000 -1963.6172 -1963.6172 -0.44698209 -0.90465947 -0.40306247 -0.033224338 -1963.6172 0 1454100 -1963.6172 -1963.6172 0.0970115 0.014731158 0.13006094 0.1462424 -1963.6172 0 1454200 -1963.6172 -1963.6172 0.45492015 0.51290022 0.46816806 0.38369218 -1963.6172 0 1454300 -1963.6172 -1963.6172 -0.053407905 -0.069864739 -0.096482469 0.0061234933 -1963.6172 0 1454400 -1963.6172 -1963.6172 -0.0001684345 0.00027197233 0.00029056002 -0.0010678358 -1963.6172 0 1454417 -1963.6172 -1963.6172 0.00011941986 -3.7588973e-05 0.00091273256 -0.00051688402 -1963.6172 0 Loop time of 2.25108 on 1 procs for 877 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 = -1963.55381567 -1963.61722393 -1963.61722393 Force two-norm initial, final = 14.9332 9.30141e-07 Force max component initial, final = 14.2289 7.9393e-07 Final line search alpha, max atom move = 1 7.9393e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6525 | 1.6525 | 1.6525 | 0.0 | 73.41 Neigh | 0.25426 | 0.25426 | 0.25426 | 0.0 | 11.30 Comm | 0.080031 | 0.080031 | 0.080031 | 0.0 | 3.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.04 Other | | 0.2632 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 157 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 : 1454417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454417 -1962.9308 -1962.9308 4186.6676 -1281.0868 743.91115 13097.178 -1962.9308 0 1454500 -1962.9721 -1962.9721 49.904056 686.28515 -166.07653 -370.49646 -1962.9721 0 1454600 -1962.9724 -1962.9724 -10.501924 -29.2553 19.637625 -21.888095 -1962.9724 0 1454700 -1962.9724 -1962.9724 -2.4128834 -2.8778585 -2.8790875 -1.4817041 -1962.9724 0 1454800 -1962.9724 -1962.9724 0.59058277 1.5393441 -0.0019630114 0.23436724 -1962.9724 0 1454900 -1962.9724 -1962.9724 0.18708118 -1.9006122 4.1338447 -1.6719889 -1962.9724 0 1455000 -1962.9724 -1962.9724 0.40999361 -0.055465811 0.31173558 0.97371106 -1962.9724 0 1455100 -1962.9724 -1962.9724 1.023818 0.17373821 0.63162084 2.2660949 -1962.9724 0 1455200 -1962.9724 -1962.9724 0.0074572303 0.0068464713 -0.11637269 0.13189791 -1962.9724 0 1455300 -1962.9724 -1962.9724 -0.00028745669 -0.00030289687 0.00050358341 -0.0010630566 -1962.9724 0 1455400 -1962.9724 -1962.9724 3.3760049e-06 3.669664e-06 -1.0994608e-06 7.5578114e-06 -1962.9724 0 1455500 -1962.9724 -1962.9724 -6.2823116e-07 -1.2871278e-06 -6.7366396e-07 7.6098333e-08 -1962.9724 0 1455512 -1962.9724 -1962.9724 -4.6807094e-08 -2.3815141e-08 -3.4854329e-08 -8.1751813e-08 -1962.9724 0 Loop time of 3.26647 on 1 procs for 1095 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 = -1962.93076498 -1962.97237164 -1962.97237164 Force two-norm initial, final = 11.9618 9.98578e-11 Force max component initial, final = 11.3929 7.11132e-11 Final line search alpha, max atom move = 1 7.11132e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3752 | 2.3752 | 2.3752 | 0.0 | 72.71 Neigh | 0.49321 | 0.49321 | 0.49321 | 0.0 | 15.10 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 3.13 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.04 Other | | 0.2946 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59901 ave 59901 max 59901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59901 Ave neighs/atom = 516.388 Neighbor list builds = 233 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 : 1455512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455512 -1962.4579 -1962.4579 3165.3204 -1002.0986 545.94945 9952.1102 -1962.4579 0 1455600 -1962.482 -1962.482 -272.95605 -348.04974 -169.57129 -301.24712 -1962.482 0 1455700 -1962.4822 -1962.4822 -4.8527107 -39.534695 19.068848 5.9077141 -1962.4822 0 1455800 -1962.4822 -1962.4822 -3.4925753 1.8124888 -1.8486542 -10.44156 -1962.4822 0 1455900 -1962.4822 -1962.4822 -0.19054534 0.016999966 -0.600509 0.011873013 -1962.4822 0 1456000 -1962.4822 -1962.4822 0.013819074 0.020468279 0.06482778 -0.043838838 -1962.4822 0 1456100 -1962.4822 -1962.4822 -0.00017475661 -0.00042645096 -0.0016068947 0.0015090759 -1962.4822 0 1456200 -1962.4822 -1962.4822 -7.7058743e-07 2.1101315e-06 2.5411321e-06 -6.9630259e-06 -1962.4822 0 1456300 -1962.4822 -1962.4822 2.3083881e-07 1.7201206e-07 1.1413659e-07 4.0636779e-07 -1962.4822 0 1456400 -1962.4822 -1962.4822 -1.9337852e-08 -3.0683718e-10 -1.102636e-08 -4.6680361e-08 -1962.4822 0 1456500 -1962.4822 -1962.4822 -1.0258612e-08 -3.1660627e-08 -1.6158362e-08 1.7043152e-08 -1962.4822 0 Loop time of 3.38115 on 1 procs for 988 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 = -1962.45791247 -1962.48222692 -1962.48222692 Force two-norm initial, final = 9.08802 3.79205e-11 Force max component initial, final = 8.65962 2.75558e-11 Final line search alpha, max atom move = 1 2.75558e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5945 | 2.5945 | 2.5945 | 0.0 | 76.73 Neigh | 0.30309 | 0.30309 | 0.30309 | 0.0 | 8.96 Comm | 0.1317 | 0.1317 | 0.1317 | 0.0 | 3.89 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0091522 | 0.0091522 | 0.0091522 | 0.0 | 0.27 Other | | 0.3425 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1456500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456500 -1962.1327 -1962.1327 2112.3565 -844.94163 370.86863 6811.1424 -1962.1327 0 1456600 -1962.1442 -1962.1442 -574.45241 -319.22255 -942.62504 -461.50963 -1962.1442 0 1456700 -1962.1442 -1962.1442 -9.126149 -11.23646 -32.635708 16.493721 -1962.1442 0 1456800 -1962.1442 -1962.1442 -0.23916342 5.8874986 -5.9671222 -0.63786658 -1962.1442 0 1456900 -1962.1442 -1962.1442 -0.11509643 0.15274096 -0.47495942 -0.023070825 -1962.1442 0 1457000 -1962.1442 -1962.1442 -0.0063721496 -0.018545095 0.0029316739 -0.003503028 -1962.1442 0 1457100 -1962.1442 -1962.1442 0.0020448656 0.0014032144 0.0030512688 0.0016801137 -1962.1442 0 1457200 -1962.1442 -1962.1442 9.966402e-06 9.6523143e-05 -7.3543637e-05 6.9196998e-06 -1962.1442 0 1457278 -1962.1442 -1962.1442 -7.8878493e-08 6.2867495e-08 -3.6421416e-07 6.4711185e-08 -1962.1442 0 Loop time of 1.86199 on 1 procs for 778 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 = -1962.13265382 -1962.14424634 -1962.14424634 Force two-norm initial, final = 6.23443 3.59219e-10 Force max component initial, final = 5.92793 3.17031e-10 Final line search alpha, max atom move = 1 3.17031e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3967 | 1.3967 | 1.3967 | 0.0 | 75.01 Neigh | 0.22063 | 0.22063 | 0.22063 | 0.0 | 11.85 Comm | 0.079396 | 0.079396 | 0.079396 | 0.0 | 4.26 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.05 Other | | 0.164 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1457278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457278 -1961.9519 -1961.9519 1291.9511 -278.73019 252.16214 3902.4212 -1961.9519 0 1457300 -1961.9553 -1961.9553 524.41813 571.92294 366.01761 635.31382 -1961.9553 0 1457400 -1961.9556 -1961.9556 -11.902677 -1.8810188 -16.766686 -17.060327 -1961.9556 0 1457500 -1961.9557 -1961.9557 -6.9601859 0.83922892 -17.424237 -4.2955494 -1961.9557 0 1457600 -1961.9557 -1961.9557 -0.47367445 -0.60435006 -0.31743291 -0.49924038 -1961.9557 0 1457700 -1961.9557 -1961.9557 -0.021586665 -0.041318005 -0.10279911 0.079357125 -1961.9557 0 1457800 -1961.9557 -1961.9557 -0.00034163125 -0.00052209185 -5.9782631e-05 -0.00044301926 -1961.9557 0 1457900 -1961.9557 -1961.9557 -2.9619427e-06 -2.7102045e-05 3.065524e-05 -1.2439023e-05 -1961.9557 0 1457996 -1961.9557 -1961.9557 7.4149728e-09 -6.0421815e-08 -6.0236221e-08 1.4290296e-07 -1961.9557 0 Loop time of 1.638 on 1 procs for 718 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 = -1961.95192213 -1961.95565399 -1961.95565399 Force two-norm initial, final = 3.54971 3.63154e-10 Force max component initial, final = 3.39692 1.24393e-10 Final line search alpha, max atom move = 1 1.24393e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 72.86 Neigh | 0.2301 | 0.2301 | 0.2301 | 0.0 | 14.05 Comm | 0.058187 | 0.058187 | 0.058187 | 0.0 | 3.55 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.06 Other | | 0.1551 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59928 ave 59928 max 59928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59928 Ave neighs/atom = 516.621 Neighbor list builds = 129 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 : 1457996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457996 -1961.9141 -1961.9141 225.86112 -106.77106 31.687935 752.66648 -1961.9141 0 1458000 -1961.9141 -1961.9141 -950.42199 -1287.5514 -1312.817 -250.89759 -1961.9141 0 1458100 -1961.9142 -1961.9142 -7.0198669 -24.361511 1.3601095 1.9418007 -1961.9142 0 1458200 -1961.9142 -1961.9142 0.65622996 0.5923236 0.68039607 0.69597021 -1961.9142 0 1458300 -1961.9142 -1961.9142 0.20075758 0.62881985 -0.034669647 0.0081225301 -1961.9142 0 1458400 -1961.9142 -1961.9142 -0.028857472 -0.03140974 -0.034194132 -0.020968543 -1961.9142 0 1458500 -1961.9142 -1961.9142 -3.4552709e-06 -1.7915154e-06 -4.0745658e-06 -4.4997315e-06 -1961.9142 0 1458600 -1961.9142 -1961.9142 -5.3085203e-07 -1.0263372e-06 -6.7724972e-07 1.1103082e-07 -1961.9142 0 1458603 -1961.9142 -1961.9142 4.642537e-07 4.7764945e-07 1.9638316e-07 7.1872849e-07 -1961.9142 0 Loop time of 1.31466 on 1 procs for 607 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 = -1961.91406487 -1961.91423229 -1961.91423229 Force two-norm initial, final = 0.695326 7.79447e-10 Force max component initial, final = 0.655233 6.25688e-10 Final line search alpha, max atom move = 1 6.25688e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97734 | 0.97734 | 0.97734 | 0.0 | 74.34 Neigh | 0.12593 | 0.12593 | 0.12593 | 0.0 | 9.58 Comm | 0.062936 | 0.062936 | 0.062936 | 0.0 | 4.79 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.1475 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1458603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458603 -1962.0194 -1962.0194 -596.41751 295.09366 -74.961023 -2009.3852 -1962.0194 0 1458700 -1962.0204 -1962.0204 12.799151 11.899516 -6.1310268 32.628965 -1962.0204 0 1458800 -1962.0204 -1962.0204 2.2338362 2.5665241 -0.2803924 4.415377 -1962.0204 0 1458900 -1962.0204 -1962.0204 -3.9028833 -0.65855761 -2.8498263 -8.2002659 -1962.0204 0 1459000 -1962.0204 -1962.0204 0.23593144 2.6057025 -2.0040026 0.10609442 -1962.0204 0 1459100 -1962.0204 -1962.0204 0.015400086 0.0046542253 -0.074388568 0.1159346 -1962.0204 0 1459200 -1962.0204 -1962.0204 0.0054799355 0.0064449437 0.012762647 -0.0027677836 -1962.0204 0 1459300 -1962.0204 -1962.0204 0.00074041658 0.005134082 -0.0019912029 -0.00092162943 -1962.0204 0 1459304 -1962.0204 -1962.0204 0.00040684433 0.00073952662 -0.001338969 0.0018199753 -1962.0204 0 Loop time of 1.76727 on 1 procs for 701 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 = -1962.01936933 -1962.02044768 -1962.02044768 Force two-norm initial, final = 1.84444 6.04718e-06 Force max component initial, final = 1.7493 1.58441e-06 Final line search alpha, max atom move = 1 1.58441e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3869 | 1.3869 | 1.3869 | 0.0 | 78.48 Neigh | 0.14302 | 0.14302 | 0.14302 | 0.0 | 8.09 Comm | 0.10357 | 0.10357 | 0.10357 | 0.0 | 5.86 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.04 Other | | 0.1328 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1459304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459304 -1962.2679 -1962.2679 -1523.2577 558.22073 -268.37368 -4859.6202 -1962.2679 0 1459400 -1962.2741 -1962.2741 6.1899813 79.665225 -103.9021 42.806818 -1962.2741 0 1459500 -1962.2742 -1962.2742 -53.713615 -91.694682 -61.220171 -8.2259917 -1962.2742 0 1459600 -1962.2742 -1962.2742 -9.1722879 -6.988085 -10.798307 -9.7304717 -1962.2742 0 1459700 -1962.2742 -1962.2742 -0.29040209 -0.57516673 -0.046805842 -0.24923369 -1962.2742 0 1459800 -1962.2742 -1962.2742 0.010173362 -0.072699185 0.23324811 -0.13002884 -1962.2742 0 1459900 -1962.2742 -1962.2742 -0.00034582405 0.0021087901 0.0005367834 -0.0036830457 -1962.2742 0 1460000 -1962.2742 -1962.2742 2.6085406e-05 0.00011624891 -4.2057994e-05 4.0652995e-06 -1962.2742 0 1460100 -1962.2742 -1962.2742 -1.1759128e-07 4.6531956e-07 -9.4758977e-08 -7.2333443e-07 -1962.2742 0 1460139 -1962.2742 -1962.2742 1.5233639e-07 1.3898618e-07 1.4088186e-07 1.7714114e-07 -1962.2742 0 Loop time of 1.64578 on 1 procs for 835 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 = -1962.26788752 -1962.27418451 -1962.27418451 Force two-norm initial, final = 4.44161 3.47992e-10 Force max component initial, final = 4.23041 1.54206e-10 Final line search alpha, max atom move = 1 1.54206e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2866 | 1.2866 | 1.2866 | 0.0 | 78.18 Neigh | 0.16245 | 0.16245 | 0.16245 | 0.0 | 9.87 Comm | 0.051799 | 0.051799 | 0.051799 | 0.0 | 3.15 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.05 Other | | 0.1439 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 1460139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460139 -1962.6619 -1962.6619 -2395.2064 802.0819 -398.63811 -7589.0629 -1962.6619 0 1460200 -1962.677 -1962.677 -58.545422 47.160569 -51.925792 -170.87104 -1962.677 0 1460300 -1962.6775 -1962.6775 0.96390746 15.695389 -8.132032 -4.6716351 -1962.6775 0 1460400 -1962.6776 -1962.6776 -13.718858 -17.046271 -18.078753 -6.0315488 -1962.6776 0 1460500 -1962.6776 -1962.6776 -1.2139285 -2.4494515 -1.2639386 0.071604673 -1962.6776 0 1460600 -1962.6776 -1962.6776 -1.0266823 -2.1327222 0.90030638 -1.8476311 -1962.6776 0 1460700 -1962.6776 -1962.6776 -0.010457706 -0.03220352 0.053798256 -0.052967856 -1962.6776 0 1460800 -1962.6776 -1962.6776 -0.00040944933 -0.00027866434 -0.00060269288 -0.00034699078 -1962.6776 0 1460900 -1962.6776 -1962.6776 -3.7517304e-06 0.00010252611 -0.00016371032 4.9929024e-05 -1962.6776 0 1460984 -1962.6776 -1962.6776 -1.7180111e-07 -2.9310559e-07 -7.0061807e-08 -1.5223593e-07 -1962.6776 0 Loop time of 1.84684 on 1 procs for 845 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 = -1962.66187568 -1962.67755282 -1962.67755282 Force two-norm initial, final = 6.93011 3.06902e-10 Force max component initial, final = 6.60566 2.55072e-10 Final line search alpha, max atom move = 1 2.55072e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4156 | 1.4156 | 1.4156 | 0.0 | 76.65 Neigh | 0.17407 | 0.17407 | 0.17407 | 0.0 | 9.43 Comm | 0.074893 | 0.074893 | 0.074893 | 0.0 | 4.06 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.05 Other | | 0.181 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1460984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460984 -1963.2047 -1963.2047 -3286.2067 954.58768 -575.53887 -10237.669 -1963.2047 0 1461000 -1963.2294 -1963.2294 1021.5921 444.96165 904.91092 1714.9037 -1963.2294 0 1461100 -1963.2338 -1963.2338 -132.67619 50.127154 -174.34136 -273.81435 -1963.2338 0 1461200 -1963.2339 -1963.2339 -23.453789 -35.940109 -3.4627715 -30.958486 -1963.2339 0 1461300 -1963.2339 -1963.2339 -1.2840218 -0.049383475 -2.554684 -1.247998 -1963.2339 0 1461400 -1963.2339 -1963.2339 0.12400956 -0.053526591 0.27508925 0.15046602 -1963.2339 0 1461500 -1963.2339 -1963.2339 0.29182487 1.3019226 0.62655004 -1.052998 -1963.2339 0 1461516 -1963.2339 -1963.2339 0.54219585 0.67352133 0.18936341 0.76370279 -1963.2339 0 Loop time of 1.46486 on 1 procs for 532 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.2047289 -1963.23386591 -1963.23386591 Force two-norm initial, final = 9.34188 0.000902904 Force max component initial, final = 8.90937 0.000664617 Final line search alpha, max atom move = 1 0.000664617 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99695 | 0.99695 | 0.99695 | 0.0 | 68.06 Neigh | 0.27114 | 0.27114 | 0.27114 | 0.0 | 18.51 Comm | 0.058636 | 0.058636 | 0.058636 | 0.0 | 4.00 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.08 Other | | 0.1367 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1461516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461516 -1963.8994 -1963.8994 -4151.8387 1159.5947 -777.87037 -12837.241 -1963.8994 0 1461600 -1963.9452 -1963.9452 -104.40907 -132.8272 -476.54896 296.14896 -1963.9452 0 1461700 -1963.9458 -1963.9458 84.294222 68.519202 82.940793 101.42267 -1963.9458 0 1461800 -1963.9458 -1963.9458 -48.921889 -37.643755 -81.958266 -27.163645 -1963.9458 0 1461900 -1963.9458 -1963.9458 -0.79383397 -1.5687016 0.29524368 -1.108044 -1963.9458 0 1462000 -1963.9458 -1963.9458 0.54353545 0.016194369 -0.43316522 2.0475772 -1963.9458 0 1462100 -1963.9458 -1963.9458 -0.0082652671 -0.086896483 0.011635085 0.050465597 -1963.9458 0 1462200 -1963.9458 -1963.9458 0.00010909568 0.0027795595 -0.0013741059 -0.0010781665 -1963.9458 0 1462300 -1963.9458 -1963.9458 -1.51393e-06 -3.5282228e-06 5.8650491e-08 -1.0722179e-06 -1963.9458 0 1462400 -1963.9458 -1963.9458 -2.0353167e-07 -5.6076321e-07 3.454792e-08 -8.4379706e-08 -1963.9458 0 1462481 -1963.9458 -1963.9458 -3.2426608e-10 -6.2244733e-09 -1.6390476e-08 2.1642151e-08 -1963.9458 0 Loop time of 2.28095 on 1 procs for 965 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 = -1963.89937122 -1963.94581823 -1963.94581823 Force two-norm initial, final = 11.7118 5.10468e-11 Force max component initial, final = 11.1688 1.88294e-11 Final line search alpha, max atom move = 1 1.88294e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7015 | 1.7015 | 1.7015 | 0.0 | 74.60 Neigh | 0.2763 | 0.2763 | 0.2763 | 0.0 | 12.11 Comm | 0.091493 | 0.091493 | 0.091493 | 0.0 | 4.01 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.05 Other | | 0.2101 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1462481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462481 -1964.746 -1964.746 -4956.7156 1230.8166 -887.37349 -15213.59 -1964.746 0 1462500 -1964.8024 -1964.8024 351.39233 -279.97787 375.46139 958.69347 -1964.8024 0 1462600 -1964.8125 -1964.8125 54.795203 75.844308 12.376701 76.1646 -1964.8125 0 1462700 -1964.8127 -1964.8127 -4.8021915 0.76845108 -4.066328 -11.108698 -1964.8127 0 1462800 -1964.8127 -1964.8127 -15.76863 -20.791693 -19.957741 -6.5564577 -1964.8127 0 1462900 -1964.8127 -1964.8127 -1.5618432 -0.79584537 -0.19983005 -3.6898541 -1964.8127 0 1463000 -1964.8127 -1964.8127 -0.40153838 -2.4631831 -1.3747327 2.6333007 -1964.8127 0 1463100 -1964.8127 -1964.8127 0.060046213 0.11198312 0.050896702 0.017258821 -1964.8127 0 1463129 -1964.8127 -1964.8127 -0.018375874 -0.025876407 0.04140009 -0.070651305 -1964.8127 0 Loop time of 1.76034 on 1 procs for 648 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 = -1964.74602671 -1964.81273312 -1964.81273312 Force two-norm initial, final = 13.8715 8.84975e-05 Force max component initial, final = 13.232 6.14495e-05 Final line search alpha, max atom move = 1 6.14495e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 66.15 Neigh | 0.35937 | 0.35937 | 0.35937 | 0.0 | 20.41 Comm | 0.086314 | 0.086314 | 0.086314 | 0.0 | 4.90 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.1492 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 260 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 : 1463129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463129 -1965.738 -1965.738 -5605.4104 1316.2864 -1002.9072 -17129.61 -1965.738 0 1463200 -1965.8224 -1965.8224 76.616197 648.56421 -314.52578 -104.18984 -1965.8224 0 1463300 -1965.8251 -1965.8251 -14.084613 45.834679 -47.33307 -40.755449 -1965.8251 0 1463400 -1965.8251 -1965.8251 0.82165832 -10.970109 1.2807547 12.154329 -1965.8251 0 1463500 -1965.8251 -1965.8251 0.32469685 0.33811874 0.2742018 0.36177001 -1965.8251 0 1463600 -1965.8251 -1965.8251 0.14475715 0.72938761 -0.047158423 -0.24795773 -1965.8251 0 1463700 -1965.8251 -1965.8251 0.084977318 0.091058426 -0.039011969 0.2028855 -1965.8251 0 1463800 -1965.8251 -1965.8251 0.014399124 0.0039901263 0.062050481 -0.022843235 -1965.8251 0 1463900 -1965.8251 -1965.8251 0.00026124642 8.7531973e-05 0.00038693053 0.00030927675 -1965.8251 0 1464000 -1965.8251 -1965.8251 6.4985751e-07 4.5153e-06 -2.3475574e-06 -2.1817009e-07 -1965.8251 0 1464086 -1965.8251 -1965.8251 9.2541415e-09 3.9067962e-08 7.0177732e-09 -1.8323311e-08 -1965.8251 0 Loop time of 2.61668 on 1 procs for 957 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 = -1965.73798254 -1965.82508362 -1965.82508362 Force two-norm initial, final = 15.6292 6.95073e-11 Force max component initial, final = 14.8926 3.39487e-11 Final line search alpha, max atom move = 1 3.39487e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9592 | 1.9592 | 1.9592 | 0.0 | 74.88 Neigh | 0.27225 | 0.27225 | 0.27225 | 0.0 | 10.40 Comm | 0.13118 | 0.13118 | 0.13118 | 0.0 | 5.01 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.05 Other | | 0.2526 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1464086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464086 -1966.8526 -1966.8526 -6205.3014 1215.7653 -1031.2487 -18800.421 -1966.8526 0 1464100 -1966.9372 -1966.9372 290.86867 -321.09581 3724.551 -2530.8492 -1966.9372 0 1464200 -1966.9578 -1966.9578 -234.12868 -289.10502 -47.451552 -365.82949 -1966.9578 0 1464300 -1966.9582 -1966.9582 -2.8593828 -3.4021351 -6.6077893 1.4317759 -1966.9582 0 1464400 -1966.9582 -1966.9582 8.7418397 12.886902 -9.0801073 22.418725 -1966.9582 0 1464500 -1966.9582 -1966.9582 1.8094055 3.9519845 -4.4472109 5.9234429 -1966.9582 0 1464600 -1966.9582 -1966.9582 -3.6890631 -2.6768697 -6.1775318 -2.2127879 -1966.9582 0 1464700 -1966.9582 -1966.9582 -0.36775141 0.21499673 -1.3377255 0.019474553 -1966.9582 0 1464800 -1966.9582 -1966.9582 -0.36567028 -0.19834182 -0.17285769 -0.72581134 -1966.9582 0 1464900 -1966.9582 -1966.9582 -0.0061677087 0.0036840929 -0.033977276 0.011790057 -1966.9582 0 1465000 -1966.9582 -1966.9582 -0.00010720118 -7.9974836e-05 4.8201943e-05 -0.00028983065 -1966.9582 0 1465029 -1966.9582 -1966.9582 4.2363821e-06 8.5040958e-06 1.101416e-05 -6.8091092e-06 -1966.9582 0 Loop time of 1.95787 on 1 procs for 943 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 = -1966.85258084 -1966.95823638 -1966.95823638 Force two-norm initial, final = 17.1326 2.44834e-08 Force max component initial, final = 16.3382 9.56774e-09 Final line search alpha, max atom move = 1 9.56774e-09 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 76.68 Neigh | 0.22758 | 0.22758 | 0.22758 | 0.0 | 11.62 Comm | 0.06356 | 0.06356 | 0.06356 | 0.0 | 3.25 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.05 Other | | 0.1641 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1465029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465029 -1968.0436 -1968.0436 -6306.5942 1117.5864 -972.13642 -19065.232 -1968.0436 0 1465100 -1968.1531 -1968.1531 -362.909 -165.05525 -861.06608 -62.605674 -1968.1531 0 1465200 -1968.1573 -1968.1573 47.431532 4.7898054 79.529029 57.97576 -1968.1573 0 1465300 -1968.1574 -1968.1574 0.014361888 4.9028582 1.2659433 -6.1257158 -1968.1574 0 1465400 -1968.1574 -1968.1574 9.4440324 0.7117231 10.942827 16.677547 -1968.1574 0 1465500 -1968.1574 -1968.1574 -0.024910178 0.26245554 0.20990391 -0.54708998 -1968.1574 0 1465600 -1968.1574 -1968.1574 -0.22240679 -0.10218504 -0.26359745 -0.30143789 -1968.1574 0 1465700 -1968.1574 -1968.1574 0.0032864632 0.0062941785 0.00078921037 0.0027760007 -1968.1574 0 1465758 -1968.1574 -1968.1574 3.8177964e-07 -3.113651e-05 3.0975121e-05 1.3067276e-06 -1968.1574 0 Loop time of 1.68311 on 1 procs for 729 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 = -1968.04361028 -1968.15738608 -1968.15738608 Force two-norm initial, final = 17.4004 4.01584e-08 Force max component initial, final = 16.5606 2.703e-08 Final line search alpha, max atom move = 1 2.703e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1566 | 1.1566 | 1.1566 | 0.0 | 68.72 Neigh | 0.27662 | 0.27662 | 0.27662 | 0.0 | 16.44 Comm | 0.078177 | 0.078177 | 0.078177 | 0.0 | 4.64 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.05 Other | | 0.1707 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 248 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465758 -1969.2216 -1969.2216 -6106.3625 745.90655 -764.88872 -18300.105 -1969.2216 0 1465800 -1969.3199 -1969.3199 243.80896 256.13684 278.55927 196.73078 -1969.3199 0 1465900 -1969.327 -1969.327 -19.922553 -333.16529 -21.09166 294.48929 -1969.327 0 1466000 -1969.3272 -1969.3272 -42.875585 -89.907848 -33.036735 -5.6821719 -1969.3272 0 1466100 -1969.3272 -1969.3272 -15.796118 -21.574474 -16.096539 -9.7173418 -1969.3272 0 1466200 -1969.3272 -1969.3272 0.8529147 8.2556775 0.085318482 -5.7822518 -1969.3272 0 1466300 -1969.3272 -1969.3272 0.13296324 -0.90740607 0.092190084 1.2141057 -1969.3272 0 1466400 -1969.3272 -1969.3272 0.11939757 0.067778845 -0.12876093 0.4191748 -1969.3272 0 1466500 -1969.3272 -1969.3272 -0.63755887 -0.65078396 -0.73944468 -0.52244797 -1969.3272 0 1466595 -1969.3272 -1969.3272 7.9870751e-06 -0.00012620562 0.00032877591 -0.00017860907 -1969.3272 0 Loop time of 1.82122 on 1 procs for 837 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 = -1969.22163948 -1969.32719371 -1969.32719371 Force two-norm initial, final = 16.6904 1.87617e-06 Force max component initial, final = 15.8885 3.55372e-07 Final line search alpha, max atom move = 1 3.55372e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3041 | 1.3041 | 1.3041 | 0.0 | 71.60 Neigh | 0.28664 | 0.28664 | 0.28664 | 0.0 | 15.74 Comm | 0.064982 | 0.064982 | 0.064982 | 0.0 | 3.57 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.05 Other | | 0.1644 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 246 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 : 1466595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466595 -1970.2453 -1970.2453 -5386.745 124.81604 -574.18929 -15710.862 -1970.2453 0 1466600 -1970.2951 -1970.2951 -5981.363 -3711.5737 -4321.7888 -9910.7266 -1970.2951 0 1466700 -1970.3212 -1970.3212 -447.4719 21.785975 -1393.002 28.800353 -1970.3212 0 1466800 -1970.3214 -1970.3214 10.381331 -46.613399 4.4000282 73.357363 -1970.3214 0 1466900 -1970.3214 -1970.3214 4.5594501 5.4599332 0.98359287 7.2348243 -1970.3214 0 1467000 -1970.3214 -1970.3214 0.70266085 -2.2203636 2.5369131 1.7914331 -1970.3214 0 1467100 -1970.3214 -1970.3214 -0.26064736 -0.20784936 -0.27875962 -0.29533309 -1970.3214 0 1467200 -1970.3214 -1970.3214 -0.0038487015 -0.0087963552 -0.011889668 0.0091399184 -1970.3214 0 1467300 -1970.3214 -1970.3214 -4.7865711e-07 3.7586955e-07 -1.4560669e-06 -3.5577398e-07 -1970.3214 0 1467400 -1970.3214 -1970.3214 -1.7642375e-07 -3.4337645e-07 2.469433e-07 -4.3283809e-07 -1970.3214 0 1467419 -1970.3214 -1970.3214 1.7497015e-07 2.8598593e-07 -1.4972663e-07 3.8865115e-07 -1970.3214 0 Loop time of 2.26401 on 1 procs for 824 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 = -1970.24532943 -1970.32142732 -1970.32142732 Force two-norm initial, final = 14.3065 4.40559e-10 Force max component initial, final = 13.6346 3.37313e-10 Final line search alpha, max atom move = 1 3.37313e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6613 | 1.6613 | 1.6613 | 0.0 | 73.38 Neigh | 0.33038 | 0.33038 | 0.33038 | 0.0 | 14.59 Comm | 0.080079 | 0.080079 | 0.080079 | 0.0 | 3.54 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.04 Other | | 0.1911 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1467419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467419 -1970.9336 -1970.9336 -3474.8643 -349.5823 52.28117 -10127.292 -1970.9336 0 1467500 -1970.9648 -1970.9648 141.74941 -19.075661 182.64347 261.68041 -1970.9648 0 1467600 -1970.9653 -1970.9653 -3.1171575 28.680073 -57.192178 19.160633 -1970.9653 0 1467700 -1970.9653 -1970.9653 -10.037884 -16.88981 -14.998904 1.7750601 -1970.9653 0 1467800 -1970.9653 -1970.9653 -10.263604 -18.420239 -12.917583 0.54701121 -1970.9653 0 1467900 -1970.9653 -1970.9653 0.2520835 0.38911364 -0.18645394 0.5535908 -1970.9653 0 1468000 -1970.9653 -1970.9653 -0.056215461 -0.068168388 -0.023190064 -0.077287931 -1970.9653 0 1468100 -1970.9653 -1970.9653 0.017705562 -0.044910755 0.12242354 -0.024396095 -1970.9653 0 1468200 -1970.9653 -1970.9653 -0.00014573432 0.00027728584 -0.00032250031 -0.00039198848 -1970.9653 0 1468300 -1970.9653 -1970.9653 -1.2310206e-07 6.4002163e-06 -7.1774939e-06 4.079714e-07 -1970.9653 0 1468357 -1970.9653 -1970.9653 3.8553121e-08 8.9047534e-08 -4.0606415e-08 6.7218242e-08 -1970.9653 0 Loop time of 2.16627 on 1 procs for 938 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 = -1970.93359184 -1970.96527439 -1970.96527439 Force two-norm initial, final = 9.23823 1.39877e-10 Force max component initial, final = 8.78572 7.72291e-11 Final line search alpha, max atom move = 1 7.72291e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5822 | 1.5822 | 1.5822 | 0.0 | 73.04 Neigh | 0.31574 | 0.31574 | 0.31574 | 0.0 | 14.58 Comm | 0.086444 | 0.086444 | 0.086444 | 0.0 | 3.99 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.05 Other | | 0.1807 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 182 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 : 1468357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468357 -1971.1215 -1971.1215 -919.55959 -1039.8329 805.21407 -2524.0599 -1971.1215 0 1468400 -1971.1233 -1971.1233 31.798567 8.7826169 47.875998 38.737085 -1971.1233 0 1468500 -1971.1234 -1971.1234 -22.648141 -10.146196 -15.282741 -42.515486 -1971.1234 0 1468600 -1971.1234 -1971.1234 -0.91830137 -2.6388271 2.922427 -3.038504 -1971.1234 0 1468700 -1971.1234 -1971.1234 -0.17933111 -0.64553862 0.45771287 -0.35016759 -1971.1234 0 1468800 -1971.1234 -1971.1234 0.10071492 0.078261302 0.053223001 0.17066045 -1971.1234 0 1468900 -1971.1234 -1971.1234 -0.00022170409 -0.00022526582 -0.00020421647 -0.00023563 -1971.1234 0 1469000 -1971.1234 -1971.1234 4.9710647e-06 2.4534353e-06 7.4731176e-06 4.9866413e-06 -1971.1234 0 1469100 -1971.1234 -1971.1234 -5.892099e-09 -1.2222636e-08 3.6665225e-09 -9.1201835e-09 -1971.1234 0 1469136 -1971.1234 -1971.1234 -5.8681753e-08 -8.6749511e-09 -2.8294342e-08 -1.3907597e-07 -1971.1234 0 Loop time of 1.62836 on 1 procs for 779 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.1214832 -1971.12339955 -1971.12339955 Force two-norm initial, final = 2.56965 1.27203e-10 Force max component initial, final = 2.18921 1.20627e-10 Final line search alpha, max atom move = 1 1.20627e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 75.74 Neigh | 0.2034 | 0.2034 | 0.2034 | 0.0 | 12.49 Comm | 0.054405 | 0.054405 | 0.054405 | 0.0 | 3.34 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.05 Other | | 0.1361 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469136 -1970.7688 -1970.7688 1853.1364 -1801.6572 1602.9859 5758.0804 -1970.7688 0 1469200 -1970.7783 -1970.7783 43.479834 -80.526246 28.271076 182.69467 -1970.7783 0 1469300 -1970.7785 -1970.7785 -3.0522488 -0.49403263 -3.4457923 -5.2169214 -1970.7785 0 1469400 -1970.7785 -1970.7785 1.8612458 3.0265097 1.8128699 0.74435777 -1970.7785 0 1469500 -1970.7785 -1970.7785 -0.2425913 -0.15377667 -0.30467936 -0.26931787 -1970.7785 0 1469600 -1970.7785 -1970.7785 -0.19824285 -0.1155245 -0.41229733 -0.066906727 -1970.7785 0 1469700 -1970.7785 -1970.7785 -0.30057421 0.077689717 -0.50285898 -0.47655335 -1970.7785 0 1469800 -1970.7785 -1970.7785 -0.14963588 -0.22780411 -0.013054471 -0.20804907 -1970.7785 0 1469900 -1970.7785 -1970.7785 0.10351245 -0.076922981 0.77256645 -0.38510612 -1970.7785 0 1470000 -1970.7785 -1970.7785 0.02166821 -0.021708604 0.06057121 0.026142025 -1970.7785 0 1470100 -1970.7785 -1970.7785 -0.00094337736 -0.0010301701 -0.0061169935 0.0043170316 -1970.7785 0 1470200 -1970.7785 -1970.7785 -5.5420317e-05 0.0073148825 -0.0060768958 -0.0014042476 -1970.7785 0 1470300 -1970.7785 -1970.7785 -1.9695086e-07 -6.0056986e-07 -1.9148575e-06 1.9245748e-06 -1970.7785 0 1470323 -1970.7785 -1970.7785 1.2348616e-07 -4.6453613e-07 -7.5423144e-07 1.5892261e-06 -1970.7785 0 Loop time of 3.06507 on 1 procs for 1187 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 = -1970.76877486 -1970.77852366 -1970.77852366 Force two-norm initial, final = 5.65993 1.58295e-09 Force max component initial, final = 4.99391 1.37826e-09 Final line search alpha, max atom move = 1 1.37826e-09 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5179 | 2.5179 | 2.5179 | 0.0 | 82.15 Neigh | 0.12981 | 0.12981 | 0.12981 | 0.0 | 4.24 Comm | 0.1387 | 0.1387 | 0.1387 | 0.0 | 4.53 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.04 Other | | 0.277 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470323 -1969.9978 -1969.9978 4390.4319 -2063.7977 2277.0409 12958.053 -1969.9978 0 1470400 -1970.0426 -1970.0426 -16.889717 358.96269 -191.8774 -217.75444 -1970.0426 0 1470500 -1970.0432 -1970.0432 163.22692 292.89689 152.84424 43.93962 -1970.0432 0 1470600 -1970.0432 -1970.0432 1.4495444 10.122179 -5.7405954 -0.032950266 -1970.0432 0 1470700 -1970.0432 -1970.0432 -0.1467199 0.49492501 -0.71710358 -0.21798113 -1970.0432 0 1470800 -1970.0432 -1970.0432 -0.70049797 0.22468456 -0.054819339 -2.2713591 -1970.0432 0 1470900 -1970.0432 -1970.0432 -0.028098833 0.22864317 -0.16462871 -0.14831096 -1970.0432 0 1470947 -1970.0432 -1970.0432 0.030868779 0.00065924038 0.067078653 0.024868443 -1970.0432 0 Loop time of 1.47748 on 1 procs for 624 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 = -1969.99783855 -1970.04323057 -1970.04323057 Force two-norm initial, final = 12.1125 6.73435e-05 Force max component initial, final = 11.2396 5.81929e-05 Final line search alpha, max atom move = 1 5.81929e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0522 | 1.0522 | 1.0522 | 0.0 | 71.21 Neigh | 0.2532 | 0.2532 | 0.2532 | 0.0 | 17.14 Comm | 0.048241 | 0.048241 | 0.048241 | 0.0 | 3.27 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.05 Other | | 0.1229 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1470947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470947 -1969.0078 -1969.0078 5935.3665 -2254.5707 2514.0968 17546.574 -1969.0078 0 1471000 -1969.0836 -1969.0836 71.326871 -297.2861 144.52236 366.74435 -1969.0836 0 1471100 -1969.0865 -1969.0865 -14.975056 -7.9350079 -21.643785 -15.346375 -1969.0865 0 1471200 -1969.0865 -1969.0865 1.4026252 13.117708 -5.430304 -3.4795282 -1969.0865 0 1471300 -1969.0865 -1969.0865 7.3286541 9.2745451 14.411542 -1.7001245 -1969.0865 0 1471400 -1969.0865 -1969.0865 0.044673996 0.1318015 -0.017815162 0.020035652 -1969.0865 0 1471500 -1969.0865 -1969.0865 0.017382931 -0.0045689327 0.032745583 0.023972142 -1969.0865 0 1471600 -1969.0865 -1969.0865 0.0063641631 0.027054313 -0.016993162 0.0090313377 -1969.0865 0 1471700 -1969.0865 -1969.0865 3.7442799e-05 0.00012110948 0.00011909155 -0.00012787263 -1969.0865 0 1471800 -1969.0865 -1969.0865 1.6639584e-07 2.4645194e-07 2.3156141e-07 2.1174171e-08 -1969.0865 0 1471815 -1969.0865 -1969.0865 -8.429951e-08 -8.9395798e-08 -1.4276881e-08 -1.4922585e-07 -1969.0865 0 Loop time of 1.84255 on 1 procs for 868 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 = -1969.00777143 -1969.08653885 -1969.08653885 Force two-norm initial, final = 16.2454 2.52216e-10 Force max component initial, final = 15.2236 1.29461e-10 Final line search alpha, max atom move = 1 1.29461e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4158 | 1.4158 | 1.4158 | 0.0 | 76.84 Neigh | 0.18129 | 0.18129 | 0.18129 | 0.0 | 9.84 Comm | 0.060556 | 0.060556 | 0.060556 | 0.0 | 3.29 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.05 Other | | 0.1836 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 1471815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471815 -1967.9713 -1967.9713 6313.4563 -2510.1671 2486.9978 18963.538 -1967.9713 0 1471900 -1968.0616 -1968.0616 584.71847 781.95271 236.96212 735.2406 -1968.0616 0 1472000 -1968.0623 -1968.0623 -156.25769 -125.96886 -210.59926 -132.20495 -1968.0623 0 1472100 -1968.0623 -1968.0623 4.7907377 14.18634 9.8136993 -9.6278265 -1968.0623 0 1472200 -1968.0623 -1968.0623 -1.2355253 -1.6744083 -0.95874856 -1.0734189 -1968.0623 0 1472300 -1968.0623 -1968.0623 -3.7146928 0.3147476 -4.143753 -7.315073 -1968.0623 0 1472400 -1968.0623 -1968.0623 -0.013879526 -0.11172259 0.083283987 -0.013199981 -1968.0623 0 1472500 -1968.0623 -1968.0623 -0.0016967968 -0.0022972378 -0.0046111789 0.0018180262 -1968.0623 0 1472600 -1968.0623 -1968.0623 -8.1975624e-08 -4.2265484e-06 -3.2561841e-06 7.2368057e-06 -1968.0623 0 1472700 -1968.0623 -1968.0623 -7.1972535e-08 -6.187042e-08 -3.5161381e-08 -1.188858e-07 -1968.0623 0 1472720 -1968.0623 -1968.0623 -7.1118611e-08 -1.1510799e-07 -1.7405485e-08 -8.0842355e-08 -1968.0623 0 Loop time of 2.86127 on 1 procs for 905 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 = -1967.97126131 -1968.06234372 -1968.06234372 Force two-norm initial, final = 17.548 1.52486e-10 Force max component initial, final = 16.4587 9.99557e-11 Final line search alpha, max atom move = 1 9.99557e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1177 | 2.1177 | 2.1177 | 0.0 | 74.01 Neigh | 0.31608 | 0.31608 | 0.31608 | 0.0 | 11.05 Comm | 0.081522 | 0.081522 | 0.081522 | 0.0 | 2.85 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.04 Other | | 0.3447 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 1472720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472720 -1966.9915 -1966.9915 6350.1953 -2140.4055 2293.7128 18897.279 -1966.9915 0 1472800 -1967.0767 -1967.0767 186.7733 -34.100452 -715.49046 1309.9108 -1967.0767 0 1472900 -1967.0783 -1967.0783 8.8193965 0.66677928 37.468611 -11.677201 -1967.0783 0 1473000 -1967.0784 -1967.0784 -7.8547518 -10.782324 -5.8012722 -6.9806596 -1967.0784 0 1473100 -1967.0784 -1967.0784 7.3439367 9.8028464 13.047294 -0.81832993 -1967.0784 0 1473200 -1967.0784 -1967.0784 -0.52652837 0.081000484 -0.76091075 -0.89967486 -1967.0784 0 1473300 -1967.0784 -1967.0784 0.06740978 0.046126053 0.029278413 0.12682488 -1967.0784 0 1473400 -1967.0784 -1967.0784 0.0011651845 0.0095376739 -0.0041885098 -0.0018536106 -1967.0784 0 1473500 -1967.0784 -1967.0784 -0.00024785397 -0.00026683239 -0.00027779212 -0.00019893741 -1967.0784 0 1473600 -1967.0784 -1967.0784 -3.7167171e-08 3.7172512e-08 -9.5780946e-08 -5.2893079e-08 -1967.0784 0 1473692 -1967.0784 -1967.0784 -1.1559718e-07 -1.7056216e-07 -1.6567746e-07 -1.0551929e-08 -1967.0784 0 Loop time of 1.86373 on 1 procs for 972 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 = -1966.99153447 -1967.078358 -1967.078358 Force two-norm initial, final = 17.3947 2.12687e-10 Force max component initial, final = 16.4074 1.48163e-10 Final line search alpha, max atom move = 1 1.48163e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 76.60 Neigh | 0.21209 | 0.21209 | 0.21209 | 0.0 | 11.38 Comm | 0.063986 | 0.063986 | 0.063986 | 0.0 | 3.43 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.06 Other | | 0.1588 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 1473692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473692 -1966.1279 -1966.1279 5589.031 -2060.6886 1977.967 16849.815 -1966.1279 0 1473700 -1966.176 -1966.176 -4448.3474 -2540.1499 -8005.0866 -2799.8056 -1966.176 0 1473800 -1966.1978 -1966.1978 20.385028 -73.976149 77.996978 57.134255 -1966.1978 0 1473900 -1966.198 -1966.198 52.309172 24.051341 79.771478 53.104697 -1966.198 0 1474000 -1966.198 -1966.198 -2.7603377 -2.9007554 -2.9262333 -2.4540242 -1966.198 0 1474100 -1966.198 -1966.198 -0.76406581 5.9483454 -5.0386184 -3.2019245 -1966.198 0 1474200 -1966.198 -1966.198 1.4522636 2.1669761 1.5036398 0.68617501 -1966.198 0 1474300 -1966.198 -1966.198 -0.017075315 0.031096476 0.33801895 -0.42034137 -1966.198 0 1474400 -1966.198 -1966.198 0.2193466 -0.13449885 -0.070943458 0.8634821 -1966.198 0 1474500 -1966.198 -1966.198 -0.0081738391 0.031842578 -0.014359628 -0.042004467 -1966.198 0 1474600 -1966.198 -1966.198 -0.0061557308 -0.023428642 0.00047701314 0.0044844366 -1966.198 0 1474700 -1966.198 -1966.198 -0.034666588 -0.057746182 -0.0096955285 -0.036558055 -1966.198 0 1474800 -1966.198 -1966.198 -4.0811147e-05 -0.00014001434 -0.00023469637 0.00025227727 -1966.198 0 1474900 -1966.198 -1966.198 -8.8375007e-08 5.9385705e-08 9.4908535e-07 -1.2735961e-06 -1966.198 0 1474917 -1966.198 -1966.198 1.5508127e-08 1.1898121e-07 4.9821091e-08 -1.2227792e-07 -1966.198 0 Loop time of 2.36626 on 1 procs for 1225 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 = -1966.12787152 -1966.19799229 -1966.19799229 Force two-norm initial, final = 15.5271 1.81098e-10 Force max component initial, final = 14.6355 1.06205e-10 Final line search alpha, max atom move = 1 1.06205e-10 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8756 | 1.8756 | 1.8756 | 0.0 | 79.26 Neigh | 0.20155 | 0.20155 | 0.20155 | 0.0 | 8.52 Comm | 0.075906 | 0.075906 | 0.075906 | 0.0 | 3.21 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.01 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.05 Other | | 0.2116 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 1474917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474917 -1965.4029 -1965.4029 4745.06 -1733.4415 1614.9428 14353.679 -1965.4029 0 1475000 -1965.4534 -1965.4534 260.48517 57.051337 450.29863 274.10555 -1965.4534 0 1475100 -1965.4538 -1965.4538 -94.552642 -74.536115 -82.296757 -126.82505 -1965.4538 0 1475200 -1965.4538 -1965.4538 -3.0724365 -2.0481182 -4.0133283 -3.1558631 -1965.4538 0 1475300 -1965.4538 -1965.4538 -0.502201 -0.40344994 -0.66998345 -0.43316961 -1965.4538 0 1475400 -1965.4538 -1965.4538 0.82788452 1.5636492 -0.14515706 1.0651614 -1965.4538 0 1475500 -1965.4538 -1965.4538 0.8348719 1.9579849 -0.46496866 1.0115994 -1965.4538 0 1475600 -1965.4538 -1965.4538 0.35754286 0.26874328 -0.53211592 1.3360012 -1965.4538 0 1475700 -1965.4538 -1965.4538 0.16630309 0.03220755 0.36011324 0.10658847 -1965.4538 0 1475800 -1965.4538 -1965.4538 0.019441655 0.012621537 0.012988642 0.032714787 -1965.4538 0 1475819 -1965.4538 -1965.4538 0.01581206 0.032216127 0.025271103 -0.010051049 -1965.4538 0 Loop time of 1.91701 on 1 procs for 902 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 = -1965.40290886 -1965.45383475 -1965.45383475 Force two-norm initial, final = 13.2105 4.26149e-05 Force max component initial, final = 12.4718 2.80027e-05 Final line search alpha, max atom move = 1 2.80027e-05 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 78.51 Neigh | 0.16423 | 0.16423 | 0.16423 | 0.0 | 8.57 Comm | 0.074506 | 0.074506 | 0.074506 | 0.0 | 3.89 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.05 Other | | 0.1721 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 1475819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475819 -1964.8282 -1964.8282 3774.6841 -1392.5337 1267.8842 11448.702 -1964.8282 0 1475900 -1964.8602 -1964.8602 -275.01544 -382.36595 -614.99216 172.31177 -1964.8602 0 1476000 -1964.8609 -1964.8609 40.037996 93.541539 -9.1906798 35.763129 -1964.8609 0 1476100 -1964.8609 -1964.8609 8.3479323 32.803714 -13.177727 5.4178102 -1964.8609 0 1476200 -1964.8609 -1964.8609 -3.5728824 -3.0477406 -4.7255122 -2.9453943 -1964.8609 0 1476300 -1964.8609 -1964.8609 -0.086501181 -0.63391724 -0.22944916 0.60386286 -1964.8609 0 1476400 -1964.8609 -1964.8609 0.10653453 0.088604944 0.11934478 0.11165387 -1964.8609 0 1476500 -1964.8609 -1964.8609 -0.00044325918 0.00067055106 -0.0010361359 -0.0009641927 -1964.8609 0 1476600 -1964.8609 -1964.8609 6.2156411e-07 0.0024037319 -0.0021126774 -0.0002891898 -1964.8609 0 1476640 -1964.8609 -1964.8609 -1.9255879e-05 7.8129124e-05 -0.00012576728 -1.0129478e-05 -1964.8609 0 Loop time of 1.87421 on 1 procs for 821 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 = -1964.82818528 -1964.86087985 -1964.86087985 Force two-norm initial, final = 10.533 1.33137e-07 Force max component initial, final = 9.95083 1.09338e-07 Final line search alpha, max atom move = 1 1.09338e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3808 | 1.3808 | 1.3808 | 0.0 | 73.67 Neigh | 0.19476 | 0.19476 | 0.19476 | 0.0 | 10.39 Comm | 0.073791 | 0.073791 | 0.073791 | 0.0 | 3.94 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.05 Other | | 0.2238 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 168 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476640 -1964.4058 -1964.4058 2752.1818 -1064.6404 909.23899 8411.9467 -1964.4058 0 1476700 -1964.4231 -1964.4231 -186.38214 -663.67026 -46.800922 151.32476 -1964.4231 0 1476800 -1964.4237 -1964.4237 -13.970775 11.323829 -46.818445 -6.4177102 -1964.4237 0 1476900 -1964.4237 -1964.4237 -4.148397 -0.51168881 -4.9169269 -7.0165754 -1964.4237 0 1476964 -1964.4237 -1964.4237 -1.0529631 -0.62046467 -0.9922586 -1.5461661 -1964.4237 0 Loop time of 1.00093 on 1 procs for 324 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 = -1964.40577808 -1964.42368936 -1964.42368936 Force two-norm initial, final = 7.73901 0.00175795 Force max component initial, final = 7.31325 0.00134421 Final line search alpha, max atom move = 1 0.00134421 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62391 | 0.62391 | 0.62391 | 0.0 | 62.33 Neigh | 0.26539 | 0.26539 | 0.26539 | 0.0 | 26.51 Comm | 0.02854 | 0.02854 | 0.02854 | 0.0 | 2.85 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.03 Other | | 0.0827 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 169 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 : 1476964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476964 -1964.1379 -1964.1379 1760.6816 -795.61813 578.42111 5499.2418 -1964.1379 0 1477000 -1964.1447 -1964.1447 -91.778414 -516.64614 -97.465635 338.77653 -1964.1447 0 1477100 -1964.1453 -1964.1453 -65.839695 -154.25795 -32.699137 -10.561995 -1964.1453 0 1477200 -1964.1453 -1964.1453 -2.7617088 -5.224786 -0.95642614 -2.1039142 -1964.1453 0 1477300 -1964.1453 -1964.1453 -4.1655244 -8.5724614 0.094340292 -4.0184523 -1964.1453 0 1477400 -1964.1453 -1964.1453 0.65470067 0.47690181 -0.27837523 1.7655754 -1964.1453 0 1477500 -1964.1453 -1964.1453 0.2877797 0.63315839 -0.23196483 0.46214553 -1964.1453 0 1477600 -1964.1453 -1964.1453 0.086483787 0.2041376 0.10142753 -0.046113762 -1964.1453 0 1477700 -1964.1453 -1964.1453 -0.050492562 0.037203035 -0.020422534 -0.16825819 -1964.1453 0 1477800 -1964.1453 -1964.1453 -0.053728533 0.029321467 -0.065795551 -0.12471151 -1964.1453 0 1477900 -1964.1453 -1964.1453 -0.080286033 -0.054762297 -0.088874071 -0.097221732 -1964.1453 0 1478000 -1964.1453 -1964.1453 -0.04201205 -0.031022265 -0.030738478 -0.064275405 -1964.1453 0 1478100 -1964.1453 -1964.1453 -4.817223e-06 -0.00019529361 0.00014194594 3.8895999e-05 -1964.1453 0 1478200 -1964.1453 -1964.1453 8.7987387e-08 7.8401746e-08 8.0664467e-08 1.0489595e-07 -1964.1453 0 1478235 -1964.1453 -1964.1453 -5.5611481e-08 -1.1275849e-07 -6.993936e-08 1.5863406e-08 -1964.1453 0 Loop time of 2.99146 on 1 procs for 1271 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 = -1964.13792656 -1964.14533678 -1964.14533678 Force two-norm initial, final = 5.05695 1.31004e-10 Force max component initial, final = 4.78191 9.80641e-11 Final line search alpha, max atom move = 1 9.80641e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3969 | 2.3969 | 2.3969 | 0.0 | 80.12 Neigh | 0.20865 | 0.20865 | 0.20865 | 0.0 | 6.97 Comm | 0.1239 | 0.1239 | 0.1239 | 0.0 | 4.14 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.04 Other | | 0.2604 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1478235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478235 -1964.0228 -1964.0228 772.41304 -224.32687 206.0414 2335.5246 -1964.0228 0 1478300 -1964.0242 -1964.0242 -21.766715 -7.8063336 -9.8346126 -47.659198 -1964.0242 0 1478400 -1964.0242 -1964.0242 6.5490134 -11.045568 -0.0087584941 30.701367 -1964.0242 0 1478500 -1964.0242 -1964.0242 -0.032633099 -3.0873043 1.2661627 1.7232422 -1964.0242 0 1478600 -1964.0242 -1964.0242 0.22401827 0.0040321784 0.36729771 0.30072494 -1964.0242 0 1478700 -1964.0242 -1964.0242 0.0018449181 0.0024618808 0.0015095064 0.001563367 -1964.0242 0 1478800 -1964.0242 -1964.0242 7.1105228e-05 -3.2433246e-06 -2.4465115e-05 0.00024102412 -1964.0242 0 1478900 -1964.0242 -1964.0242 -1.7066455e-07 -1.5349659e-07 -1.4986747e-07 -2.0862959e-07 -1964.0242 0 1478966 -1964.0242 -1964.0242 -7.9518667e-08 -8.5592595e-08 -5.5560075e-08 -9.7403332e-08 -1964.0242 0 Loop time of 1.89905 on 1 procs for 731 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 = -1964.02279964 -1964.0242193 -1964.0242193 Force two-norm initial, final = 2.13674 1.26033e-10 Force max component initial, final = 2.03113 8.47085e-11 Final line search alpha, max atom move = 1 8.47085e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4434 | 1.4434 | 1.4434 | 0.0 | 76.01 Neigh | 0.18025 | 0.18025 | 0.18025 | 0.0 | 9.49 Comm | 0.088042 | 0.088042 | 0.088042 | 0.0 | 4.64 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.04 Other | | 0.1864 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1478966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478966 -1964.0596 -1964.0596 -321.46526 48.327997 -210.3513 -802.37249 -1964.0596 0 1479000 -1964.0597 -1964.0597 -11.880326 97.268019 -34.781826 -98.12717 -1964.0597 0 1479100 -1964.0597 -1964.0597 4.6352634 3.7801789 -5.4049105 15.530522 -1964.0597 0 1479200 -1964.0597 -1964.0597 -0.01673681 -0.54554738 0.56417128 -0.068834329 -1964.0597 0 1479300 -1964.0597 -1964.0597 0.061084752 0.5691288 -0.38449595 -0.0013785929 -1964.0597 0 1479400 -1964.0597 -1964.0597 0.016268527 0.031592009 -0.011763661 0.028977232 -1964.0597 0 1479500 -1964.0597 -1964.0597 0.0035968504 -0.014570247 -0.005786112 0.03114691 -1964.0597 0 1479600 -1964.0597 -1964.0597 0.00062072617 -0.00090641006 0.00027538406 0.0024932045 -1964.0597 0 1479700 -1964.0597 -1964.0597 -0.0012196253 -0.0014296158 -0.00103449 -0.0011947701 -1964.0597 0 1479765 -1964.0597 -1964.0597 5.0387325e-07 1.3361752e-06 -3.4908332e-07 5.2452789e-07 -1964.0597 0 Loop time of 1.45073 on 1 procs for 799 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 = -1964.05961523 -1964.05974688 -1964.05974688 Force two-norm initial, final = 0.743227 1.30025e-09 Force max component initial, final = 0.697836 1.16207e-09 Final line search alpha, max atom move = 1 1.16207e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2146 | 1.2146 | 1.2146 | 0.0 | 83.72 Neigh | 0.067498 | 0.067498 | 0.067498 | 0.0 | 4.65 Comm | 0.044865 | 0.044865 | 0.044865 | 0.0 | 3.09 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.06 Other | | 0.1228 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 68 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 : 1479765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479765 -1964.2493 -1964.2493 -1134.7376 522.33195 -391.14634 -3535.3984 -1964.2493 0 1479800 -1964.2524 -1964.2524 154.74644 221.9252 101.05247 141.26166 -1964.2524 0 1479900 -1964.2526 -1964.2526 7.4393528 0.79673552 6.8411946 14.680128 -1964.2526 0 1480000 -1964.2526 -1964.2526 -7.5314101 13.431557 -10.978462 -25.047325 -1964.2526 0 1480100 -1964.2526 -1964.2526 -0.3367418 3.1853678 1.6919005 -5.8874937 -1964.2526 0 1480200 -1964.2526 -1964.2526 -0.092524305 -0.078215688 -0.11058134 -0.088775881 -1964.2526 0 1480300 -1964.2526 -1964.2526 -0.0033771428 -0.015900739 0.0044926243 0.0012766863 -1964.2526 0 1480400 -1964.2526 -1964.2526 -0.0075130957 0.0050597454 -0.016452872 -0.01114616 -1964.2526 0 1480500 -1964.2526 -1964.2526 -6.4231825e-06 -5.8272897e-06 -5.6490528e-06 -7.793205e-06 -1964.2526 0 1480600 -1964.2526 -1964.2526 -2.4264321e-07 1.6988627e-07 -2.3535875e-07 -6.6245716e-07 -1964.2526 0 1480630 -1964.2526 -1964.2526 8.6701133e-08 9.7064001e-09 1.9146424e-07 5.8932762e-08 -1964.2526 0 Loop time of 2.53978 on 1 procs for 865 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 = -1964.24930155 -1964.25264373 -1964.25264373 Force two-norm initial, final = 3.25925 1.9381e-10 Force max component initial, final = 3.07473 1.66503e-10 Final line search alpha, max atom move = 1 1.66503e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0337 | 2.0337 | 2.0337 | 0.0 | 80.07 Neigh | 0.23289 | 0.23289 | 0.23289 | 0.0 | 9.17 Comm | 0.070407 | 0.070407 | 0.070407 | 0.0 | 2.77 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.03 Other | | 0.2017 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59909 ave 59909 max 59909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59909 Ave neighs/atom = 516.457 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 : 1480630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480630 -1964.5918 -1964.5918 -2120.3186 830.98281 -691.69275 -6500.2458 -1964.5918 0 1480700 -1964.6027 -1964.6027 3.5831622 -25.621492 64.28088 -27.909901 -1964.6027 0 1480800 -1964.6029 -1964.6029 -9.8659204 7.1824939 -19.894289 -16.885966 -1964.6029 0 1480900 -1964.6029 -1964.6029 -12.384871 -3.8788117 -3.8531427 -29.422657 -1964.6029 0 1481000 -1964.6029 -1964.6029 -0.029764769 -0.1083593 0.10903362 -0.089968622 -1964.6029 0 1481100 -1964.6029 -1964.6029 -0.0038496609 -0.047423632 0.07634261 -0.040467961 -1964.6029 0 1481200 -1964.6029 -1964.6029 0.02037117 0.081103145 0.032080445 -0.05207008 -1964.6029 0 1481300 -1964.6029 -1964.6029 0.007858986 0.0050218414 0.0060741862 0.01248093 -1964.6029 0 1481400 -1964.6029 -1964.6029 -1.1489862e-06 -4.7141926e-06 -2.7264289e-07 1.5398768e-06 -1964.6029 0 1481500 -1964.6029 -1964.6029 -3.7837466e-08 1.4805155e-07 8.1590844e-08 -3.4315479e-07 -1964.6029 0 1481593 -1964.6029 -1964.6029 3.8921375e-08 7.5106296e-08 4.8920748e-08 -7.2629174e-09 -1964.6029 0 Loop time of 2.11961 on 1 procs for 963 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 = -1964.59181009 -1964.60290823 -1964.60290823 Force two-norm initial, final = 5.96492 9.80359e-11 Force max component initial, final = 5.65277 6.53027e-11 Final line search alpha, max atom move = 1 6.53027e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5095 | 1.5095 | 1.5095 | 0.0 | 71.21 Neigh | 0.26843 | 0.26843 | 0.26843 | 0.0 | 12.66 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 4.96 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.05 Other | | 0.2354 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 126 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481593 -1965.0875 -1965.0875 -2943.0379 1111.1073 -961.45339 -8978.7676 -1965.0875 0 1481600 -1965.1029 -1965.1029 515.36831 740.31373 328.51683 477.27438 -1965.1029 0 1481700 -1965.1099 -1965.1099 -1377.1396 -1689.2706 -2054.1147 -388.03341 -1965.1099 0 1481800 -1965.1101 -1965.1101 -10.283145 -20.253313 1.9887334 -12.584856 -1965.1101 0 1481900 -1965.1101 -1965.1101 -7.7199392 -7.7664015 1.3608447 -16.754261 -1965.1101 0 1481962 -1965.1101 -1965.1101 0.14319919 0.50638781 -0.080934631 0.004144373 -1965.1101 0 Loop time of 0.989711 on 1 procs for 369 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 = -1965.0875395 -1965.11007505 -1965.11007505 Force two-norm initial, final = 8.25537 0.000686138 Force max component initial, final = 7.80693 0.000440188 Final line search alpha, max atom move = 1 0.000440188 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65976 | 0.65976 | 0.65976 | 0.0 | 66.66 Neigh | 0.20875 | 0.20875 | 0.20875 | 0.0 | 21.09 Comm | 0.039605 | 0.039605 | 0.039605 | 0.0 | 4.00 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.04 Other | | 0.0811 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1481962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481962 -1965.7345 -1965.7345 -3806.2444 1297.3871 -1261.5196 -11454.601 -1965.7345 0 1482000 -1965.7701 -1965.7701 198.85712 435.06605 26.581967 134.92335 -1965.7701 0 1482100 -1965.7721 -1965.7721 58.823176 73.907486 36.075339 66.486702 -1965.7721 0 1482200 -1965.7721 -1965.7721 -17.294527 -6.02112 -18.65278 -27.20968 -1965.7721 0 1482300 -1965.7721 -1965.7721 4.6181564 0.68952482 17.883279 -4.7183343 -1965.7721 0 1482400 -1965.7721 -1965.7721 -1.3197905 -0.43712006 -2.3810557 -1.1411958 -1965.7721 0 1482500 -1965.7721 -1965.7721 0.00812871 0.018659243 -0.013019012 0.018745899 -1965.7721 0 1482600 -1965.7721 -1965.7721 0.0036442495 0.00417976 0.0027240024 0.0040289861 -1965.7721 0 1482700 -1965.7721 -1965.7721 5.4076368e-06 3.4192571e-06 6.6854347e-06 6.1182186e-06 -1965.7721 0 1482800 -1965.7721 -1965.7721 4.1839048e-08 -3.301671e-07 4.8283333e-07 -2.7149091e-08 -1965.7721 0 1482900 -1965.7721 -1965.7721 8.8626476e-08 -1.3638978e-07 3.2224055e-07 8.002866e-08 -1965.7721 0 1482910 -1965.7721 -1965.7721 2.0535209e-07 1.7036116e-07 3.3939847e-07 1.0629665e-07 -1965.7721 0 Loop time of 1.80746 on 1 procs for 948 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 = -1965.73453001 -1965.77211409 -1965.77211409 Force two-norm initial, final = 10.5268 3.80751e-10 Force max component initial, final = 9.95745 2.94963e-10 Final line search alpha, max atom move = 1 2.94963e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.367 | 1.367 | 1.367 | 0.0 | 75.63 Neigh | 0.17449 | 0.17449 | 0.17449 | 0.0 | 9.65 Comm | 0.075136 | 0.075136 | 0.075136 | 0.0 | 4.16 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.06 Other | | 0.1895 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 158 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 : 1482910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482910 -1966.5262 -1966.5262 -4440.266 1692.2287 -1451.2961 -13561.731 -1966.5262 0 1483000 -1966.5797 -1966.5797 63.746947 -46.189814 143.3864 94.044259 -1966.5797 0 1483100 -1966.5803 -1966.5803 -26.504204 -48.928294 5.1984981 -35.782817 -1966.5803 0 1483200 -1966.5803 -1966.5803 -1.0469068 10.008564 3.6822554 -16.83154 -1966.5803 0 1483300 -1966.5803 -1966.5803 -2.0762448 -2.8082738 -2.6371716 -0.78328905 -1966.5803 0 1483400 -1966.5803 -1966.5803 -0.20010631 -0.6751401 -0.6442816 0.71910277 -1966.5803 0 1483500 -1966.5803 -1966.5803 0.0010900858 0.0010561934 0.012772743 -0.010558679 -1966.5803 0 1483505 -1966.5803 -1966.5803 -0.50865409 -0.63287483 -0.37824249 -0.51484493 -1966.5803 0 Loop time of 1.78698 on 1 procs for 595 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 = -1966.52623109 -1966.58034464 -1966.58034464 Force two-norm initial, final = 12.4837 0.000785112 Force max component initial, final = 11.7858 0.000549783 Final line search alpha, max atom move = 1 0.000549783 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 70.71 Neigh | 0.26464 | 0.26464 | 0.26464 | 0.0 | 14.81 Comm | 0.068544 | 0.068544 | 0.068544 | 0.0 | 3.84 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.1893 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1483505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483505 -1967.4425 -1967.4425 -5073.1377 1849.1221 -1734.131 -15334.404 -1967.4425 0 1483600 -1967.5118 -1967.5118 -10.258967 -400.63304 912.02222 -542.16608 -1967.5118 0 1483700 -1967.5128 -1967.5128 -6.9327313 -14.265774 -18.536648 12.004229 -1967.5128 0 1483800 -1967.5128 -1967.5128 20.267857 -0.32194492 19.493927 41.631589 -1967.5128 0 1483900 -1967.5128 -1967.5128 -2.3747781 -2.058527 -1.82132 -3.2444872 -1967.5128 0 1484000 -1967.5128 -1967.5128 -0.031182765 0.2518548 -0.64533352 0.29993043 -1967.5128 0 1484100 -1967.5128 -1967.5128 -0.28204288 -0.1766988 -0.2824447 -0.38698513 -1967.5128 0 1484200 -1967.5128 -1967.5128 -0.16563196 -0.0064526067 0.0070123862 -0.49745567 -1967.5128 0 1484300 -1967.5128 -1967.5128 -0.0010155741 -0.0018319638 -0.0075387279 0.0063239694 -1967.5128 0 1484400 -1967.5128 -1967.5128 0.0001346082 7.8845291e-05 0.00021474361 0.00011023569 -1967.5128 0 1484500 -1967.5128 -1967.5128 -3.4296028e-06 -3.6224417e-06 -3.0767274e-06 -3.5896393e-06 -1967.5128 0 1484573 -1967.5128 -1967.5128 -6.4610637e-09 7.5612694e-09 -1.1587897e-08 -1.5356563e-08 -1967.5128 0 Loop time of 2.58586 on 1 procs for 1068 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 = -1967.44247455 -1967.51280348 -1967.51280348 Force two-norm initial, final = 14.1189 9.2803e-11 Force max component initial, final = 13.322 1.87991e-11 Final line search alpha, max atom move = 1 1.87991e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8135 | 1.8135 | 1.8135 | 0.0 | 70.13 Neigh | 0.38062 | 0.38062 | 0.38062 | 0.0 | 14.72 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 5.11 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.04 Other | | 0.2581 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1484573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484573 -1968.4443 -1968.4443 -5549.2145 1878.1639 -2048.0224 -16477.785 -1968.4443 0 1484600 -1968.5198 -1968.5198 -482.4999 -140.667 -111.69518 -1195.1375 -1968.5198 0 1484700 -1968.5256 -1968.5256 -75.672114 100.16281 -185.18274 -141.99641 -1968.5256 0 1484800 -1968.5258 -1968.5258 -21.086522 -70.566707 37.92998 -30.622839 -1968.5258 0 1484900 -1968.5258 -1968.5258 6.8838101 -1.4176337 3.2730776 18.795987 -1968.5258 0 1485000 -1968.5258 -1968.5258 -0.70823701 -0.5072096 -0.32896542 -1.288536 -1968.5258 0 1485100 -1968.5258 -1968.5258 0.57381532 0.86338802 -0.28684954 1.1449075 -1968.5258 0 1485200 -1968.5258 -1968.5258 -0.00046524152 -0.0026596906 0.004048686 -0.00278472 -1968.5258 0 1485228 -1968.5258 -1968.5258 -9.2168929e-06 -3.2857514e-06 -0.00012818023 0.0001038153 -1968.5258 0 Loop time of 1.72604 on 1 procs for 655 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 = -1968.44426513 -1968.52576875 -1968.52576875 Force two-norm initial, final = 15.1726 1.18868e-06 Force max component initial, final = 14.31 2.12819e-07 Final line search alpha, max atom move = 1 2.12819e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2224 | 1.2224 | 1.2224 | 0.0 | 70.82 Neigh | 0.28546 | 0.28546 | 0.28546 | 0.0 | 16.54 Comm | 0.053049 | 0.053049 | 0.053049 | 0.0 | 3.07 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.04 Other | | 0.1643 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 230 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 : 1485228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485228 -1969.4573 -1969.4573 -5392.3643 1980.7797 -2133.1668 -16024.706 -1969.4573 0 1485300 -1969.5359 -1969.5359 -1043.049 -362.94243 -1371.6603 -1394.5442 -1969.5359 0 1485400 -1969.5367 -1969.5367 -122.46951 -84.906048 -60.204595 -222.29789 -1969.5367 0 1485500 -1969.5367 -1969.5367 -23.833013 -11.985953 -23.91282 -35.600264 -1969.5367 0 1485600 -1969.5367 -1969.5367 -1.851056 -5.5035808 -0.99524719 0.9456601 -1969.5367 0 1485700 -1969.5367 -1969.5367 -0.052400398 -0.033077158 -0.052311653 -0.071812384 -1969.5367 0 1485800 -1969.5367 -1969.5367 -5.7645055e-06 -1.4281203e-05 1.8532078e-05 -2.1544392e-05 -1969.5367 0 1485879 -1969.5367 -1969.5367 1.7299769e-07 -1.1689765e-07 -4.7223143e-08 6.8311387e-07 -1969.5367 0 Loop time of 1.86929 on 1 procs for 651 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 = -1969.45729956 -1969.53670014 -1969.53670014 Force two-norm initial, final = 14.8064 8.37047e-10 Force max component initial, final = 13.911 5.93048e-10 Final line search alpha, max atom move = 1 5.93048e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2548 | 1.2548 | 1.2548 | 0.0 | 67.13 Neigh | 0.35315 | 0.35315 | 0.35315 | 0.0 | 18.89 Comm | 0.087581 | 0.087581 | 0.087581 | 0.0 | 4.69 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.04 Other | | 0.1726 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1485879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485879 -1970.3561 -1970.3561 -4816.4118 1810.2254 -2175.4092 -14084.052 -1970.3561 0 1485900 -1970.4106 -1970.4106 1869.0063 2273.0307 581.31894 2752.6694 -1970.4106 0 1486000 -1970.4165 -1970.4165 -179.7559 -128.67295 -361.30638 -49.288364 -1970.4165 0 1486100 -1970.4166 -1970.4166 -22.716154 -14.843801 0.50329106 -53.807954 -1970.4166 0 1486200 -1970.4166 -1970.4166 1.5009566 -0.45932723 3.5462983 1.4158987 -1970.4166 0 1486300 -1970.4166 -1970.4166 0.22986043 0.11098419 0.31994687 0.25865024 -1970.4166 0 1486400 -1970.4166 -1970.4166 0.057388746 0.054545985 0.053322722 0.064297529 -1970.4166 0 1486500 -1970.4166 -1970.4166 -0.00059347684 0.00085543057 -0.0042306037 0.0015947426 -1970.4166 0 1486543 -1970.4166 -1970.4166 -0.00024354552 0.00015498407 -6.4852571e-05 -0.00082076806 -1970.4166 0 Loop time of 1.89663 on 1 procs for 664 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.35606918 -1970.416568 -1970.416568 Force two-norm initial, final = 13.0486 8.7045e-07 Force max component initial, final = 12.2218 7.12289e-07 Final line search alpha, max atom move = 1 7.12289e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 71.85 Neigh | 0.31099 | 0.31099 | 0.31099 | 0.0 | 16.40 Comm | 0.071458 | 0.071458 | 0.071458 | 0.0 | 3.77 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.04 Other | | 0.1505 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1486543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486543 -1970.9717 -1970.9717 -3171.9233 1672.7624 -1887.7582 -9300.774 -1970.9717 0 1486600 -1970.9975 -1970.9975 -314.04613 -514.77177 65.941338 -493.30797 -1970.9975 0 1486700 -1970.9984 -1970.9984 -87.320321 -340.23673 -62.832132 141.1079 -1970.9984 0 1486800 -1970.9985 -1970.9985 27.87413 22.376834 8.2907647 52.954791 -1970.9985 0 1486900 -1970.9985 -1970.9985 2.3870967 2.8871982 3.6865686 0.5875234 -1970.9985 0 1487000 -1970.9985 -1970.9985 -1.4813652 -5.1759351 4.4485194 -3.7166798 -1970.9985 0 1487100 -1970.9985 -1970.9985 0.81038229 0.73596396 3.0667797 -1.3715968 -1970.9985 0 1487200 -1970.9985 -1970.9985 0.076585745 0.36271884 -0.58696449 0.45400288 -1970.9985 0 1487300 -1970.9985 -1970.9985 0.031377464 -0.0045333846 -0.032682116 0.13134789 -1970.9985 0 1487400 -1970.9985 -1970.9985 0.013275534 0.013247468 0.025933816 0.00064531885 -1970.9985 0 1487500 -1970.9985 -1970.9985 0.0061251354 0.026670336 -0.016160289 0.0078653593 -1970.9985 0 1487600 -1970.9985 -1970.9985 0.0046869628 0.0048110571 0.0045994513 0.0046503801 -1970.9985 0 1487696 -1970.9985 -1970.9985 -5.6512308e-06 -3.7908144e-06 -5.5557189e-06 -7.6071592e-06 -1970.9985 0 Loop time of 2.97207 on 1 procs for 1153 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 = -1970.9717306 -1970.99845908 -1970.99845908 Force two-norm initial, final = 8.75627 9.02675e-09 Force max component initial, final = 8.06838 6.59953e-09 Final line search alpha, max atom move = 1 6.59953e-09 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1729 | 2.1729 | 2.1729 | 0.0 | 73.11 Neigh | 0.34209 | 0.34209 | 0.34209 | 0.0 | 11.51 Comm | 0.12565 | 0.12565 | 0.12565 | 0.0 | 4.23 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.05 Other | | 0.3296 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 256 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 : 1487696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487696 -1971.1257 -1971.1257 -638.59875 1413.8521 -1229.7505 -2099.8978 -1971.1257 0 1487700 -1971.1265 -1971.1265 1356.4439 2749.235 838.79007 481.30647 -1971.1265 0 1487800 -1971.1272 -1971.1272 13.107213 22.791747 -8.7457029 25.275596 -1971.1272 0 1487900 -1971.1272 -1971.1272 0.45774096 5.8345561 -2.1746425 -2.2866908 -1971.1272 0 1488000 -1971.1272 -1971.1272 -0.19373323 -2.2085454 0.99300003 0.63434573 -1971.1272 0 1488100 -1971.1272 -1971.1272 -0.0065044292 0.021497041 -0.001435713 -0.039574616 -1971.1272 0 1488200 -1971.1272 -1971.1272 -5.1152841e-05 -0.0043437805 0.00073400558 0.0034563163 -1971.1272 0 1488300 -1971.1272 -1971.1272 2.1219412e-07 1.8263061e-07 8.8186095e-06 -8.3646578e-06 -1971.1272 0 1488353 -1971.1272 -1971.1272 -1.8622852e-06 -1.6909304e-06 -2.8852814e-06 -1.0106437e-06 -1971.1272 0 Loop time of 1.6245 on 1 procs for 657 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 = -1971.12573244 -1971.12719562 -1971.12719562 Force two-norm initial, final = 2.51664 4.48264e-09 Force max component initial, final = 1.82128 2.5025e-09 Final line search alpha, max atom move = 1 2.5025e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 78.41 Neigh | 0.1062 | 0.1062 | 0.1062 | 0.0 | 6.54 Comm | 0.068559 | 0.068559 | 0.068559 | 0.0 | 4.22 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.05 Other | | 0.1751 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488353 -1970.7308 -1970.7308 2257.926 822.06333 -478.33578 6430.0503 -1970.7308 0 1488400 -1970.742 -1970.742 -221.74819 267.33255 -784.08545 -148.49168 -1970.742 0 1488500 -1970.7425 -1970.7425 -34.582352 20.714187 -34.266036 -90.195208 -1970.7425 0 1488600 -1970.7425 -1970.7425 -6.0941733 -29.328658 19.030151 -7.9840125 -1970.7425 0 1488700 -1970.7425 -1970.7425 -1.7242185 0.4811822 -5.7016174 0.047779758 -1970.7425 0 1488800 -1970.7425 -1970.7425 0.1423197 0.36692061 -0.37957964 0.43961814 -1970.7425 0 1488900 -1970.7425 -1970.7425 0.15559769 0.58724523 -0.15288148 0.032429318 -1970.7425 0 1489000 -1970.7425 -1970.7425 -0.089110339 -0.023927752 -0.031628183 -0.21177508 -1970.7425 0 1489100 -1970.7425 -1970.7425 -0.14254771 -0.073060066 -0.19340868 -0.16117438 -1970.7425 0 1489200 -1970.7425 -1970.7425 -7.1424428e-05 -5.6490286e-05 -0.00057328449 0.0004155015 -1970.7425 0 1489223 -1970.7425 -1970.7425 1.6852745e-05 1.8641791e-05 2.4994371e-05 6.9220734e-06 -1970.7425 0 Loop time of 1.95348 on 1 procs for 870 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 = -1970.73084716 -1970.74247343 -1970.74247343 Force two-norm initial, final = 5.92115 4.14683e-08 Force max component initial, final = 5.57669 2.16804e-08 Final line search alpha, max atom move = 1 2.16804e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4825 | 1.4825 | 1.4825 | 0.0 | 75.89 Neigh | 0.17355 | 0.17355 | 0.17355 | 0.0 | 8.88 Comm | 0.073683 | 0.073683 | 0.073683 | 0.0 | 3.77 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.05 Other | | 0.2226 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 140 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 : 1489223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489223 -1969.8646 -1969.8646 5016.4705 240.28631 317.67205 14491.453 -1969.8646 0 1489300 -1969.9199 -1969.9199 448.74389 351.33253 187.84442 807.05471 -1969.9199 0 1489400 -1969.9205 -1969.9205 57.43047 12.209348 -24.941075 185.02314 -1969.9205 0 1489500 -1969.9206 -1969.9206 -12.55896 -8.6787803 0.54989257 -29.547993 -1969.9206 0 1489600 -1969.9206 -1969.9206 1.3813074 -1.0589011 1.9340459 3.2687773 -1969.9206 0 1489658 -1969.9206 -1969.9206 0.19774913 -0.083113118 -0.12117575 0.79753625 -1969.9206 0 Loop time of 1.11089 on 1 procs for 435 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 = -1969.86464823 -1969.92056022 -1969.92056022 Force two-norm initial, final = 13.2148 0.000982007 Force max component initial, final = 12.5699 0.000691739 Final line search alpha, max atom move = 1 0.000691739 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68062 | 0.68062 | 0.68062 | 0.0 | 61.27 Neigh | 0.29227 | 0.29227 | 0.29227 | 0.0 | 26.31 Comm | 0.038466 | 0.038466 | 0.038466 | 0.0 | 3.46 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.05 Other | | 0.09893 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1489658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489658 -1968.7234 -1968.7234 6809.9044 -635.42586 880.6046 20184.534 -1968.7234 0 1489700 -1968.8212 -1968.8212 65.302516 421.08482 268.89029 -494.06756 -1968.8212 0 1489800 -1968.8263 -1968.8263 -25.979273 16.476691 -35.572645 -58.841864 -1968.8263 0 1489900 -1968.8264 -1968.8264 -63.413526 -75.431654 -0.074643628 -114.73428 -1968.8264 0 1490000 -1968.8264 -1968.8264 2.977609 5.2399252 0.56899668 3.1239052 -1968.8264 0 1490100 -1968.8264 -1968.8264 0.48064636 1.1274586 0.28918228 0.025298199 -1968.8264 0 1490200 -1968.8264 -1968.8264 -0.045570672 -0.07463965 -0.062401217 0.00032885246 -1968.8264 0 1490300 -1968.8264 -1968.8264 4.6547336e-05 -0.00034335807 -0.0006712732 0.0011542733 -1968.8264 0 1490400 -1968.8264 -1968.8264 6.829683e-05 7.2674445e-05 6.5480425e-05 6.6735619e-05 -1968.8264 0 1490491 -1968.8264 -1968.8264 1.8911273e-07 1.336249e-06 -3.1129741e-07 -4.5761345e-07 -1968.8264 0 Loop time of 2.5336 on 1 procs for 833 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 = -1968.72344224 -1968.82637113 -1968.82637113 Force two-norm initial, final = 18.4095 1.25885e-09 Force max component initial, final = 17.5132 1.16002e-09 Final line search alpha, max atom move = 1 1.16002e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7658 | 1.7658 | 1.7658 | 0.0 | 69.70 Neigh | 0.45145 | 0.45145 | 0.45145 | 0.0 | 17.82 Comm | 0.09006 | 0.09006 | 0.09006 | 0.0 | 3.55 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.04 Other | | 0.2251 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 212 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490491 -1967.4989 -1967.4989 7694.6138 -966.74642 1195.4968 22855.091 -1967.4989 0 1490500 -1967.5982 -1967.5982 -5386.7826 2999.3014 -15973.056 -3186.593 -1967.5982 0 1490600 -1967.6261 -1967.6261 821.11668 801.63975 1075.4168 586.29346 -1967.6261 0 1490700 -1967.6268 -1967.6268 -11.169657 -6.9270485 28.611513 -55.193436 -1967.6268 0 1490800 -1967.6268 -1967.6268 -9.4325356 2.7850587 -16.694278 -14.388387 -1967.6268 0 1490900 -1967.6268 -1967.6268 -3.2534207 -2.8356584 -6.7919308 -0.132673 -1967.6268 0 1491000 -1967.6268 -1967.6268 -0.54693512 -0.24276218 -1.1975363 -0.20050687 -1967.6268 0 1491100 -1967.6268 -1967.6268 -0.4749912 0.74451978 -1.7134907 -0.4560027 -1967.6268 0 1491200 -1967.6268 -1967.6268 -0.3555793 -0.42195481 -0.081074104 -0.563709 -1967.6268 0 1491300 -1967.6268 -1967.6268 -0.074380748 -0.056303955 -0.11195189 -0.054886394 -1967.6268 0 1491400 -1967.6268 -1967.6268 0.00046284272 -0.0081218557 -0.0073833403 0.016893724 -1967.6268 0 1491500 -1967.6268 -1967.6268 0.00087690848 0.00062093418 0.00080111952 0.0012086717 -1967.6268 0 1491600 -1967.6268 -1967.6268 -5.4077868e-06 -4.291478e-05 -4.7568851e-05 7.426027e-05 -1967.6268 0 1491700 -1967.6268 -1967.6268 4.0418584e-08 3.3278585e-08 9.9059937e-08 -1.108277e-08 -1967.6268 0 1491800 -1967.6268 -1967.6268 -9.5091797e-08 -8.4883359e-08 -8.9889697e-08 -1.1050233e-07 -1967.6268 0 1491826 -1967.6268 -1967.6268 -6.7257002e-10 3.9034795e-08 1.3315265e-08 -5.4367771e-08 -1967.6268 0 Loop time of 2.63141 on 1 procs for 1335 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 = -1967.49893334 -1967.62681349 -1967.62681349 Force two-norm initial, final = 20.8485 7.36792e-11 Force max component initial, final = 19.8382 4.71881e-11 Final line search alpha, max atom move = 1 4.71881e-11 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0243 | 2.0243 | 2.0243 | 0.0 | 76.93 Neigh | 0.24016 | 0.24016 | 0.24016 | 0.0 | 9.13 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 4.35 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.01 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.06 Other | | 0.2507 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1491826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491826 -1966.3183 -1966.3183 7594.6439 -1439.7204 1267.833 22955.819 -1966.3183 0 1491900 -1966.4414 -1966.4414 -184.74804 -118.69148 -58.353975 -377.19867 -1966.4414 0 1492000 -1966.4454 -1966.4454 -62.356527 143.95846 -252.69811 -78.329932 -1966.4454 0 1492100 -1966.4454 -1966.4454 4.8223966 26.303535 -18.352427 6.5160821 -1966.4454 0 1492200 -1966.4454 -1966.4454 -0.48565177 0.027073099 -0.57171627 -0.91231213 -1966.4454 0 1492300 -1966.4454 -1966.4454 -0.028613066 -0.070835526 0.018095721 -0.033099394 -1966.4454 0 1492400 -1966.4454 -1966.4454 -0.036118019 -0.077356583 0.11263213 -0.14362961 -1966.4454 0 1492500 -1966.4454 -1966.4454 -0.0017160783 0.0036905605 -0.00091860743 -0.0079201879 -1966.4454 0 1492600 -1966.4454 -1966.4454 -3.6687544e-07 -4.9511297e-05 5.4869821e-05 -6.4591505e-06 -1966.4454 0 1492667 -1966.4454 -1966.4454 -2.7514118e-07 3.2081375e-07 -1.1961144e-06 4.9877081e-08 -1966.4454 0 Loop time of 2.33388 on 1 procs for 841 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 = -1966.3183085 -1966.44540655 -1966.44540655 Force two-norm initial, final = 20.9555 1.24821e-09 Force max component initial, final = 19.9348 1.03913e-09 Final line search alpha, max atom move = 1 1.03913e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6485 | 1.6485 | 1.6485 | 0.0 | 70.63 Neigh | 0.28119 | 0.28119 | 0.28119 | 0.0 | 12.05 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 6.19 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.04 Other | | 0.2587 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 182 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 : 1492667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492667 -1966.9745 -1966.9745 -3116.776 -676.54553 757.98526 -9431.7676 -1966.9745 0 1492700 -1966.9978 -1966.9978 309.83815 1615.461 -1047.1647 361.21813 -1966.9978 0 1492800 -1967 -1967 -124.55332 -180.68716 -126.78389 -66.18892 -1967 0 1492900 -1967.0001 -1967.0001 -4.9966081 -1.8130445 -3.477857 -9.6989229 -1967.0001 0 1493000 -1967.0001 -1967.0001 -2.2375776 -11.275083 5.5540674 -0.99171694 -1967.0001 0 1493100 -1967.0001 -1967.0001 -0.47074162 0.31262045 0.72212289 -2.4469682 -1967.0001 0 1493200 -1967.0001 -1967.0001 -0.4682785 0.2956691 -0.93721787 -0.76328674 -1967.0001 0 1493300 -1967.0001 -1967.0001 -0.24536066 0.11680123 -0.48956186 -0.36332134 -1967.0001 0 1493400 -1967.0001 -1967.0001 -0.0083325072 0.0020332029 -0.010969433 -0.016061291 -1967.0001 0 1493500 -1967.0001 -1967.0001 -0.00033861313 -0.00031019938 7.5475076e-05 -0.00078111508 -1967.0001 0 1493600 -1967.0001 -1967.0001 -4.8588686e-05 -2.4507907e-05 -5.5753044e-05 -6.5505109e-05 -1967.0001 0 1493700 -1967.0001 -1967.0001 2.4834308e-07 3.424852e-07 2.1192969e-07 1.9061435e-07 -1967.0001 0 1493800 -1967.0001 -1967.0001 9.0891133e-08 6.1993231e-08 2.5197127e-07 -4.1291102e-08 -1967.0001 0 1493830 -1967.0001 -1967.0001 7.4282931e-08 1.4190336e-07 3.4487478e-08 4.6457957e-08 -1967.0001 0 Loop time of 2.79375 on 1 procs for 1163 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 = -1966.97450079 -1967.00007473 -1967.00007473 Force two-norm initial, final = 8.62359 1.36411e-10 Force max component initial, final = 8.19437 1.2326e-10 Final line search alpha, max atom move = 1 1.2326e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1759 | 2.1759 | 2.1759 | 0.0 | 77.88 Neigh | 0.18113 | 0.18113 | 0.18113 | 0.0 | 6.48 Comm | 0.11003 | 0.11003 | 0.11003 | 0.0 | 3.94 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.05 Other | | 0.3249 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1493830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493830 -1965.82 -1965.82 6929.4291 -1815.6639 1556.4048 21047.546 -1965.82 0 1493900 -1965.9241 -1965.9241 277.55788 501.43884 -23.527437 354.76225 -1965.9241 0 1494000 -1965.9267 -1965.9267 -16.307133 -5.8177304 -26.57949 -16.524179 -1965.9267 0 1494100 -1965.9267 -1965.9267 -0.96376625 1.5763751 -0.21901339 -4.2486604 -1965.9267 0 1494200 -1965.9267 -1965.9267 -0.16563238 -0.11816897 -0.0023405041 -0.37638766 -1965.9267 0 1494300 -1965.9267 -1965.9267 0.13064301 -0.32085137 0.74258372 -0.029803311 -1965.9267 0 1494400 -1965.9267 -1965.9267 -0.059133553 -0.065322259 -0.08063655 -0.03144185 -1965.9267 0 1494457 -1965.9267 -1965.9267 -0.001883009 -0.0023636383 -0.0012814794 -0.0020039094 -1965.9267 0 Loop time of 1.46577 on 1 procs for 627 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 = -1965.81995266 -1965.92674316 -1965.92674316 Force two-norm initial, final = 19.2508 3.21835e-06 Force max component initial, final = 18.2822 2.05419e-06 Final line search alpha, max atom move = 1 2.05419e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 69.46 Neigh | 0.26348 | 0.26348 | 0.26348 | 0.0 | 17.98 Comm | 0.054605 | 0.054605 | 0.054605 | 0.0 | 3.73 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.05 Other | | 0.1287 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1494457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494457 -1964.8912 -1964.8912 6088.7229 -1814.5333 1338.9372 18741.765 -1964.8912 0 1494500 -1964.9726 -1964.9726 -1461.3716 -508.83039 -724.91211 -3150.3722 -1964.9726 0 1494600 -1964.9756 -1964.9756 156.17968 533.7493 -42.442916 -22.767353 -1964.9756 0 1494700 -1964.9762 -1964.9762 22.931186 -4.1350974 13.088287 59.840367 -1964.9762 0 1494800 -1964.9762 -1964.9762 8.4660914 40.599241 22.658973 -37.85994 -1964.9762 0 1494900 -1964.9762 -1964.9762 -0.015290056 0.97550761 -1.9100972 0.88871939 -1964.9762 0 1495000 -1964.9762 -1964.9762 -0.0029974449 -0.036942947 0.00093888932 0.027011723 -1964.9762 0 1495100 -1964.9762 -1964.9762 0.0016011728 0.001290183 0.0020100438 0.0015032917 -1964.9762 0 1495150 -1964.9762 -1964.9762 -0.00039613136 0.00066268858 -0.0019546403 0.00010355769 -1964.9762 0 Loop time of 1.81156 on 1 procs for 693 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 = -1964.89115901 -1964.97622329 -1964.97622329 Force two-norm initial, final = 17.1553 1.82798e-06 Force max component initial, final = 16.2865 1.69917e-06 Final line search alpha, max atom move = 1 1.69917e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 64.95 Neigh | 0.39185 | 0.39185 | 0.39185 | 0.0 | 21.63 Comm | 0.066061 | 0.066061 | 0.066061 | 0.0 | 3.65 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.05 Other | | 0.1761 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 267 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495150 -1964.1086 -1964.1086 5244.4185 -1517.1798 1147.1617 16103.274 -1964.1086 0 1495200 -1964.1689 -1964.1689 -191.43203 -731.77456 683.81568 -526.33721 -1964.1689 0 1495300 -1964.1712 -1964.1712 -0.14128921 29.337653 -21.349638 -8.4118825 -1964.1712 0 1495400 -1964.1712 -1964.1712 3.0656654 0.24880707 4.0397066 4.9084825 -1964.1712 0 1495500 -1964.1712 -1964.1712 -6.75333 -9.5737204 0.54727218 -11.233542 -1964.1712 0 1495600 -1964.1712 -1964.1712 -4.5203584 -8.6689047 -1.990167 -2.9020035 -1964.1712 0 1495700 -1964.1712 -1964.1712 -0.91144942 -0.46521412 -1.6840209 -0.58511325 -1964.1712 0 1495800 -1964.1712 -1964.1712 0.60736805 1.5542571 -0.11381001 0.38165705 -1964.1712 0 1495900 -1964.1712 -1964.1712 0.16941526 0.036558229 -0.083804577 0.55549212 -1964.1712 0 1496000 -1964.1712 -1964.1712 -0.0057137495 0.0020917782 -0.0024854306 -0.016747596 -1964.1712 0 1496100 -1964.1712 -1964.1712 -0.00074765709 0.00092586281 -0.0015717452 -0.0015970889 -1964.1712 0 1496200 -1964.1712 -1964.1712 -2.5826498e-05 0.00015702807 5.5876453e-05 -0.00029038402 -1964.1712 0 1496275 -1964.1712 -1964.1712 -9.0776312e-07 9.4718303e-07 -3.948978e-06 2.7850562e-07 -1964.1712 0 Loop time of 2.77281 on 1 procs for 1125 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 = -1964.10857524 -1964.17120561 -1964.17120561 Force two-norm initial, final = 14.7233 3.56106e-09 Force max component initial, final = 13.9993 3.43411e-09 Final line search alpha, max atom move = 1 3.43411e-09 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9944 | 1.9944 | 1.9944 | 0.0 | 71.93 Neigh | 0.41517 | 0.41517 | 0.41517 | 0.0 | 14.97 Comm | 0.097356 | 0.097356 | 0.097356 | 0.0 | 3.51 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.04 Other | | 0.2643 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 242 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 : 1496275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496275 -1963.4786 -1963.4786 4236.8687 -1336.8003 906.38947 13141.017 -1963.4786 0 1496300 -1963.5164 -1963.5164 83.635873 778.70817 427.60052 -955.40107 -1963.5164 0 1496400 -1963.5201 -1963.5201 -65.755208 -148.28166 -39.515644 -9.4683182 -1963.5201 0 1496500 -1963.5203 -1963.5203 -11.643005 -26.553107 16.531502 -24.907411 -1963.5203 0 1496600 -1963.5203 -1963.5203 -4.6052972 -8.1168242 -7.9982708 2.2992036 -1963.5203 0 1496700 -1963.5203 -1963.5203 0.14536974 0.34470249 0.10207463 -0.010667915 -1963.5203 0 1496800 -1963.5203 -1963.5203 -0.052466076 0.10287826 -0.41836615 0.15808966 -1963.5203 0 1496900 -1963.5203 -1963.5203 -0.059950814 0.027564429 -0.11051057 -0.096906304 -1963.5203 0 1497000 -1963.5203 -1963.5203 -0.00050351985 -0.00075075608 -0.0046057339 0.0038459304 -1963.5203 0 1497100 -1963.5203 -1963.5203 5.2528398e-06 9.810289e-06 7.40418e-06 -1.4559495e-06 -1963.5203 0 1497145 -1963.5203 -1963.5203 -3.6656436e-08 -6.8387579e-08 3.3544171e-08 -7.5125898e-08 -1963.5203 0 Loop time of 2.25354 on 1 procs for 870 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 = -1963.47859844 -1963.52029918 -1963.52029918 Force two-norm initial, final = 12.0116 2.47192e-10 Force max component initial, final = 11.4281 6.53331e-11 Final line search alpha, max atom move = 1 6.53331e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7119 | 1.7119 | 1.7119 | 0.0 | 75.96 Neigh | 0.24894 | 0.24894 | 0.24894 | 0.0 | 11.05 Comm | 0.079144 | 0.079144 | 0.079144 | 0.0 | 3.51 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.04 Other | | 0.2123 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1497145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497145 -1963.0004 -1963.0004 3163.2859 -1100.6622 661.3671 9929.1529 -1963.0004 0 1497200 -1963.0239 -1963.0239 -11.480316 291.36031 -258.74305 -67.058215 -1963.0239 0 1497300 -1963.0247 -1963.0247 1.5588258 61.913822 -28.748586 -28.488759 -1963.0247 0 1497400 -1963.0247 -1963.0247 4.5555911 6.2509897 5.3821724 2.0336111 -1963.0247 0 1497500 -1963.0247 -1963.0247 0.71111917 -1.792846 3.0067407 0.91946275 -1963.0247 0 1497600 -1963.0247 -1963.0247 -0.70218076 -1.0166498 -0.19908704 -0.89080543 -1963.0247 0 1497700 -1963.0247 -1963.0247 0.68723422 0.89473998 0.62680003 0.54016265 -1963.0247 0 1497800 -1963.0247 -1963.0247 0.088894155 0.30101402 -0.22045395 0.18612239 -1963.0247 0 1497900 -1963.0247 -1963.0247 0.0065021197 0.11830299 -0.025498106 -0.073298526 -1963.0247 0 1498000 -1963.0247 -1963.0247 -0.00021771862 -0.00014725841 -0.00020992117 -0.00029597626 -1963.0247 0 1498100 -1963.0247 -1963.0247 -2.5617654e-07 -3.5101415e-07 -7.3943981e-07 3.2192434e-07 -1963.0247 0 1498200 -1963.0247 -1963.0247 5.2617687e-08 1.6565647e-07 -5.0027904e-09 -2.8006214e-09 -1963.0247 0 1498204 -1963.0247 -1963.0247 8.834523e-09 9.0305357e-08 3.1503481e-08 -9.5305269e-08 -1963.0247 0 Loop time of 2.18322 on 1 procs for 1059 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 = -1963.00036505 -1963.02469534 -1963.02469534 Force two-norm initial, final = 9.08414 1.18817e-10 Force max component initial, final = 8.63748 8.29067e-11 Final line search alpha, max atom move = 1 8.29067e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6483 | 1.6483 | 1.6483 | 0.0 | 75.50 Neigh | 0.24881 | 0.24881 | 0.24881 | 0.0 | 11.40 Comm | 0.075881 | 0.075881 | 0.075881 | 0.0 | 3.48 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.06 Other | | 0.2088 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 203 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 : 1498204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498204 -1962.671 -1962.671 2125.2558 -877.5366 452.42981 6800.8742 -1962.671 0 1498300 -1962.6825 -1962.6825 -103.53734 -2.94037 47.492955 -355.1646 -1962.6825 0 1498400 -1962.6826 -1962.6826 11.273514 11.75932 -1.7677426 23.828964 -1962.6826 0 1498500 -1962.6826 -1962.6826 -1.0215088 -3.1712797 -1.4096245 1.5163779 -1962.6826 0 1498600 -1962.6826 -1962.6826 -0.037996969 -1.069746 0.40487205 0.55088307 -1962.6826 0 1498700 -1962.6826 -1962.6826 -0.0026012451 0.00048487609 0.00018514535 -0.0084737568 -1962.6826 0 1498800 -1962.6826 -1962.6826 -0.00019837496 -0.00033609183 -0.00012464692 -0.00013438614 -1962.6826 0 1498900 -1962.6826 -1962.6826 3.2919779e-07 1.3442924e-06 -1.5223651e-06 1.1656661e-06 -1962.6826 0 1498930 -1962.6826 -1962.6826 1.8243937e-07 3.0201765e-07 1.2743395e-07 1.1786652e-07 -1962.6826 0 Loop time of 1.61355 on 1 procs for 726 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 = -1962.67097377 -1962.68260144 -1962.68260144 Force two-norm initial, final = 6.23425 3.25603e-10 Force max component initial, final = 5.91749 2.62834e-10 Final line search alpha, max atom move = 1 2.62834e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1549 | 1.1549 | 1.1549 | 0.0 | 71.58 Neigh | 0.24959 | 0.24959 | 0.24959 | 0.0 | 15.47 Comm | 0.056629 | 0.056629 | 0.056629 | 0.0 | 3.51 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.05 Other | | 0.1514 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1498930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498930 -1962.4888 -1962.4888 1277.086 -311.31639 284.71299 3857.8613 -1962.4888 0 1499000 -1962.4924 -1962.4924 -44.114906 -142.8782 202.4089 -191.87542 -1962.4924 0 1499100 -1962.4925 -1962.4925 -4.9824729 3.9717473 -25.65784 6.7386744 -1962.4925 0 1499200 -1962.4925 -1962.4925 -11.534351 -17.87761 -13.186443 -3.5390003 -1962.4925 0 1499300 -1962.4925 -1962.4925 -0.010645157 0.26468535 -0.11034013 -0.18628069 -1962.4925 0 1499400 -1962.4925 -1962.4925 0.064859298 0.10840663 0.012001968 0.074169296 -1962.4925 0 1499463 -1962.4925 -1962.4925 -0.0032572322 0.0051252614 0.016619911 -0.031516869 -1962.4925 0 Loop time of 1.20156 on 1 procs for 533 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 = -1962.48877223 -1962.49246923 -1962.49246923 Force two-norm initial, final = 3.51626 3.86014e-05 Force max component initial, final = 3.35728 2.74275e-05 Final line search alpha, max atom move = 1 2.74275e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88041 | 0.88041 | 0.88041 | 0.0 | 73.27 Neigh | 0.1683 | 0.1683 | 0.1683 | 0.0 | 14.01 Comm | 0.039195 | 0.039195 | 0.039195 | 0.0 | 3.26 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.05 Other | | 0.1129 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59959 ave 59959 max 59959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59959 Ave neighs/atom = 516.888 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 : 1499463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499463 -1962.4516 -1962.4516 201.33598 -155.99489 36.949444 723.0534 -1962.4516 0 1499500 -1962.4517 -1962.4517 6.0602289 -40.322428 18.35239 40.150725 -1962.4517 0 1499600 -1962.4517 -1962.4517 -2.2928635 -1.2837788 -1.5896727 -4.0051391 -1962.4517 0 1499700 -1962.4517 -1962.4517 -0.16064401 0.044823062 -0.6759281 0.149173 -1962.4517 0 1499800 -1962.4517 -1962.4517 -0.012390724 -0.018140299 -0.018139521 -0.00089235125 -1962.4517 0 1499900 -1962.4517 -1962.4517 0.00058914902 0.0027189684 -0.0011812125 0.00022969111 -1962.4517 0 1500000 -1962.4517 -1962.4517 -0.002706377 -0.0015970051 -0.0049466398 -0.0015754862 -1962.4517 0 1500100 -1962.4517 -1962.4517 0.00060815109 0.00040491046 0.0012308588 0.00018868404 -1962.4517 0 1500200 -1962.4517 -1962.4517 -3.5176625e-05 3.091275e-05 -9.4859526e-05 -4.1583098e-05 -1962.4517 0 1500300 -1962.4517 -1962.4517 1.1016785e-08 1.3570883e-07 1.3134297e-07 -2.3400145e-07 -1962.4517 0 1500385 -1962.4517 -1962.4517 2.5043506e-07 2.3591673e-07 6.3033082e-08 4.5235537e-07 -1962.4517 0 Loop time of 1.69802 on 1 procs for 922 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 = -1962.45158623 -1962.45174234 -1962.45174234 Force two-norm initial, final = 0.676436 5.35003e-10 Force max component initial, final = 0.629292 3.93696e-10 Final line search alpha, max atom move = 1 3.93696e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3553 | 1.3553 | 1.3553 | 0.0 | 79.82 Neigh | 0.089532 | 0.089532 | 0.089532 | 0.0 | 5.27 Comm | 0.058341 | 0.058341 | 0.058341 | 0.0 | 3.44 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.07 Other | | 0.1934 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1500385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500385 -1962.5604 -1962.5604 -595.55922 357.86805 -98.984741 -2045.561 -1962.5604 0 1500400 -1962.5614 -1962.5614 467.86009 339.22544 378.79097 685.56384 -1962.5614 0 1500500 -1962.5615 -1962.5615 29.893213 51.90656 -4.3361316 42.109212 -1962.5615 0 1500600 -1962.5616 -1962.5616 -4.1846176 -9.6126716 -0.11384417 -2.827337 -1962.5616 0 1500700 -1962.5616 -1962.5616 -0.40366441 2.0637318 -2.1828763 -1.0918487 -1962.5616 0 1500800 -1962.5616 -1962.5616 -0.7246857 -0.95968103 -0.334789 -0.87958709 -1962.5616 0 1500831 -1962.5616 -1962.5616 0.098716444 -0.061722421 0.11246261 0.24540915 -1962.5616 0 Loop time of 1.14508 on 1 procs for 446 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 = -1962.56042907 -1962.56155082 -1962.56155082 Force two-norm initial, final = 1.88643 0.00033789 Force max component initial, final = 1.78033 0.00021359 Final line search alpha, max atom move = 1 0.00021359 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74269 | 0.74269 | 0.74269 | 0.0 | 64.86 Neigh | 0.25039 | 0.25039 | 0.25039 | 0.0 | 21.87 Comm | 0.055705 | 0.055705 | 0.055705 | 0.0 | 4.86 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.05 Other | | 0.09565 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1500831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500831 -1962.8148 -1962.8148 -1549.7693 587.04485 -328.48971 -4907.8631 -1962.8148 0 1500900 -1962.8211 -1962.8211 209.28583 -226.08332 -95.434278 949.37509 -1962.8211 0 1501000 -1962.8212 -1962.8212 -2.4309388 -15.523089 -13.494485 21.724758 -1962.8212 0 1501100 -1962.8212 -1962.8212 7.1978033 14.995124 13.007276 -6.4089898 -1962.8212 0 1501200 -1962.8212 -1962.8212 4.1769774 13.495748 3.6350179 -4.599834 -1962.8212 0 1501300 -1962.8212 -1962.8212 -0.056745431 -0.26497053 -0.046450708 0.14118494 -1962.8212 0 1501400 -1962.8212 -1962.8212 -0.17179368 -0.34080966 -0.43797676 0.26340537 -1962.8212 0 1501500 -1962.8212 -1962.8212 -0.075242315 0.10761728 -0.14172274 -0.19162149 -1962.8212 0 1501600 -1962.8212 -1962.8212 -0.0099274201 -0.016281712 -0.023503901 0.010003353 -1962.8212 0 1501700 -1962.8212 -1962.8212 -0.0047540759 -0.0017639295 -0.010817516 -0.0016807826 -1962.8212 0 1501800 -1962.8212 -1962.8212 -1.1643988e-05 -3.9199832e-05 -1.2254563e-05 1.652243e-05 -1962.8212 0 1501900 -1962.8212 -1962.8212 3.3509422e-08 -3.27213e-08 -1.3696475e-08 1.4694604e-07 -1962.8212 0 1501986 -1962.8212 -1962.8212 -7.7495327e-08 -1.4648532e-07 1.0643206e-07 -1.9243272e-07 -1962.8212 0 Loop time of 2.29988 on 1 procs for 1155 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 = -1962.81478463 -1962.82123554 -1962.82123554 Force two-norm initial, final = 4.49193 2.71609e-10 Force max component initial, final = 4.27131 1.67474e-10 Final line search alpha, max atom move = 1 1.67474e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7902 | 1.7902 | 1.7902 | 0.0 | 77.84 Neigh | 0.20142 | 0.20142 | 0.20142 | 0.0 | 8.76 Comm | 0.092663 | 0.092663 | 0.092663 | 0.0 | 4.03 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.05 Other | | 0.2141 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 168 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 : 1501986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501986 -1963.2167 -1963.2167 -2446.7097 816.45337 -513.91385 -7642.6687 -1963.2167 0 1502000 -1963.2295 -1963.2295 418.04571 1100.6031 640.15899 -486.62492 -1963.2295 0 1502100 -1963.2326 -1963.2326 71.80735 151.66404 -10.185332 73.94334 -1963.2326 0 1502200 -1963.2326 -1963.2326 -2.5089185 -11.511338 5.6040586 -1.6194767 -1963.2326 0 1502300 -1963.2326 -1963.2326 1.6323003 1.4885028 2.0478397 1.3605586 -1963.2326 0 1502400 -1963.2326 -1963.2326 1.4104109 2.1821631 1.8464489 0.20262059 -1963.2326 0 1502500 -1963.2326 -1963.2326 0.049233441 0.15840582 0.021165702 -0.031871198 -1963.2326 0 1502600 -1963.2326 -1963.2326 0.020640495 -0.067996523 0.081459395 0.048458615 -1963.2326 0 1502628 -1963.2326 -1963.2326 0.0013537513 0.0063021593 -0.0002807056 -0.0019601998 -1963.2326 0 Loop time of 1.77759 on 1 procs for 642 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 = -1963.21667568 -1963.23264306 -1963.23264306 Force two-norm initial, final = 6.98712 8.35178e-06 Force max component initial, final = 6.65061 5.48296e-06 Final line search alpha, max atom move = 1 5.48296e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1976 | 1.1976 | 1.1976 | 0.0 | 67.37 Neigh | 0.35874 | 0.35874 | 0.35874 | 0.0 | 20.18 Comm | 0.077034 | 0.077034 | 0.077034 | 0.0 | 4.33 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.04 Other | | 0.1434 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1502628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502628 -1963.7689 -1963.7689 -3357.8743 1026.3549 -746.21933 -10353.759 -1963.7689 0 1502700 -1963.798 -1963.798 -40.762759 -106.05527 12.04672 -28.279727 -1963.798 0 1502800 -1963.7985 -1963.7985 -118.06097 -140.30449 132.28478 -346.1632 -1963.7985 0 1502900 -1963.7986 -1963.7986 2.3015904 3.8225441 -0.71432499 3.796552 -1963.7986 0 1503000 -1963.7986 -1963.7986 -0.48586865 -1.209067 -0.10448688 -0.14405204 -1963.7986 0 1503100 -1963.7986 -1963.7986 -0.0044801187 -0.0041208429 -0.0065264023 -0.0027931109 -1963.7986 0 1503200 -1963.7986 -1963.7986 0.0001759536 0.00012377383 0.00013185681 0.00027223016 -1963.7986 0 1503245 -1963.7986 -1963.7986 1.3947309e-05 1.3493446e-05 -2.5475333e-05 5.3823814e-05 -1963.7986 0 Loop time of 1.46388 on 1 procs for 617 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 = -1963.76892588 -1963.79855696 -1963.79855696 Force two-norm initial, final = 9.4585 5.4434e-08 Force max component initial, final = 9.00807 4.68285e-08 Final line search alpha, max atom move = 1 4.68285e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 72.17 Neigh | 0.22997 | 0.22997 | 0.22997 | 0.0 | 15.71 Comm | 0.053338 | 0.053338 | 0.053338 | 0.0 | 3.64 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.04 Other | | 0.1233 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1503245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503245 -1964.4731 -1964.4731 -4199.1279 1196.5504 -915.12303 -12878.811 -1964.4731 0 1503300 -1964.5185 -1964.5185 -275.14592 -1646.1871 214.47291 606.27639 -1964.5185 0 1503400 -1964.52 -1964.52 63.984502 109.36849 69.987145 12.597869 -1964.52 0 1503500 -1964.52 -1964.52 -10.050095 -13.120283 -18.559253 1.5292498 -1964.52 0 1503600 -1964.52 -1964.52 -2.8611651 -11.549018 -9.8982196 12.863742 -1964.52 0 1503700 -1964.52 -1964.52 -0.90267945 1.0430975 -0.42141201 -3.3297239 -1964.52 0 1503800 -1964.52 -1964.52 -0.011349064 0.13372126 -0.15177504 -0.015993405 -1964.52 0 1503900 -1964.52 -1964.52 -0.0016957126 -0.013210905 0.0076831755 0.00044059192 -1964.52 0 1504000 -1964.52 -1964.52 0.0001644154 0.00018545041 0.00014815367 0.00015964211 -1964.52 0 1504100 -1964.52 -1964.52 9.6616579e-08 7.2913154e-08 1.6020503e-07 5.6731556e-08 -1964.52 0 1504108 -1964.52 -1964.52 -8.1494e-08 -7.9231872e-08 -1.0126431e-07 -6.398582e-08 -1964.52 0 Loop time of 1.96469 on 1 procs for 863 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 = -1964.4731393 -1964.52000809 -1964.52000809 Force two-norm initial, final = 11.7605 1.34709e-10 Force max component initial, final = 11.202 8.80542e-11 Final line search alpha, max atom move = 1 8.80542e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4967 | 1.4967 | 1.4967 | 0.0 | 76.18 Neigh | 0.2434 | 0.2434 | 0.2434 | 0.0 | 12.39 Comm | 0.074336 | 0.074336 | 0.074336 | 0.0 | 3.78 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.04 Other | | 0.1492 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1504108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504108 -1965.3273 -1965.3273 -4891.6199 1397.364 -1044.8715 -15027.352 -1965.3273 0 1504200 -1965.3923 -1965.3923 -270.84634 673.51088 -829.51117 -656.53874 -1965.3923 0 1504300 -1965.3931 -1965.3931 86.251253 142.45074 117.54601 -1.2429876 -1965.3931 0 1504400 -1965.3931 -1965.3931 -11.107693 -36.812512 19.895635 -16.406203 -1965.3931 0 1504500 -1965.3931 -1965.3931 0.69279438 1.0165407 0.15860406 0.90323836 -1965.3931 0 1504600 -1965.3931 -1965.3931 -3.3216325 -0.54900818 -5.7316898 -3.6841994 -1965.3931 0 1504700 -1965.3931 -1965.3931 -3.0036023 7.8930711 -15.421786 -1.4820921 -1965.3931 0 1504800 -1965.3931 -1965.3931 0.68105187 0.12284034 0.82716796 1.0931473 -1965.3931 0 1504900 -1965.3931 -1965.3931 -0.028703134 0.47560578 -0.26236517 -0.29935001 -1965.3931 0 1505000 -1965.3931 -1965.3931 -0.00042548508 0.010252486 -0.0058153076 -0.0057136334 -1965.3931 0 1505100 -1965.3931 -1965.3931 -0.00058914353 0.0023849438 -0.0018185746 -0.0023337998 -1965.3931 0 1505200 -1965.3931 -1965.3931 2.1850923e-06 3.4127635e-06 1.2566484e-06 1.8858651e-06 -1965.3931 0 1505300 -1965.3931 -1965.3931 -5.223527e-07 -1.159816e-06 1.3953707e-07 -5.4677916e-07 -1965.3931 0 1505400 -1965.3931 -1965.3931 -2.8928923e-09 -4.2943448e-08 -8.6395089e-09 4.2904281e-08 -1965.3931 0 1505500 -1965.3931 -1965.3931 1.3014353e-08 -8.6347875e-10 1.3460742e-08 2.6445798e-08 -1965.3931 0 1505522 -1965.3931 -1965.3931 -3.700418e-08 -8.9208724e-08 -1.5666187e-08 -6.1376281e-09 -1965.3931 0 Loop time of 3.61793 on 1 procs for 1414 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 = -1965.32730053 -1965.39311313 -1965.39311313 Force two-norm initial, final = 13.7346 8.25277e-11 Force max component initial, final = 13.0666 7.75348e-11 Final line search alpha, max atom move = 1 7.75348e-11 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7883 | 2.7883 | 2.7883 | 0.0 | 77.07 Neigh | 0.36475 | 0.36475 | 0.36475 | 0.0 | 10.08 Comm | 0.11383 | 0.11383 | 0.11383 | 0.0 | 3.15 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.04 Other | | 0.3492 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 286 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505522 -1966.3171 -1966.3171 -5543.0423 1455.367 -1187.0828 -16897.411 -1966.3171 0 1505600 -1966.4001 -1966.4001 325.66234 276.58299 299.35397 401.05006 -1966.4001 0 1505700 -1966.4022 -1966.4022 5.9671185 -73.585871 42.833733 48.653494 -1966.4022 0 1505800 -1966.4023 -1966.4023 -5.7921652 -3.0211088 -14.167599 -0.18778736 -1966.4023 0 1505900 -1966.4023 -1966.4023 3.240028 5.1110762 -0.051539763 4.6605474 -1966.4023 0 1506000 -1966.4023 -1966.4023 0.77680832 -0.30245049 1.2442505 1.3886249 -1966.4023 0 1506100 -1966.4023 -1966.4023 -0.068979851 -0.44274735 -0.36653032 0.60233811 -1966.4023 0 1506196 -1966.4023 -1966.4023 -0.0056640605 -0.023060412 -0.013485561 0.019553792 -1966.4023 0 Loop time of 1.89205 on 1 procs for 674 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 = -1966.31713511 -1966.40228111 -1966.40228111 Force two-norm initial, final = 15.4431 3.49119e-05 Force max component initial, final = 14.6871 2.00338e-05 Final line search alpha, max atom move = 1 2.00338e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3669 | 1.3669 | 1.3669 | 0.0 | 72.24 Neigh | 0.28065 | 0.28065 | 0.28065 | 0.0 | 14.83 Comm | 0.05639 | 0.05639 | 0.05639 | 0.0 | 2.98 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.04 Other | | 0.1872 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1506196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506196 -1967.4149 -1967.4149 -6002.2845 1406.423 -1328.04 -18085.237 -1967.4149 0 1506200 -1967.4741 -1967.4741 4720.0047 6970.4562 13795.707 -6606.1489 -1967.4741 0 1506300 -1967.5136 -1967.5136 -133.51322 -546.99327 -121.176 267.6296 -1967.5136 0 1506400 -1967.5148 -1967.5148 86.825759 139.36563 -14.551479 135.66313 -1967.5148 0 1506500 -1967.5149 -1967.5149 -15.159744 -25.020142 31.225802 -51.684892 -1967.5149 0 1506600 -1967.5149 -1967.5149 13.110824 9.5860222 16.023241 13.723208 -1967.5149 0 1506700 -1967.5149 -1967.5149 0.76705609 0.42307527 1.2307027 0.64739029 -1967.5149 0 1506800 -1967.5149 -1967.5149 0.21682752 0.73130275 0.071590854 -0.15241104 -1967.5149 0 1506900 -1967.5149 -1967.5149 0.065764223 0.31152169 -0.17967479 0.065445772 -1967.5149 0 1507000 -1967.5149 -1967.5149 0.00082235441 0.0012198575 0.0021792671 -0.00093206141 -1967.5149 0 1507100 -1967.5149 -1967.5149 5.6423172e-05 6.0793873e-05 7.2567924e-05 3.5907718e-05 -1967.5149 0 1507200 -1967.5149 -1967.5149 5.754998e-07 4.8621691e-07 9.0226101e-07 3.3802148e-07 -1967.5149 0 1507261 -1967.5149 -1967.5149 9.8491781e-08 7.3394751e-08 1.0010414e-07 1.2197645e-07 -1967.5149 0 Loop time of 2.92768 on 1 procs for 1065 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 = -1967.41490826 -1967.51491379 -1967.51491379 Force two-norm initial, final = 16.5346 2.27175e-10 Force max component initial, final = 15.7129 1.05981e-10 Final line search alpha, max atom move = 1 1.05981e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1881 | 2.1881 | 2.1881 | 0.0 | 74.74 Neigh | 0.41384 | 0.41384 | 0.41384 | 0.0 | 14.14 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 3.64 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.04 Other | | 0.2176 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 262 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 : 1507261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507261 -1968.5599 -1968.5599 -6045.3583 1300.2771 -1223.8273 -18212.525 -1968.5599 0 1507300 -1968.6561 -1968.6561 40.999401 246.09378 384.43453 -507.53011 -1968.6561 0 1507400 -1968.6633 -1968.6633 11.675229 15.427381 -1.3874554 20.985762 -1968.6633 0 1507500 -1968.6635 -1968.6635 -7.3763501 -0.43796553 -3.3070424 -18.384042 -1968.6635 0 1507600 -1968.6635 -1968.6635 -4.0097838 24.60353 -33.505628 -3.1272533 -1968.6635 0 1507700 -1968.6635 -1968.6635 0.728434 0.41636088 1.4275273 0.34141377 -1968.6635 0 1507800 -1968.6635 -1968.6635 0.058067383 0.071113733 -0.30751548 0.4106039 -1968.6635 0 1507900 -1968.6635 -1968.6635 -0.039613423 0.0020410227 -0.055340478 -0.065540814 -1968.6635 0 1508000 -1968.6635 -1968.6635 -0.0016599683 0.010130527 -0.0012620374 -0.013848394 -1968.6635 0 1508100 -1968.6635 -1968.6635 -7.4645064e-07 -1.2369773e-06 1.0486827e-06 -2.0510572e-06 -1968.6635 0 1508189 -1968.6635 -1968.6635 2.5267974e-08 2.2268026e-08 2.2116056e-08 3.1419839e-08 -1968.6635 0 Loop time of 2.87655 on 1 procs for 928 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 = -1968.55987227 -1968.66349279 -1968.66349279 Force two-norm initial, final = 16.6507 6.05624e-11 Force max component initial, final = 15.8164 2.72878e-11 Final line search alpha, max atom move = 1 2.72878e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1031 | 2.1031 | 2.1031 | 0.0 | 73.11 Neigh | 0.46395 | 0.46395 | 0.46395 | 0.0 | 16.13 Comm | 0.098552 | 0.098552 | 0.098552 | 0.0 | 3.43 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.04 Other | | 0.2098 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 220 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 : 1508189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508189 -1969.6466 -1969.6466 -5633.4952 1018.4064 -1143.4133 -16775.479 -1969.6466 0 1508200 -1969.717 -1969.717 -240.73477 792.26783 -4549.7759 3035.3037 -1969.717 0 1508300 -1969.7348 -1969.7348 427.98155 686.91996 298.68939 298.33529 -1969.7348 0 1508400 -1969.7351 -1969.7351 3.0424281 0.52261739 6.7402787 1.8643881 -1969.7351 0 1508500 -1969.7351 -1969.7351 -1.9016196 12.071466 -3.3873478 -14.388977 -1969.7351 0 1508600 -1969.7351 -1969.7351 -0.084806708 -0.099702885 -0.26073072 0.10601348 -1969.7351 0 1508700 -1969.7351 -1969.7351 0.37340553 1.0431441 0.62046818 -0.54339575 -1969.7351 0 1508800 -1969.7351 -1969.7351 1.4401268 1.9063267 0.54528227 1.8687715 -1969.7351 0 1508900 -1969.7351 -1969.7351 -0.41437881 -0.59700056 -0.46643215 -0.17970371 -1969.7351 0 1509000 -1969.7351 -1969.7351 0.022895086 -0.026170114 -0.10546717 0.20032254 -1969.7351 0 1509100 -1969.7351 -1969.7351 -0.10939912 -0.026085853 0.35352768 -0.6556392 -1969.7351 0 1509200 -1969.7351 -1969.7351 0.0010076985 -0.029621133 0.21123452 -0.17859029 -1969.7351 0 1509300 -1969.7351 -1969.7351 -0.038447283 0.057723216 0.11733354 -0.2903986 -1969.7351 0 1509400 -1969.7351 -1969.7351 -0.010685007 -0.0082754391 -0.0092743431 -0.01450524 -1969.7351 0 1509500 -1969.7351 -1969.7351 -0.00010378693 -0.00027782825 -4.1075229e-05 7.5427007e-06 -1969.7351 0 1509600 -1969.7351 -1969.7351 -6.4584315e-06 -3.7195369e-06 -8.3956499e-06 -7.2601076e-06 -1969.7351 0 1509662 -1969.7351 -1969.7351 -3.5581767e-08 3.0056463e-08 -1.1036347e-07 -2.643829e-08 -1969.7351 0 Loop time of 2.97907 on 1 procs for 1473 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 = -1969.64660861 -1969.73511443 -1969.73511443 Force two-norm initial, final = 15.3379 2.8217e-10 Force max component initial, final = 14.562 9.577e-11 Final line search alpha, max atom move = 1 9.577e-11 Iterations, force evaluations = 1473 2946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.342 | 2.342 | 2.342 | 0.0 | 78.62 Neigh | 0.23285 | 0.23285 | 0.23285 | 0.0 | 7.82 Comm | 0.09053 | 0.09053 | 0.09053 | 0.0 | 3.04 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.05 Other | | 0.3118 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1509662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509662 -1970.5167 -1970.5167 -4534.0964 459.40202 -829.55173 -13232.14 -1970.5167 0 1509700 -1970.5673 -1970.5673 -179.81941 -194.11785 -322.29225 -23.048114 -1970.5673 0 1509800 -1970.5706 -1970.5706 66.532768 15.130459 42.049995 142.41785 -1970.5706 0 1509900 -1970.5707 -1970.5707 6.1475976 2.9993686 10.115696 5.3277281 -1970.5707 0 1510000 -1970.5707 -1970.5707 -2.0067577 -2.3411532 -2.8771496 -0.80197041 -1970.5707 0 1510100 -1970.5707 -1970.5707 0.77788389 0.43955125 1.1306125 0.76348791 -1970.5707 0 1510200 -1970.5707 -1970.5707 -0.0025619473 0.21315273 -0.073476912 -0.14736166 -1970.5707 0 1510300 -1970.5707 -1970.5707 0.011371954 0.012313648 0.032416966 -0.01061475 -1970.5707 0 1510400 -1970.5707 -1970.5707 -0.023686959 -0.010377496 -0.020374529 -0.040308853 -1970.5707 0 1510407 -1970.5707 -1970.5707 -5.0065806e-05 0.00017399182 -0.00014442252 -0.00017976671 -1970.5707 0 Loop time of 2.49034 on 1 procs for 745 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.51674408 -1970.57067444 -1970.57067444 Force two-norm initial, final = 12.0771 3.27774e-06 Force max component initial, final = 11.4817 6.88638e-07 Final line search alpha, max atom move = 1 6.88638e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7442 | 1.7442 | 1.7442 | 0.0 | 70.04 Neigh | 0.37689 | 0.37689 | 0.37689 | 0.0 | 15.13 Comm | 0.13725 | 0.13725 | 0.13725 | 0.0 | 5.51 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.04 Other | | 0.2308 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1510407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510407 -1970.9852 -1970.9852 -2367.4902 -23.427789 -211.35962 -6867.683 -1970.9852 0 1510500 -1970.9994 -1970.9994 -375.28924 -467.89779 -421.04225 -236.92767 -1970.9994 0 1510600 -1970.9995 -1970.9995 -68.036063 -105.37665 17.695899 -116.42744 -1970.9995 0 1510700 -1970.9995 -1970.9995 -1.7498617 -4.5324835 5.9500814 -6.6671829 -1970.9995 0 1510800 -1970.9995 -1970.9995 0.1938553 -0.029498902 0.25385637 0.35720842 -1970.9995 0 1510900 -1970.9995 -1970.9995 0.016160035 -0.0013448051 -0.0023027249 0.052127635 -1970.9995 0 1511000 -1970.9995 -1970.9995 -0.077486257 -0.24118788 -0.084951664 0.093680774 -1970.9995 0 1511100 -1970.9995 -1970.9995 -0.024616533 -0.02819898 -0.00028797365 -0.045362644 -1970.9995 0 1511200 -1970.9995 -1970.9995 0.065590746 0.072407346 0.056681244 0.067683649 -1970.9995 0 1511300 -1970.9995 -1970.9995 -4.1457172e-06 0.0018550317 -0.0028361421 0.00096867323 -1970.9995 0 1511400 -1970.9995 -1970.9995 -0.00039864065 -0.00034301996 -0.0004258424 -0.0004270596 -1970.9995 0 1511500 -1970.9995 -1970.9995 4.2694725e-06 1.4539791e-06 3.7534278e-06 7.6010107e-06 -1970.9995 0 1511588 -1970.9995 -1970.9995 2.5857527e-08 4.071453e-08 -2.0021177e-08 5.6879229e-08 -1970.9995 0 Loop time of 2.37702 on 1 procs for 1181 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.98519582 -1970.99952196 -1970.99952196 Force two-norm initial, final = 6.26437 7.26328e-11 Force max component initial, final = 5.9574 4.9342e-11 Final line search alpha, max atom move = 1 4.9342e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8343 | 1.8343 | 1.8343 | 0.0 | 77.17 Neigh | 0.23678 | 0.23678 | 0.23678 | 0.0 | 9.96 Comm | 0.072772 | 0.072772 | 0.072772 | 0.0 | 3.06 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.05 Other | | 0.2317 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1511588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511588 -1970.9213 -1970.9213 458.137 -543.11028 593.65229 1323.869 -1970.9213 0 1511600 -1970.9217 -1970.9217 214.77643 5.6870313 179.19941 459.44285 -1970.9217 0 1511700 -1970.9218 -1970.9218 7.5219486 40.959814 -21.297629 2.9036615 -1970.9218 0 1511800 -1970.9218 -1970.9218 1.0369523 0.82765596 1.4223443 0.86085657 -1970.9218 0 1511900 -1970.9218 -1970.9218 1.4391167 0.55304369 0.4420243 3.3222821 -1970.9218 0 1512000 -1970.9218 -1970.9218 -0.071774497 -0.048307475 -0.042333011 -0.124683 -1970.9218 0 1512084 -1970.9218 -1970.9218 -0.0012975437 0.019962193 -0.0064636088 -0.017391215 -1970.9218 0 Loop time of 1.07457 on 1 procs for 496 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 = -1970.92127696 -1970.92178954 -1970.92178954 Force two-norm initial, final = 1.39243 2.37671e-05 Force max component initial, final = 1.14822 1.73148e-05 Final line search alpha, max atom move = 1 1.73148e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75331 | 0.75331 | 0.75331 | 0.0 | 70.10 Neigh | 0.16012 | 0.16012 | 0.16012 | 0.0 | 14.90 Comm | 0.035415 | 0.035415 | 0.035415 | 0.0 | 3.30 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.05 Other | | 0.1251 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1512084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512084 -1970.3434 -1970.3434 3152.0776 -1333.233 1332.1898 9457.276 -1970.3434 0 1512100 -1970.3649 -1970.3649 1051.1751 2983.727 -1330.2511 1500.0496 -1970.3649 0 1512200 -1970.3684 -1970.3684 70.024042 131.91102 17.319311 60.841796 -1970.3684 0 1512300 -1970.3685 -1970.3685 6.6196813 7.4422772 21.799748 -9.3829811 -1970.3685 0 1512400 -1970.3685 -1970.3685 -10.366175 -46.791542 2.104123 13.588896 -1970.3685 0 1512500 -1970.3685 -1970.3685 0.13656432 -1.4105043 2.2361819 -0.41598458 -1970.3685 0 1512600 -1970.3685 -1970.3685 -0.24477314 -0.50952033 0.59409291 -0.818892 -1970.3685 0 1512700 -1970.3685 -1970.3685 -0.69152215 -1.0242002 -0.0035546422 -1.0468116 -1970.3685 0 1512800 -1970.3685 -1970.3685 -0.39622192 0.21258212 -0.31312361 -1.0881243 -1970.3685 0 1512900 -1970.3685 -1970.3685 -0.085909543 -0.076836336 -0.11647492 -0.064417377 -1970.3685 0 1513000 -1970.3685 -1970.3685 -0.026967775 -0.044448524 -0.027144229 -0.0093105733 -1970.3685 0 1513035 -1970.3685 -1970.3685 -0.019621398 -0.013496418 -0.010944615 -0.034423161 -1970.3685 0 Loop time of 2.2594 on 1 procs for 951 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 = -1970.34342766 -1970.36847845 -1970.36847845 Force two-norm initial, final = 8.78372 3.92138e-05 Force max component initial, final = 8.20276 2.98553e-05 Final line search alpha, max atom move = 1 2.98553e-05 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6388 | 1.6388 | 1.6388 | 0.0 | 72.53 Neigh | 0.34721 | 0.34721 | 0.34721 | 0.0 | 15.37 Comm | 0.086942 | 0.086942 | 0.086942 | 0.0 | 3.85 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.04 Other | | 0.1852 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1513035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513035 -1969.4169 -1969.4169 5421.4905 -1660.212 1885.5782 16039.105 -1969.4169 0 1513100 -1969.4818 -1969.4818 -375.11739 -194.88475 -514.30706 -416.16036 -1969.4818 0 1513200 -1969.4835 -1969.4835 -3.5224051 52.660674 -90.378975 27.151085 -1969.4835 0 1513300 -1969.4836 -1969.4836 7.9516442 16.536331 4.8728311 2.4457707 -1969.4836 0 1513400 -1969.4836 -1969.4836 -0.27192565 4.40862 -7.4254375 2.2010405 -1969.4836 0 1513500 -1969.4836 -1969.4836 0.01681494 -0.34705643 -2.5250245 2.9225257 -1969.4836 0 1513600 -1969.4836 -1969.4836 -0.20747685 -0.15710502 -0.24706624 -0.21825929 -1969.4836 0 1513700 -1969.4836 -1969.4836 0.012379514 -0.040556356 0.33857808 -0.26088318 -1969.4836 0 1513800 -1969.4836 -1969.4836 0.0085351524 0.016716587 0.025914475 -0.017025605 -1969.4836 0 1513900 -1969.4836 -1969.4836 3.5452022e-06 4.9392372e-06 -3.0603232e-08 5.7269727e-06 -1969.4836 0 1513971 -1969.4836 -1969.4836 -1.7838484e-06 -3.63027e-08 -3.419822e-06 -1.8954204e-06 -1969.4836 0 Loop time of 1.69109 on 1 procs for 936 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 = -1969.41685867 -1969.4835544 -1969.4835544 Force two-norm initial, final = 14.7695 3.4124e-09 Force max component initial, final = 13.9141 2.96745e-09 Final line search alpha, max atom move = 1 2.96745e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2912 | 1.2912 | 1.2912 | 0.0 | 76.36 Neigh | 0.16153 | 0.16153 | 0.16153 | 0.0 | 9.55 Comm | 0.059923 | 0.059923 | 0.059923 | 0.0 | 3.54 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.06 Other | | 0.1772 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1513971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513971 -1968.3418 -1968.3418 6595.5186 -1834.3239 2161.9316 19458.948 -1968.3418 0 1514000 -1968.43 -1968.43 -33.297311 -1335.4724 125.57259 1110.0079 -1968.43 0 1514100 -1968.437 -1968.437 -429.06597 -343.85141 -1027.5953 84.248742 -1968.437 0 1514200 -1968.4371 -1968.4371 5.8144598 6.6650337 6.6257132 4.1526325 -1968.4371 0 1514300 -1968.4372 -1968.4372 9.5368764 8.9950004 10.610524 9.0051044 -1968.4372 0 1514400 -1968.4372 -1968.4372 1.4039236 2.0462912 1.1461122 1.0193674 -1968.4372 0 1514500 -1968.4372 -1968.4372 -0.2483044 -0.2373581 -0.086119684 -0.42143541 -1968.4372 0 1514600 -1968.4372 -1968.4372 -0.0093604854 0.042078781 -0.13384584 0.063685599 -1968.4372 0 1514700 -1968.4372 -1968.4372 -0.1131741 -0.033705777 -0.19372 -0.11209653 -1968.4372 0 1514800 -1968.4372 -1968.4372 -0.00073348817 -0.00064054983 -0.00098076909 -0.00057914557 -1968.4372 0 1514900 -1968.4372 -1968.4372 2.1537473e-08 3.2561117e-08 2.657544e-07 -2.337031e-07 -1968.4372 0 1514931 -1968.4372 -1968.4372 5.5743728e-09 -6.8817547e-07 3.508512e-07 3.5404739e-07 -1968.4372 0 Loop time of 1.93074 on 1 procs for 960 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 = -1968.34177387 -1968.43716107 -1968.43716107 Force two-norm initial, final = 17.8906 8.31299e-10 Force max component initial, final = 16.8862 5.97508e-10 Final line search alpha, max atom move = 1 5.97508e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4247 | 1.4247 | 1.4247 | 0.0 | 73.79 Neigh | 0.23966 | 0.23966 | 0.23966 | 0.0 | 12.41 Comm | 0.094786 | 0.094786 | 0.094786 | 0.0 | 4.91 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.05 Other | | 0.1704 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 208 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 : 1514931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514931 -1967.2666 -1967.2666 6668.2079 -2224.2227 2082.1148 20146.732 -1967.2666 0 1515000 -1967.3654 -1967.3654 -138.62545 -190.76575 -138.14461 -86.965988 -1967.3654 0 1515100 -1967.3678 -1967.3678 -61.295645 -246.90589 -139.50604 202.52499 -1967.3678 0 1515200 -1967.3679 -1967.3679 9.3336738 23.010537 -0.18478628 5.1752706 -1967.3679 0 1515300 -1967.3679 -1967.3679 1.8333829 0.47019887 2.0211964 3.0087534 -1967.3679 0 1515400 -1967.3679 -1967.3679 -0.94067441 -0.83420145 0.25203748 -2.2398593 -1967.3679 0 1515500 -1967.3679 -1967.3679 -0.044522008 -0.016990085 -0.11556715 -0.0010087859 -1967.3679 0 1515600 -1967.3679 -1967.3679 -0.00010249149 -0.0079950681 0.0024620573 0.0052255363 -1967.3679 0 1515700 -1967.3679 -1967.3679 -1.3366081e-06 1.8363527e-06 2.0080633e-05 -2.592681e-05 -1967.3679 0 1515763 -1967.3679 -1967.3679 5.5704504e-08 3.2231115e-08 6.561261e-08 6.9269786e-08 -1967.3679 0 Loop time of 2.39157 on 1 procs for 832 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 = -1967.2666356 -1967.3678565 -1967.3678565 Force two-norm initial, final = 18.5375 1.31419e-10 Force max component initial, final = 17.4899 6.01315e-11 Final line search alpha, max atom move = 1 6.01315e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7534 | 1.7534 | 1.7534 | 0.0 | 73.32 Neigh | 0.31488 | 0.31488 | 0.31488 | 0.0 | 13.17 Comm | 0.10492 | 0.10492 | 0.10492 | 0.0 | 4.39 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.04 Other | | 0.2171 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 182 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 : 1515763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515763 -1966.2764 -1966.2764 6453.4068 -1994.9323 1908.8088 19446.344 -1966.2764 0 1515800 -1966.3625 -1966.3625 -429.71043 659.97042 -1973.8507 24.749039 -1966.3625 0 1515900 -1966.3676 -1966.3676 -13.655861 -34.856952 16.746408 -22.857038 -1966.3676 0 1516000 -1966.3677 -1966.3677 -20.56512 -24.806625 -37.982456 1.0937213 -1966.3677 0 1516100 -1966.3677 -1966.3677 4.277693 4.2364995 5.812486 2.7840934 -1966.3677 0 1516200 -1966.3677 -1966.3677 0.30907914 0.53362887 0.74886009 -0.35525154 -1966.3677 0 1516300 -1966.3677 -1966.3677 -0.038699614 0.10067407 0.17797465 -0.39474756 -1966.3677 0 1516400 -1966.3677 -1966.3677 0.033572386 0.055554988 0.025525351 0.019636819 -1966.3677 0 1516420 -1966.3677 -1966.3677 0.023763973 0.10434661 -0.022883675 -0.010171019 -1966.3677 0 Loop time of 1.86569 on 1 procs for 657 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 = -1966.27644182 -1966.3677174 -1966.3677174 Force two-norm initial, final = 17.8403 9.57525e-05 Force max component initial, final = 16.8888 9.06686e-05 Final line search alpha, max atom move = 1 9.06686e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 70.14 Neigh | 0.3273 | 0.3273 | 0.3273 | 0.0 | 17.54 Comm | 0.089132 | 0.089132 | 0.089132 | 0.0 | 4.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.04 Other | | 0.1398 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 202 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 : 1516420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516420 -1965.4148 -1965.4148 5637.2933 -1883.64 1649.1165 17146.403 -1965.4148 0 1516500 -1965.486 -1965.486 14.413601 -151.81917 -103.16882 298.22879 -1965.486 0 1516600 -1965.4866 -1965.4866 2.1440064 37.002921 -3.4853165 -27.085585 -1965.4866 0 1516700 -1965.4866 -1965.4866 -2.5415985 -1.8460087 -0.26466737 -5.5141195 -1965.4866 0 1516800 -1965.4866 -1965.4866 -0.062133001 0.86313711 -1.6578077 0.60827164 -1965.4866 0 1516839 -1965.4866 -1965.4866 0.15440773 -0.034668619 -0.2309576 0.72884942 -1965.4866 0 Loop time of 0.96606 on 1 procs for 419 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 = -1965.41478059 -1965.48661056 -1965.48661056 Force two-norm initial, final = 15.7421 0.000701338 Force max component initial, final = 14.8974 0.000633234 Final line search alpha, max atom move = 1 0.000633234 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62993 | 0.62993 | 0.62993 | 0.0 | 65.21 Neigh | 0.23146 | 0.23146 | 0.23146 | 0.0 | 23.96 Comm | 0.036994 | 0.036994 | 0.036994 | 0.0 | 3.83 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.05 Other | | 0.06707 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 1516839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516839 -1964.6979 -1964.6979 4736.1218 -1598.6577 1343.8702 14463.153 -1964.6979 0 1516900 -1964.7476 -1964.7476 -912.96886 -884.27259 -924.6481 -929.98588 -1964.7476 0 1517000 -1964.7491 -1964.7491 -82.814364 -101.88453 23.950638 -170.5092 -1964.7491 0 1517100 -1964.7491 -1964.7491 -5.6469153 -2.0505963 -8.7222147 -6.1679349 -1964.7491 0 1517200 -1964.7491 -1964.7491 -3.1721197 -3.4516481 -3.6401149 -2.4245961 -1964.7491 0 1517300 -1964.7491 -1964.7491 0.62448497 -0.62483722 0.76222992 1.7360622 -1964.7491 0 1517400 -1964.7491 -1964.7491 -1.0658829 -0.78634942 -1.3085952 -1.102704 -1964.7491 0 1517500 -1964.7491 -1964.7491 0.88040952 0.062733224 0.8168249 1.7616704 -1964.7491 0 1517600 -1964.7491 -1964.7491 1.1477163 1.0652147 0.33933174 2.0386023 -1964.7491 0 1517700 -1964.7491 -1964.7491 0.16046837 0.13802034 0.33554593 0.0078388497 -1964.7491 0 1517800 -1964.7491 -1964.7491 -0.15876227 -0.12741268 -0.24779934 -0.10107478 -1964.7491 0 1517900 -1964.7491 -1964.7491 0.040037846 0.10346032 -0.017836764 0.034489979 -1964.7491 0 1517982 -1964.7491 -1964.7491 -0.0007495824 8.0856249e-06 -0.0012534327 -0.0010034002 -1964.7491 0 Loop time of 2.7698 on 1 procs for 1143 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 = -1964.6978804 -1964.74911651 -1964.74911651 Force two-norm initial, final = 13.2682 4.16795e-06 Force max component initial, final = 12.5707 1.08974e-06 Final line search alpha, max atom move = 1 1.08974e-06 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1044 | 2.1044 | 2.1044 | 0.0 | 75.98 Neigh | 0.28071 | 0.28071 | 0.28071 | 0.0 | 10.13 Comm | 0.13933 | 0.13933 | 0.13933 | 0.0 | 5.03 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.04 Other | | 0.2438 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1517982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517982 -1964.1325 -1964.1325 3742.3235 -1291.561 1056.3248 11462.206 -1964.1325 0 1518000 -1964.1609 -1964.1609 261.81771 -177.92785 1089.4746 -126.09367 -1964.1609 0 1518100 -1964.165 -1964.165 0.63794907 23.576786 -3.2453326 -18.417606 -1964.165 0 1518200 -1964.1651 -1964.1651 19.349192 33.649076 7.1904442 17.208054 -1964.1651 0 1518300 -1964.1651 -1964.1651 -12.260195 43.352202 -39.838326 -40.294463 -1964.1651 0 1518400 -1964.1651 -1964.1651 0.063769729 -2.1331576 1.5399892 0.78447755 -1964.1651 0 1518500 -1964.1651 -1964.1651 -0.83020011 0.68159061 -0.16176627 -3.0104247 -1964.1651 0 1518600 -1964.1651 -1964.1651 0.10717725 0.080441095 0.25477561 -0.013684962 -1964.1651 0 1518700 -1964.1651 -1964.1651 0.18355921 0.35836523 0.17252245 0.01978995 -1964.1651 0 1518800 -1964.1651 -1964.1651 0.004405257 0.004207476 0.0065573543 0.0024509406 -1964.1651 0 1518900 -1964.1651 -1964.1651 0.0018929796 -0.00068908657 0.0079364209 -0.0015683955 -1964.1651 0 1518969 -1964.1651 -1964.1651 -0.00069881865 -0.0002068596 -0.00046673636 -0.00142286 -1964.1651 0 Loop time of 2.89757 on 1 procs for 987 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 = -1964.13252133 -1964.16507139 -1964.16507139 Force two-norm initial, final = 10.514 2.56273e-06 Force max component initial, final = 9.96558 1.23707e-06 Final line search alpha, max atom move = 1 1.23707e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1537 | 2.1537 | 2.1537 | 0.0 | 74.33 Neigh | 0.43595 | 0.43595 | 0.43595 | 0.0 | 15.05 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 3.62 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.04 Other | | 0.2017 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 239 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 : 1518969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518969 -1963.7193 -1963.7193 2713.582 -1061.1616 755.06591 8446.8417 -1963.7193 0 1519000 -1963.7357 -1963.7357 762.89748 1234.4448 120.4896 933.75805 -1963.7357 0 1519100 -1963.7369 -1963.7369 -193.65354 -12.647661 -687.00767 118.6947 -1963.7369 0 1519200 -1963.7369 -1963.7369 0.68758771 -4.5638995 6.9629595 -0.33629689 -1963.7369 0 1519300 -1963.737 -1963.737 0.58953272 0.9111523 0.52473731 0.33270856 -1963.737 0 1519400 -1963.737 -1963.737 -0.026117893 -0.015416618 0.0068992627 -0.069836323 -1963.737 0 1519500 -1963.737 -1963.737 -0.0004911043 0.0010636937 0.00068149213 -0.0032184987 -1963.737 0 1519600 -1963.737 -1963.737 0.00020868682 5.3696979e-05 0.00092072712 -0.00034836363 -1963.737 0 1519700 -1963.737 -1963.737 -1.651312e-05 -1.6511678e-05 -1.5883945e-05 -1.7143736e-05 -1963.737 0 1519771 -1963.737 -1963.737 8.6922433e-08 8.9043575e-08 8.4083169e-08 8.7640555e-08 -1963.737 0 Loop time of 2.1344 on 1 procs for 802 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 = -1963.71930566 -1963.7369501 -1963.7369501 Force two-norm initial, final = 7.75036 1.72344e-10 Force max component initial, final = 7.34585 7.7454e-11 Final line search alpha, max atom move = 1 7.7454e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5545 | 1.5545 | 1.5545 | 0.0 | 72.83 Neigh | 0.28249 | 0.28249 | 0.28249 | 0.0 | 13.23 Comm | 0.063735 | 0.063735 | 0.063735 | 0.0 | 2.99 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.2327 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 141 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 : 1519771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519771 -1963.4579 -1963.4579 1749.0576 -642.28886 510.43742 5379.0241 -1963.4579 0 1519800 -1963.4645 -1963.4645 291.46525 1281.6877 -316.93944 -90.352515 -1963.4645 0 1519900 -1963.4652 -1963.4652 -17.077042 -44.391423 6.1903055 -13.030008 -1963.4652 0 1520000 -1963.4652 -1963.4652 -3.9662262 -5.9347369 -1.72569 -4.2382517 -1963.4652 0 1520100 -1963.4652 -1963.4652 -3.9850851 -6.9813893 -1.5281814 -3.4456847 -1963.4652 0 1520200 -1963.4652 -1963.4652 -0.686222 -0.38029504 -0.4809731 -1.1973979 -1963.4652 0 1520256 -1963.4652 -1963.4652 -0.021709115 0.1092187 -0.14421287 -0.030133174 -1963.4652 0 Loop time of 1.68369 on 1 procs for 485 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 = -1963.45794562 -1963.46516806 -1963.46516806 Force two-norm initial, final = 4.93134 0.00019137 Force max component initial, final = 4.6788 0.000125454 Final line search alpha, max atom move = 1 0.000125454 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 67.51 Neigh | 0.38584 | 0.38584 | 0.38584 | 0.0 | 22.92 Comm | 0.051327 | 0.051327 | 0.051327 | 0.0 | 3.05 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.03 Other | | 0.1092 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 157 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 : 1520256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520256 -1963.3462 -1963.3462 808.4707 -151.97475 249.33938 2328.0475 -1963.3462 0 1520300 -1963.3475 -1963.3475 202.30464 568.68702 -373.52916 411.75608 -1963.3475 0 1520400 -1963.3476 -1963.3476 -2.8352808 -8.2357086 3.3462312 -3.616365 -1963.3476 0 1520500 -1963.3476 -1963.3476 -0.65353238 -0.4220001 -0.89006522 -0.64853182 -1963.3476 0 1520600 -1963.3476 -1963.3476 0.69975915 1.2044024 -0.9088929 1.8037679 -1963.3476 0 1520700 -1963.3476 -1963.3476 -0.054434424 0.0097565035 -0.051640397 -0.12141938 -1963.3476 0 1520800 -1963.3476 -1963.3476 -0.011334099 -0.03256105 -0.0072496327 0.0058083864 -1963.3476 0 1520900 -1963.3476 -1963.3476 -0.017637211 -0.0061420972 -0.070185072 0.023415535 -1963.3476 0 1521000 -1963.3476 -1963.3476 0.020574808 -0.0068960211 0.033563146 0.035057299 -1963.3476 0 1521100 -1963.3476 -1963.3476 1.0755676e-05 2.0340861e-05 1.2433934e-05 -5.0776613e-07 -1963.3476 0 1521200 -1963.3476 -1963.3476 -2.562786e-08 -1.8123492e-07 1.4325837e-07 -3.8907035e-08 -1963.3476 0 1521206 -1963.3476 -1963.3476 -1.4942223e-08 1.790971e-08 -3.0448181e-08 -3.2288196e-08 -1963.3476 0 Loop time of 1.95476 on 1 procs for 950 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 = -1963.34622982 -1963.34760537 -1963.34760537 Force two-norm initial, final = 2.12656 6.99564e-11 Force max component initial, final = 2.02524 2.80886e-11 Final line search alpha, max atom move = 1 2.80886e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5205 | 1.5205 | 1.5205 | 0.0 | 77.78 Neigh | 0.13847 | 0.13847 | 0.13847 | 0.0 | 7.08 Comm | 0.080072 | 0.080072 | 0.080072 | 0.0 | 4.10 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.06 Other | | 0.2144 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521206 -1963.3839 -1963.3839 -273.26044 13.871787 -78.383831 -755.26927 -1963.3839 0 1521300 -1963.384 -1963.384 0.41183674 0.95959121 -4.4335024 4.7094214 -1963.384 0 1521400 -1963.384 -1963.384 0.15156435 0.5849209 -0.25675889 0.12653103 -1963.384 0 1521500 -1963.384 -1963.384 -0.56397613 -0.55477244 -0.7904344 -0.34672155 -1963.384 0 1521600 -1963.384 -1963.384 -0.0021956992 -0.0020829635 -0.0019783417 -0.0025257925 -1963.384 0 1521636 -1963.384 -1963.384 -0.0007460809 -0.0011714831 -0.00093799009 -0.00012876951 -1963.384 0 Loop time of 1.49399 on 1 procs for 430 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 = -1963.38391387 -1963.38404318 -1963.38404318 Force two-norm initial, final = 0.683804 1.38148e-06 Force max component initial, final = 0.657071 1.01915e-06 Final line search alpha, max atom move = 1 1.01915e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1836 | 1.1836 | 1.1836 | 0.0 | 79.23 Neigh | 0.16198 | 0.16198 | 0.16198 | 0.0 | 10.84 Comm | 0.03676 | 0.03676 | 0.03676 | 0.0 | 2.46 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.04 Other | | 0.111 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521636 -1963.571 -1963.571 -1109.5552 505.41596 -310.5501 -3523.5315 -1963.571 0 1521700 -1963.5743 -1963.5743 36.303057 80.828436 -35.962876 64.043612 -1963.5743 0 1521800 -1963.5743 -1963.5743 -5.8476979 -41.888146 22.504324 1.840728 -1963.5743 0 1521900 -1963.5744 -1963.5744 -14.308884 -18.950518 -14.835545 -9.1405883 -1963.5744 0 1522000 -1963.5744 -1963.5744 0.23120025 -0.27444675 0.31455641 0.65349109 -1963.5744 0 1522100 -1963.5744 -1963.5744 0.28726256 0.41777423 0.078520775 0.36549267 -1963.5744 0 1522200 -1963.5744 -1963.5744 0.11793545 0.29688908 -0.046306921 0.1032242 -1963.5744 0 1522300 -1963.5744 -1963.5744 0.11692993 0.31281933 0.049134607 -0.01116414 -1963.5744 0 1522400 -1963.5744 -1963.5744 -0.0038336928 -0.078505586 -0.014122042 0.081126549 -1963.5744 0 1522500 -1963.5744 -1963.5744 -1.9673381e-05 0.00081988575 -0.001009055 0.00013014907 -1963.5744 0 1522600 -1963.5744 -1963.5744 6.1144001e-06 2.5983089e-05 -9.3996072e-06 1.7597189e-06 -1963.5744 0 1522683 -1963.5744 -1963.5744 -6.6552558e-08 -8.6412974e-08 -5.6288802e-08 -5.6955897e-08 -1963.5744 0 Loop time of 2.38246 on 1 procs for 1047 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 = -1963.57101598 -1963.57435207 -1963.57435207 Force two-norm initial, final = 3.24117 1.64398e-10 Force max component initial, final = 3.06535 7.51692e-11 Final line search alpha, max atom move = 1 7.51692e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9203 | 1.9203 | 1.9203 | 0.0 | 80.60 Neigh | 0.16059 | 0.16059 | 0.16059 | 0.0 | 6.74 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 4.74 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.05 Other | | 0.1872 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1522683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522683 -1963.9086 -1963.9086 -2085.9324 770.46375 -620.53963 -6407.7212 -1963.9086 0 1522700 -1963.9179 -1963.9179 -257.60166 179.09049 108.79126 -1060.6867 -1963.9179 0 1522800 -1963.9196 -1963.9196 76.271779 73.943702 33.184636 121.687 -1963.9196 0 1522900 -1963.9196 -1963.9196 -19.980976 -28.562213 -28.894669 -2.4860451 -1963.9196 0 1523000 -1963.9196 -1963.9196 -0.90387855 -1.8352365 -4.6580313 3.7816321 -1963.9196 0 1523100 -1963.9196 -1963.9196 0.058131918 -0.10971418 -0.01005947 0.2941694 -1963.9196 0 1523200 -1963.9196 -1963.9196 -0.058050605 -0.040960731 -0.054420832 -0.078770253 -1963.9196 0 1523300 -1963.9196 -1963.9196 -0.0023799988 -0.0064419814 -0.0026837442 0.0019857293 -1963.9196 0 1523400 -1963.9196 -1963.9196 -0.001159528 -0.0010205816 -0.0013120915 -0.0011459108 -1963.9196 0 1523500 -1963.9196 -1963.9196 1.9398801e-06 -3.0051109e-06 -5.2412754e-06 1.4066027e-05 -1963.9196 0 1523600 -1963.9196 -1963.9196 5.8927067e-07 2.5474887e-07 2.4176702e-07 1.2712961e-06 -1963.9196 0 1523608 -1963.9196 -1963.9196 -2.6916868e-07 -2.8296342e-07 -4.0150741e-07 -1.2303521e-07 -1963.9196 0 Loop time of 1.79442 on 1 procs for 925 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 = -1963.90859183 -1963.91960171 -1963.91960171 Force two-norm initial, final = 5.87559 4.61264e-10 Force max component initial, final = 5.57403 3.49219e-10 Final line search alpha, max atom move = 1 3.49219e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3312 | 1.3312 | 1.3312 | 0.0 | 74.19 Neigh | 0.24744 | 0.24744 | 0.24744 | 0.0 | 13.79 Comm | 0.062987 | 0.062987 | 0.062987 | 0.0 | 3.51 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.06 Other | | 0.1515 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 186 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 : 1523608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523608 -1964.3976 -1964.3976 -2959.6405 1033.4342 -816.27453 -9096.0812 -1964.3976 0 1523700 -1964.4202 -1964.4202 -55.372694 -1.8098621 -170.14734 5.8391168 -1964.4202 0 1523800 -1964.4204 -1964.4204 -20.80996 1.4016798 -21.117321 -42.714239 -1964.4204 0 1523900 -1964.4204 -1964.4204 -1.2857814 -4.6301585 0.32378145 0.4490328 -1964.4204 0 1524000 -1964.4204 -1964.4204 0.22861653 1.8957269 0.66955215 -1.8794295 -1964.4204 0 1524100 -1964.4204 -1964.4204 -0.1749859 -0.21783776 -0.10449865 -0.2026213 -1964.4204 0 1524200 -1964.4204 -1964.4204 0.0093742022 0.058083426 0.029201096 -0.059161915 -1964.4204 0 1524300 -1964.4204 -1964.4204 0.025205623 0.022728267 0.022559123 0.03032948 -1964.4204 0 1524400 -1964.4204 -1964.4204 -3.4292221e-05 -0.00038421652 -0.00015862484 0.0004399647 -1964.4204 0 1524500 -1964.4204 -1964.4204 -6.1377953e-07 -3.1377625e-07 -7.2096689e-07 -8.0659545e-07 -1964.4204 0 1524600 -1964.4204 -1964.4204 1.7297345e-08 2.5394983e-08 2.599726e-08 4.9979302e-10 -1964.4204 0 1524700 -1964.4204 -1964.4204 -5.598381e-08 5.3881923e-09 -8.5879088e-08 -8.7460535e-08 -1964.4204 0 1524773 -1964.4204 -1964.4204 9.8373191e-08 3.9668386e-08 1.1558489e-07 1.398663e-07 -1964.4204 0 Loop time of 2.09911 on 1 procs for 1165 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 = -1964.39759506 -1964.42038467 -1964.42038467 Force two-norm initial, final = 8.33299 1.62804e-10 Force max component initial, final = 7.91137 1.2165e-10 Final line search alpha, max atom move = 1 1.2165e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6256 | 1.6256 | 1.6256 | 0.0 | 77.44 Neigh | 0.19116 | 0.19116 | 0.19116 | 0.0 | 9.11 Comm | 0.068652 | 0.068652 | 0.068652 | 0.0 | 3.27 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.05 Other | | 0.2123 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1524773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524773 -1965.0389 -1965.0389 -3795.6004 1221.0492 -1056.5147 -11551.336 -1965.0389 0 1524800 -1965.0723 -1965.0723 763.00737 422.35198 157.45177 1709.2184 -1965.0723 0 1524900 -1965.0765 -1965.0765 -24.947485 -41.604212 26.176591 -59.414835 -1965.0765 0 1525000 -1965.0767 -1965.0767 7.3153 11.692191 0.21150592 10.042203 -1965.0767 0 1525100 -1965.0767 -1965.0767 -1.5836449 -15.508184 1.7841298 8.9731197 -1965.0767 0 1525200 -1965.0767 -1965.0767 -2.9755851 10.815587 -8.133523 -11.60882 -1965.0767 0 1525300 -1965.0767 -1965.0767 4.249673 -0.51005264 3.7470293 9.5120424 -1965.0767 0 1525400 -1965.0767 -1965.0767 0.91309248 1.5891926 -1.2821365 2.4322213 -1965.0767 0 1525500 -1965.0767 -1965.0767 0.00015430716 -0.0033079788 0.016023926 -0.012253026 -1965.0767 0 1525600 -1965.0767 -1965.0767 -0.10232165 -0.058566575 -0.24947963 0.0010812638 -1965.0767 0 1525607 -1965.0767 -1965.0767 0.041294119 0.045687795 0.048146965 0.030047597 -1965.0767 0 Loop time of 1.73808 on 1 procs for 834 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 = -1965.03888038 -1965.07670343 -1965.07670343 Force two-norm initial, final = 10.5843 8.44853e-05 Force max component initial, final = 10.0446 4.18558e-05 Final line search alpha, max atom move = 1 4.18558e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 73.63 Neigh | 0.25884 | 0.25884 | 0.25884 | 0.0 | 14.89 Comm | 0.061258 | 0.061258 | 0.061258 | 0.0 | 3.52 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.05 Other | | 0.1372 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 234 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 : 1525607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525607 -1965.8281 -1965.8281 -4509.8509 1510.1327 -1259.8302 -13779.855 -1965.8281 0 1525700 -1965.8833 -1965.8833 76.303647 173.73733 -58.192508 113.36612 -1965.8833 0 1525800 -1965.8835 -1965.8835 -12.101578 -11.440542 -3.7375614 -21.126629 -1965.8835 0 1525900 -1965.8835 -1965.8835 14.922299 58.961404 -34.714429 20.519921 -1965.8835 0 1526000 -1965.8835 -1965.8835 0.59010043 1.9733435 3.077301 -3.2803432 -1965.8835 0 1526100 -1965.8835 -1965.8835 0.016135951 0.040221901 0.00047622752 0.0077097242 -1965.8835 0 1526200 -1965.8835 -1965.8835 0.020385707 0.00070492466 0.085140544 -0.02468835 -1965.8835 0 1526300 -1965.8835 -1965.8835 -5.8412346e-05 -0.00017096495 3.9735631e-06 -8.2456542e-06 -1965.8835 0 1526400 -1965.8835 -1965.8835 -1.3590015e-09 1.0331948e-08 3.7928461e-08 -5.2337414e-08 -1965.8835 0 1526409 -1965.8835 -1965.8835 -6.9675935e-08 -1.298829e-07 -4.2925808e-08 -3.62191e-08 -1965.8835 0 Loop time of 1.64224 on 1 procs for 802 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 = -1965.82814287 -1965.88354387 -1965.88354387 Force two-norm initial, final = 12.639 1.62743e-10 Force max component initial, final = 11.979 1.12863e-10 Final line search alpha, max atom move = 1 1.12863e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1825 | 1.1825 | 1.1825 | 0.0 | 72.01 Neigh | 0.2306 | 0.2306 | 0.2306 | 0.0 | 14.04 Comm | 0.061374 | 0.061374 | 0.061374 | 0.0 | 3.74 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.06 Other | | 0.1665 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 1526409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526409 -1966.7514 -1966.7514 -5124.3419 1673.8718 -1433.0598 -15613.838 -1966.7514 0 1526500 -1966.8228 -1966.8228 -104.65514 -183.30033 -236.87899 106.21391 -1966.8228 0 1526600 -1966.8242 -1966.8242 1.5254736 -0.19314626 16.651613 -11.882046 -1966.8242 0 1526700 -1966.8242 -1966.8242 -0.090578419 -0.69726915 -1.2324994 1.6580333 -1966.8242 0 1526800 -1966.8242 -1966.8242 -5.6099336 4.0667547 -22.320275 1.4237192 -1966.8242 0 1526900 -1966.8242 -1966.8242 -0.013932369 0.01885619 -0.069786631 0.009133335 -1966.8242 0 1527000 -1966.8242 -1966.8242 -0.032074921 -0.0081418437 -0.060020038 -0.028062882 -1966.8242 0 1527097 -1966.8242 -1966.8242 0.054648757 0.034408961 0.045237992 0.084299317 -1966.8242 0 Loop time of 2.14433 on 1 procs for 688 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 = -1966.75135999 -1966.82420068 -1966.82420068 Force two-norm initial, final = 14.3275 9.47274e-05 Force max component initial, final = 13.5686 7.32594e-05 Final line search alpha, max atom move = 1 7.32594e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4946 | 1.4946 | 1.4946 | 0.0 | 69.70 Neigh | 0.37727 | 0.37727 | 0.37727 | 0.0 | 17.59 Comm | 0.062461 | 0.062461 | 0.062461 | 0.0 | 2.91 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.03 Other | | 0.2092 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 209 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 : 1527097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527097 -1967.7775 -1967.7775 -5661.8812 1707.1504 -1609.5165 -17083.278 -1967.7775 0 1527100 -1967.792 -1967.792 1329.3485 -13574.353 -1706.1188 19268.517 -1967.792 0 1527200 -1967.8639 -1967.8639 104.91656 860.18104 -1232.2591 686.82771 -1967.8639 0 1527300 -1967.8647 -1967.8647 -49.056428 -2.1665405 -120.51222 -24.490528 -1967.8647 0 1527400 -1967.8647 -1967.8647 -5.7764245 -2.2254933 -8.3268892 -6.776891 -1967.8647 0 1527500 -1967.8647 -1967.8647 9.4847898 19.173015 -0.29343176 9.5747862 -1967.8647 0 1527600 -1967.8647 -1967.8647 0.43825972 0.2321079 1.1454374 -0.062766139 -1967.8647 0 1527700 -1967.8647 -1967.8647 0.10899197 0.11316936 0.12186866 0.091937874 -1967.8647 0 1527800 -1967.8647 -1967.8647 0.014468731 -0.01321706 0.010294005 0.046329249 -1967.8647 0 1527900 -1967.8647 -1967.8647 -0.00013594757 -0.00011659184 -0.00023249214 -5.8758725e-05 -1967.8647 0 1527989 -1967.8647 -1967.8647 -7.2684882e-08 2.5281132e-07 -1.8194881e-07 -2.8891716e-07 -1967.8647 0 Loop time of 1.80721 on 1 procs for 892 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 = -1967.77747457 -1967.86467123 -1967.86467123 Force two-norm initial, final = 15.6583 7.42784e-10 Force max component initial, final = 14.8399 2.50988e-10 Final line search alpha, max atom move = 1 2.50988e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3385 | 1.3385 | 1.3385 | 0.0 | 74.06 Neigh | 0.2412 | 0.2412 | 0.2412 | 0.0 | 13.35 Comm | 0.074342 | 0.074342 | 0.074342 | 0.0 | 4.11 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.05 Other | | 0.152 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1527989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527989 -1968.8468 -1968.8468 -5781.231 1640.6463 -1804.8184 -17179.521 -1968.8468 0 1528000 -1968.9189 -1968.9189 -670.48189 534.0695 20.909369 -2566.4245 -1968.9189 0 1528100 -1968.9365 -1968.9365 103.00961 646.35503 -1565.6777 1228.3516 -1968.9365 0 1528200 -1968.9373 -1968.9373 -24.93713 -27.343596 -14.912236 -32.555557 -1968.9373 0 1528300 -1968.9373 -1968.9373 -1.8131182 1.2006202 -4.5500839 -2.0898909 -1968.9373 0 1528400 -1968.9373 -1968.9373 -0.50465953 0.16104729 0.56288131 -2.2379072 -1968.9373 0 1528500 -1968.9373 -1968.9373 -0.11196993 -0.22525396 -0.076310673 -0.034345143 -1968.9373 0 Loop time of 1.02536 on 1 procs for 511 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.84680724 -1968.93734123 -1968.93734123 Force two-norm initial, final = 15.7717 0.000214497 Force max component initial, final = 14.9173 0.000195486 Final line search alpha, max atom move = 1 0.000195486 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66583 | 0.66583 | 0.66583 | 0.0 | 64.94 Neigh | 0.23972 | 0.23972 | 0.23972 | 0.0 | 23.38 Comm | 0.040376 | 0.040376 | 0.040376 | 0.0 | 3.94 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.0788 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1528500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528500 -1969.8526 -1969.8526 -5291.7904 1538.5078 -1770.5071 -15643.372 -1969.8526 0 1528600 -1969.9278 -1969.9278 285.90113 688.66116 -1345.4844 1514.5267 -1969.9278 0 1528700 -1969.9288 -1969.9288 10.197266 15.260126 5.252573 10.079098 -1969.9288 0 1528800 -1969.9289 -1969.9289 10.436544 -0.33646785 21.112623 10.533476 -1969.9289 0 1528900 -1969.9289 -1969.9289 2.4498088 4.6769195 -0.93285063 3.6053577 -1969.9289 0 1529000 -1969.9289 -1969.9289 0.70264065 0.7652986 0.61429188 0.72833147 -1969.9289 0 1529100 -1969.9289 -1969.9289 -2.6637318 -2.8774982 -0.37660803 -4.7370892 -1969.9289 0 1529200 -1969.9289 -1969.9289 0.14726512 0.33659526 0.10886687 -0.0036667859 -1969.9289 0 1529300 -1969.9289 -1969.9289 0.014407182 -0.055667483 0.012961283 0.085927746 -1969.9289 0 1529400 -1969.9289 -1969.9289 0.014981689 -0.0092736761 0.0075177386 0.046701006 -1969.9289 0 1529500 -1969.9289 -1969.9289 0.020758123 0.004580246 0.0044662953 0.053227827 -1969.9289 0 1529600 -1969.9289 -1969.9289 0.00014239834 0.00042691597 0.00046514427 -0.00046486522 -1969.9289 0 1529700 -1969.9289 -1969.9289 -4.0780271e-06 -5.3037772e-06 -3.0905751e-06 -3.8397289e-06 -1969.9289 0 1529727 -1969.9289 -1969.9289 -4.229037e-07 -3.6393902e-07 -4.1255355e-07 -4.9221853e-07 -1969.9289 0 Loop time of 2.39495 on 1 procs for 1227 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 = -1969.85260373 -1969.92887485 -1969.92887485 Force two-norm initial, final = 14.3909 9.38349e-10 Force max component initial, final = 13.5779 4.27258e-10 Final line search alpha, max atom move = 1 4.27258e-10 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7688 | 1.7688 | 1.7688 | 0.0 | 73.85 Neigh | 0.32908 | 0.32908 | 0.32908 | 0.0 | 13.74 Comm | 0.082508 | 0.082508 | 0.082508 | 0.0 | 3.45 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.05 Other | | 0.2129 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1529727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529727 -1970.6377 -1970.6377 -4018.6965 1282.3542 -1495.1501 -11843.294 -1970.6377 0 1529800 -1970.6805 -1970.6805 -821.41973 -1004.971 -943.11024 -516.17794 -1970.6805 0 1529900 -1970.6815 -1970.6815 -2.6805416 20.844077 77.689627 -106.57533 -1970.6815 0 1530000 -1970.6816 -1970.6816 -8.9672446 13.664642 -5.4192595 -35.147116 -1970.6816 0 1530100 -1970.6816 -1970.6816 1.3755863 0.79096787 9.9121085 -6.5763174 -1970.6816 0 1530200 -1970.6816 -1970.6816 0.07936207 0.35559557 -1.2370399 1.1195305 -1970.6816 0 1530300 -1970.6816 -1970.6816 -0.19043779 0.048817674 -0.56259127 -0.05753979 -1970.6816 0 1530400 -1970.6816 -1970.6816 -0.17649803 -0.25934142 -0.15466543 -0.11548724 -1970.6816 0 1530500 -1970.6816 -1970.6816 -0.00025635183 -0.00038288551 -0.0010751958 0.00068902578 -1970.6816 0 1530600 -1970.6816 -1970.6816 -1.0913041e-05 9.5041238e-05 -7.3673469e-05 -5.4106893e-05 -1970.6816 0 1530682 -1970.6816 -1970.6816 5.2020418e-08 -2.284805e-08 1.1077465e-07 6.8134652e-08 -1970.6816 0 Loop time of 2.19997 on 1 procs for 955 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 = -1970.63770266 -1970.68156272 -1970.68156272 Force two-norm initial, final = 10.9327 2.48797e-10 Force max component initial, final = 10.2758 9.60948e-11 Final line search alpha, max atom move = 1 9.60948e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.611 | 1.611 | 1.611 | 0.0 | 73.23 Neigh | 0.3153 | 0.3153 | 0.3153 | 0.0 | 14.33 Comm | 0.086904 | 0.086904 | 0.086904 | 0.0 | 3.95 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.05 Other | | 0.1854 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 243 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 : 1530682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530682 -1971.017 -1971.017 -1891.2596 868.08136 -947.16671 -5594.6935 -1971.017 0 1530700 -1971.0253 -1971.0253 -54.758255 495.4225 -269.20816 -390.4891 -1971.0253 0 1530800 -1971.0265 -1971.0265 19.166742 168.23605 3.8270386 -114.56286 -1971.0265 0 1530900 -1971.0266 -1971.0266 -0.068810892 -1.6483139 -1.3641272 2.8060084 -1971.0266 0 1531000 -1971.0266 -1971.0266 -0.13796498 -0.36964765 0.32545153 -0.36969882 -1971.0266 0 1531100 -1971.0266 -1971.0266 -0.0095970237 -0.015818061 0.016261729 -0.029234739 -1971.0266 0 1531200 -1971.0266 -1971.0266 -0.0057329265 -0.0021940612 -0.0032188405 -0.011785878 -1971.0266 0 1531300 -1971.0266 -1971.0266 -0.045321735 -0.014699989 -0.072419793 -0.048845422 -1971.0266 0 1531400 -1971.0266 -1971.0266 -8.724614e-05 0.0062056704 -0.0063925452 -7.4863589e-05 -1971.0266 0 1531500 -1971.0266 -1971.0266 -2.3008383e-05 -9.1119214e-06 -3.688404e-05 -2.3029187e-05 -1971.0266 0 1531509 -1971.0266 -1971.0266 6.7342222e-08 -3.8785681e-07 -1.2032096e-06 1.7930931e-06 -1971.0266 0 Loop time of 2.96307 on 1 procs for 827 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 = -1971.01704015 -1971.02655244 -1971.02655244 Force two-norm initial, final = 5.22164 2.38578e-09 Force max component initial, final = 4.85294 1.55541e-09 Final line search alpha, max atom move = 1 1.55541e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.185 | 2.185 | 2.185 | 0.0 | 73.74 Neigh | 0.30996 | 0.30996 | 0.30996 | 0.0 | 10.46 Comm | 0.16688 | 0.16688 | 0.16688 | 0.0 | 5.63 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.03 Other | | 0.3001 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 148 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 : 1531509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531509 -1970.8619 -1970.8619 934.84784 349.81696 -206.47832 2661.2049 -1970.8619 0 1531600 -1970.8639 -1970.8639 20.77761 21.405768 -2.4177047 43.344767 -1970.8639 0 1531700 -1970.8639 -1970.8639 -2.94465 0.46807521 -11.402467 2.1004419 -1970.8639 0 1531800 -1970.8639 -1970.8639 -2.6031541 -5.5936323 -1.815181 -0.40064897 -1970.8639 0 1531900 -1970.8639 -1970.8639 -0.088758871 -0.42426281 -0.32288293 0.48086913 -1970.8639 0 1532000 -1970.8639 -1970.8639 -0.071103951 0.15150704 -0.21164057 -0.15317833 -1970.8639 0 1532100 -1970.8639 -1970.8639 0.014531942 -0.13749106 0.062584069 0.11850281 -1970.8639 0 1532200 -1970.8639 -1970.8639 0.0045723487 0.04247304 -0.01032941 -0.018426584 -1970.8639 0 1532300 -1970.8639 -1970.8639 -5.1254181e-06 -1.2086088e-05 8.3758209e-06 -1.1665987e-05 -1970.8639 0 1532320 -1970.8639 -1970.8639 -6.3575996e-06 -2.4176907e-05 2.4523322e-06 2.6517764e-06 -1970.8639 0 Loop time of 1.54853 on 1 procs for 811 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 = -1970.86189949 -1970.86392771 -1970.86392771 Force two-norm initial, final = 2.45148 3.22003e-08 Force max component initial, final = 2.3081 2.09703e-08 Final line search alpha, max atom move = 1 2.09703e-08 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.165 | 1.165 | 1.165 | 0.0 | 75.23 Neigh | 0.17328 | 0.17328 | 0.17328 | 0.0 | 11.19 Comm | 0.070397 | 0.070397 | 0.070397 | 0.0 | 4.55 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.05 Other | | 0.1388 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 132 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 : 1532320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532320 -1970.1935 -1970.1935 3825.784 -181.49168 596.61788 11062.226 -1970.1935 0 1532400 -1970.2261 -1970.2261 1034.4466 132.33942 1113.5312 1857.4693 -1970.2261 0 1532500 -1970.2268 -1970.2268 -2.0401381 16.666271 -11.73043 -11.056256 -1970.2268 0 1532600 -1970.2268 -1970.2268 1.6997466 1.838241 2.8430755 0.41792325 -1970.2268 0 1532700 -1970.2268 -1970.2268 3.9816833 -9.8882393 39.566273 -17.732984 -1970.2268 0 1532800 -1970.2268 -1970.2268 -0.072537587 -0.17256231 -0.0036990724 -0.041351384 -1970.2268 0 1532900 -1970.2268 -1970.2268 0.0018079719 0.09195628 -0.020076941 -0.066455423 -1970.2268 0 1533000 -1970.2268 -1970.2268 -0.0014246198 -0.00036760298 -0.0020134065 -0.0018928498 -1970.2268 0 1533100 -1970.2268 -1970.2268 -4.1699091e-08 1.0762844e-07 2.3624732e-07 -4.6897303e-07 -1970.2268 0 1533200 -1970.2268 -1970.2268 5.6364739e-09 3.6962511e-08 2.2389855e-08 -4.2442944e-08 -1970.2268 0 1533202 -1970.2268 -1970.2268 -6.3223088e-08 -8.413978e-08 -1.1496081e-07 9.4313222e-09 -1970.2268 0 Loop time of 1.6496 on 1 procs for 882 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 = -1970.1934755 -1970.22679849 -1970.22679849 Force two-norm initial, final = 10.099 1.36095e-10 Force max component initial, final = 9.59497 9.97319e-11 Final line search alpha, max atom move = 1 9.97319e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 74.12 Neigh | 0.22576 | 0.22576 | 0.22576 | 0.0 | 13.69 Comm | 0.060995 | 0.060995 | 0.060995 | 0.0 | 3.70 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.06 Other | | 0.139 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 208 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 : 1533202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533202 -1969.1794 -1969.1794 5947.7107 -939.8399 1199.9159 17583.056 -1969.1794 0 1533300 -1969.2587 -1969.2587 -24.291291 -22.335781 -72.260795 21.722704 -1969.2587 0 1533400 -1969.259 -1969.259 -6.3783255 4.7013653 -18.330071 -5.5062706 -1969.259 0 1533500 -1969.259 -1969.259 -8.4158942 -20.004409 -1.7402337 -3.5030393 -1969.259 0 1533600 -1969.259 -1969.259 9.194909 21.969498 3.320886 2.2943425 -1969.259 0 1533700 -1969.259 -1969.259 0.037124967 -0.19732205 0.099627168 0.20906978 -1969.259 0 1533800 -1969.259 -1969.259 -0.009905158 0.047697021 -0.079780212 0.0023677162 -1969.259 0 1533900 -1969.259 -1969.259 -0.0030295942 -0.0050762377 -0.0017898574 -0.0022226875 -1969.259 0 1534000 -1969.259 -1969.259 1.7715288e-05 4.214412e-05 3.4550905e-07 1.0656234e-05 -1969.259 0 1534047 -1969.259 -1969.259 2.2960925e-07 2.6400138e-07 1.2431922e-07 3.0050716e-07 -1969.259 0 Loop time of 2.01611 on 1 procs for 845 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 = -1969.17935425 -1969.25899876 -1969.25899876 Force two-norm initial, final = 16.0724 7.31106e-10 Force max component initial, final = 15.2543 2.60687e-10 Final line search alpha, max atom move = 1 2.60687e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.517 | 1.517 | 1.517 | 0.0 | 75.24 Neigh | 0.25234 | 0.25234 | 0.25234 | 0.0 | 12.52 Comm | 0.062798 | 0.062798 | 0.062798 | 0.0 | 3.11 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.05 Other | | 0.1828 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1534047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534047 -1968.0222 -1968.0222 7120.6107 -1261.5194 1507.2548 21116.097 -1968.0222 0 1534100 -1968.1284 -1968.1284 922.85889 448.25753 626.33127 1693.9879 -1968.1284 0 1534200 -1968.1331 -1968.1331 -29.137609 135.43102 37.295042 -260.13889 -1968.1331 0 1534300 -1968.1332 -1968.1332 -7.2465291 -15.135621 -12.907288 6.3033224 -1968.1332 0 1534400 -1968.1332 -1968.1332 52.287595 62.423054 58.208307 36.231423 -1968.1332 0 1534500 -1968.1332 -1968.1332 1.9411196 7.6758883 -1.1706688 -0.68186065 -1968.1332 0 1534560 -1968.1332 -1968.1332 0.15327596 0.15792443 0.12173261 0.18017083 -1968.1332 0 Loop time of 1.39102 on 1 procs for 513 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.02217544 -1968.13324742 -1968.13324742 Force two-norm initial, final = 19.3044 0.000297301 Force max component initial, final = 18.3258 0.000156352 Final line search alpha, max atom move = 1 0.000156352 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8305 | 0.8305 | 0.8305 | 0.0 | 59.70 Neigh | 0.34158 | 0.34158 | 0.34158 | 0.0 | 24.56 Comm | 0.062185 | 0.062185 | 0.062185 | 0.0 | 4.47 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.05 Other | | 0.156 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 234 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 : 1534560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534560 -1966.8711 -1966.8711 7306.9949 -1631.5787 1596.2606 21956.303 -1966.8711 0 1534600 -1966.9833 -1966.9833 66.639567 188.01956 302.88585 -290.98672 -1966.9833 0 1534700 -1966.9888 -1966.9888 -54.276542 -167.85622 -54.734429 59.761026 -1966.9888 0 1534800 -1966.9889 -1966.9889 -17.148575 -30.236878 -2.2344936 -18.974354 -1966.9889 0 1534900 -1966.9889 -1966.9889 -29.845693 7.9567364 -73.122989 -24.370825 -1966.9889 0 1535000 -1966.9889 -1966.9889 0.95786979 3.5127387 -2.6406746 2.0015453 -1966.9889 0 1535100 -1966.9889 -1966.9889 0.95726603 0.24360344 1.6894152 0.9387795 -1966.9889 0 1535200 -1966.9889 -1966.9889 0.025185792 -0.00053579261 0.061655334 0.014437836 -1966.9889 0 1535300 -1966.9889 -1966.9889 0.0025206806 0.0049530802 0.0048405816 -0.0022316199 -1966.9889 0 1535356 -1966.9889 -1966.9889 -8.7167847e-06 -9.5787321e-06 -9.2100567e-06 -7.3615654e-06 -1966.9889 0 Loop time of 1.96441 on 1 procs for 796 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 = -1966.87111022 -1966.98887446 -1966.98887446 Force two-norm initial, final = 20.0824 1.70404e-08 Force max component initial, final = 19.063 8.32125e-09 Final line search alpha, max atom move = 1 8.32125e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2998 | 1.2998 | 1.2998 | 0.0 | 66.17 Neigh | 0.40452 | 0.40452 | 0.40452 | 0.0 | 20.59 Comm | 0.077654 | 0.077654 | 0.077654 | 0.0 | 3.95 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.05 Other | | 0.1812 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 268 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535356 -1967.5619 -1967.5619 -3383.5148 -709.86792 671.3692 -10112.046 -1967.5619 0 1535400 -1967.5898 -1967.5898 157.66294 334.54045 268.03743 -129.58905 -1967.5898 0 1535500 -1967.5915 -1967.5915 20.574475 18.665906 25.465381 17.592136 -1967.5915 0 1535600 -1967.5915 -1967.5915 2.4275218 -19.157704 -17.869958 44.310227 -1967.5915 0 1535700 -1967.5915 -1967.5915 -13.727105 -7.5594467 -8.9622932 -24.659575 -1967.5915 0 1535800 -1967.5915 -1967.5915 -0.7727137 0.08556872 -1.8097714 -0.59393841 -1967.5915 0 1535900 -1967.5915 -1967.5915 -0.20870807 0.11616464 -0.37833111 -0.36395775 -1967.5915 0 1536000 -1967.5915 -1967.5915 -0.039050063 0.025062025 0.061542062 -0.20375427 -1967.5915 0 1536100 -1967.5915 -1967.5915 0.20884332 0.17111389 0.25358251 0.20183355 -1967.5915 0 1536200 -1967.5915 -1967.5915 0.14113366 0.33255989 0.027624219 0.063216877 -1967.5915 0 1536300 -1967.5915 -1967.5915 -0.034080328 -0.011377064 -0.12164185 0.030777931 -1967.5915 0 1536400 -1967.5915 -1967.5915 0.017085765 0.028732287 -0.043356244 0.065881251 -1967.5915 0 1536500 -1967.5915 -1967.5915 0.011232824 0.014110225 0.01357926 0.0060089874 -1967.5915 0 1536600 -1967.5915 -1967.5915 -0.0013730756 -0.002140434 -0.0019083823 -7.041032e-05 -1967.5915 0 1536700 -1967.5915 -1967.5915 0.00012827273 0.0001919169 0.00027648765 -8.3586369e-05 -1967.5915 0 1536800 -1967.5915 -1967.5915 -2.1621663e-06 -2.2212898e-06 -1.7371163e-06 -2.5280929e-06 -1967.5915 0 1536851 -1967.5915 -1967.5915 -2.1255137e-07 -1.0513471e-07 -6.3843507e-07 1.0591566e-07 -1967.5915 0 Loop time of 2.54695 on 1 procs for 1495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.5618935 -1967.59154721 -1967.59154721 Force two-norm initial, final = 9.23745 5.91831e-10 Force max component initial, final = 8.78349 5.54404e-10 Final line search alpha, max atom move = 1 5.54404e-10 Iterations, force evaluations = 1495 2990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9605 | 1.9605 | 1.9605 | 0.0 | 76.98 Neigh | 0.24327 | 0.24327 | 0.24327 | 0.0 | 9.55 Comm | 0.096114 | 0.096114 | 0.096114 | 0.0 | 3.77 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.06 Other | | 0.2451 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 201 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 : 1536851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536851 -1966.4367 -1966.4367 6635.2478 -2123.3518 1834.614 20194.481 -1966.4367 0 1536900 -1966.5336 -1966.5336 1067.244 -674.53443 1476.033 2400.2335 -1966.5336 0 1537000 -1966.5373 -1966.5373 19.523767 38.778444 2.4470721 17.345787 -1966.5373 0 1537100 -1966.5373 -1966.5373 -23.250757 -2.3674264 -3.3812632 -64.003583 -1966.5373 0 1537200 -1966.5373 -1966.5373 -2.2864812 -3.5219478 0.30355259 -3.6410483 -1966.5373 0 1537300 -1966.5373 -1966.5373 0.049118509 2.6468476 -6.6174646 4.1179726 -1966.5373 0 1537400 -1966.5373 -1966.5373 -0.10709195 -0.7394771 -0.50768377 0.92588502 -1966.5373 0 1537476 -1966.5373 -1966.5373 0.059864803 0.18235889 0.3518406 -0.35460509 -1966.5373 0 Loop time of 1.17524 on 1 procs for 625 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 = -1966.43668567 -1966.53728438 -1966.53728438 Force two-norm initial, final = 18.5427 0.000514436 Force max component initial, final = 17.5371 0.000307928 Final line search alpha, max atom move = 1 0.000307928 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80717 | 0.80717 | 0.80717 | 0.0 | 68.68 Neigh | 0.21721 | 0.21721 | 0.21721 | 0.0 | 18.48 Comm | 0.0477 | 0.0477 | 0.0477 | 0.0 | 4.06 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.1023 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1537476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537476 -1965.5082 -1965.5082 6053.3064 -1916.8191 1632.36 18444.378 -1965.5082 0 1537500 -1965.5833 -1965.5833 1827.3954 2156.6048 -582.91144 3908.4927 -1965.5833 0 1537600 -1965.5905 -1965.5905 -87.903883 -158.07815 -74.459811 -31.173684 -1965.5905 0 1537700 -1965.591 -1965.591 8.9030345 11.230737 6.6383136 8.8400531 -1965.591 0 1537800 -1965.591 -1965.591 4.7177515 2.7672579 -3.4702196 14.856216 -1965.591 0 1537900 -1965.591 -1965.591 -8.9103672 0.546305 -16.508896 -10.768511 -1965.591 0 1538000 -1965.591 -1965.591 0.068288604 -0.039358826 -0.10515622 0.34938086 -1965.591 0 1538069 -1965.591 -1965.591 -0.00051861276 0.039472555 -0.010650675 -0.030377719 -1965.591 0 Loop time of 1.15063 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.50815846 -1965.59103266 -1965.59103266 Force two-norm initial, final = 16.9171 4.52707e-05 Force max component initial, final = 16.024 3.43089e-05 Final line search alpha, max atom move = 1 3.43089e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76605 | 0.76605 | 0.76605 | 0.0 | 66.58 Neigh | 0.24043 | 0.24043 | 0.24043 | 0.0 | 20.90 Comm | 0.046918 | 0.046918 | 0.046918 | 0.0 | 4.08 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.06 Other | | 0.09645 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 221 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 : 1538069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538069 -1964.7206 -1964.7206 5230.0321 -1633.0969 1386.7183 15936.475 -1964.7206 0 1538100 -1964.7786 -1964.7786 91.029718 614.44783 -359.39607 18.037385 -1964.7786 0 1538200 -1964.7822 -1964.7822 144.41918 -0.23268143 316.08661 117.4036 -1964.7822 0 1538300 -1964.7824 -1964.7824 -10.484752 -102.85645 -55.89424 127.29643 -1964.7824 0 1538400 -1964.7824 -1964.7824 7.2614277 -10.124177 28.087904 3.8205568 -1964.7824 0 1538500 -1964.7824 -1964.7824 1.4303609 2.0041272 0.29424588 1.9927095 -1964.7824 0 1538600 -1964.7824 -1964.7824 -0.043162034 -0.12824414 -0.045440641 0.04419868 -1964.7824 0 1538690 -1964.7824 -1964.7824 0.01030857 0.013901534 0.034268098 -0.017243923 -1964.7824 0 Loop time of 1.25172 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.72057595 -1964.78237031 -1964.78237031 Force two-norm initial, final = 14.6026 5.54697e-05 Force max component initial, final = 13.8506 2.97922e-05 Final line search alpha, max atom move = 1 2.97922e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82169 | 0.82169 | 0.82169 | 0.0 | 65.64 Neigh | 0.27258 | 0.27258 | 0.27258 | 0.0 | 21.78 Comm | 0.051682 | 0.051682 | 0.051682 | 0.0 | 4.13 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.05 Other | | 0.1049 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 235 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 : 1538690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538690 -1964.0837 -1964.0837 4211.7151 -1430.4378 1083.5589 12982.024 -1964.0837 0 1538700 -1964.1167 -1964.1167 2241.6485 5083.0253 260.28446 1381.6358 -1964.1167 0 1538800 -1964.125 -1964.125 81.77991 814.1657 -185.29254 -383.53343 -1964.125 0 1538900 -1964.1251 -1964.1251 14.472113 27.157021 -26.55723 42.816549 -1964.1251 0 1539000 -1964.1251 -1964.1251 -0.25988558 2.5809779 1.1402508 -4.5008854 -1964.1251 0 1539100 -1964.1251 -1964.1251 -55.255082 -54.842341 -62.699913 -48.222992 -1964.1251 0 1539200 -1964.1251 -1964.1251 -0.0038100386 -0.29700463 0.12221826 0.16335626 -1964.1251 0 1539300 -1964.1251 -1964.1251 -0.24030439 -0.25103087 -0.18171077 -0.28817154 -1964.1251 0 1539400 -1964.1251 -1964.1251 -0.093599076 -0.15706535 -0.13430893 0.010577051 -1964.1251 0 1539500 -1964.1251 -1964.1251 0.00022884614 0.00027681957 0.0012790575 -0.00086933863 -1964.1251 0 1539600 -1964.1251 -1964.1251 2.6841766e-05 6.1116321e-05 8.1749174e-06 1.1234059e-05 -1964.1251 0 1539696 -1964.1251 -1964.1251 -5.1001706e-08 -3.4277987e-08 -5.6088323e-08 -6.2638808e-08 -1964.1251 0 Loop time of 1.75542 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.08372482 -1964.12512968 -1964.12512968 Force two-norm initial, final = 11.8971 8.41537e-11 Force max component initial, final = 11.2868 5.44588e-11 Final line search alpha, max atom move = 1 5.44588e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 73.81 Neigh | 0.22847 | 0.22847 | 0.22847 | 0.0 | 13.02 Comm | 0.068227 | 0.068227 | 0.068227 | 0.0 | 3.89 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.06 Other | | 0.1618 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 209 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 : 1539696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539696 -1963.5992 -1963.5992 3236.341 -1127.297 836.44145 9999.8784 -1963.5992 0 1539700 -1963.6073 -1963.6073 -9039.2882 -13524.438 -13908.242 314.81561 -1963.6073 0 1539800 -1963.6235 -1963.6235 -448.91625 -1094.8408 -696.57011 444.66219 -1963.6235 0 1539900 -1963.6237 -1963.6237 20.043711 28.949969 16.778114 14.40305 -1963.6237 0 1540000 -1963.6237 -1963.6237 -1.1772015 -4.6544557 -4.2482521 5.3711032 -1963.6237 0 1540100 -1963.6237 -1963.6237 -0.0059284536 -0.43015903 0.21149515 0.20087852 -1963.6237 0 1540200 -1963.6237 -1963.6237 0.033395197 0.1959688 0.024590289 -0.1203735 -1963.6237 0 1540300 -1963.6237 -1963.6237 -0.00078819233 -0.0019753024 0.0054011086 -0.0057903833 -1963.6237 0 1540400 -1963.6237 -1963.6237 0.00038133373 0.00029684352 0.00083232698 1.4830697e-05 -1963.6237 0 1540479 -1963.6237 -1963.6237 -2.0840038e-07 -1.905871e-07 -1.3633911e-07 -2.9827493e-07 -1963.6237 0 Loop time of 1.34696 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.59918229 -1963.62367421 -1963.62367421 Force two-norm initial, final = 9.15785 3.70147e-10 Force max component initial, final = 8.69661 2.594e-10 Final line search alpha, max atom move = 1 2.594e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 75.15 Neigh | 0.1535 | 0.1535 | 0.1535 | 0.0 | 11.40 Comm | 0.052585 | 0.052585 | 0.052585 | 0.0 | 3.90 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.07 Other | | 0.1275 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 137 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 : 1540479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540479 -1963.2657 -1963.2657 2193.8814 -869.12392 584.60544 6866.1627 -1963.2657 0 1540500 -1963.2761 -1963.2761 419.05306 1179.766 229.22347 -151.83034 -1963.2761 0 1540600 -1963.2774 -1963.2774 -51.043327 -61.874446 12.879769 -104.1353 -1963.2774 0 1540700 -1963.2774 -1963.2774 -6.1119244 -4.5515403 -24.208916 10.424683 -1963.2774 0 1540800 -1963.2774 -1963.2774 -1.0154407 -0.5618717 -2.3320651 -0.15238524 -1963.2774 0 1540900 -1963.2774 -1963.2774 0.050059474 -0.01542718 0.12049903 0.04510657 -1963.2774 0 1541000 -1963.2774 -1963.2774 0.048765981 0.10900116 -0.0093811281 0.046677909 -1963.2774 0 1541100 -1963.2774 -1963.2774 0.021333839 0.039630084 -0.00060043541 0.024971868 -1963.2774 0 1541200 -1963.2774 -1963.2774 0.00035827118 -0.0025510905 -0.0051075945 0.0087334986 -1963.2774 0 1541300 -1963.2774 -1963.2774 -8.5577407e-05 -9.127821e-05 -9.128301e-05 -7.4171001e-05 -1963.2774 0 1541376 -1963.2774 -1963.2774 -1.5790225e-09 6.8267457e-08 -2.7313242e-08 -4.5691282e-08 -1963.2774 0 Loop time of 1.70452 on 1 procs for 897 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 = -1963.26568816 -1963.2774188 -1963.2774188 Force two-norm initial, final = 6.29692 8.98226e-11 Force max component initial, final = 5.97266 5.93943e-11 Final line search alpha, max atom move = 1 5.93943e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 73.22 Neigh | 0.23128 | 0.23128 | 0.23128 | 0.0 | 13.57 Comm | 0.065079 | 0.065079 | 0.065079 | 0.0 | 3.82 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.06 Other | | 0.1589 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60029 ave 60029 max 60029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60029 Ave neighs/atom = 517.491 Neighbor list builds = 184 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 : 1541376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541376 -1963.0818 -1963.0818 1244.8958 -361.96751 311.23043 3785.4246 -1963.0818 0 1541400 -1963.085 -1963.085 98.467707 138.32475 182.92299 -25.844619 -1963.085 0 1541500 -1963.0854 -1963.0854 9.671329 34.712615 1.6440667 -7.3426952 -1963.0854 0 1541600 -1963.0854 -1963.0854 -15.12874 -39.285717 0.30950129 -6.410004 -1963.0854 0 1541700 -1963.0854 -1963.0854 1.5736662 1.2474112 1.4143932 2.0591942 -1963.0854 0 1541800 -1963.0854 -1963.0854 0.38522921 0.19081371 -0.25776771 1.2226416 -1963.0854 0 1541900 -1963.0854 -1963.0854 0.086345647 -0.036634855 0.15824808 0.13742372 -1963.0854 0 1542000 -1963.0854 -1963.0854 0.010005096 0.00055224392 0.010078927 0.019384118 -1963.0854 0 1542100 -1963.0854 -1963.0854 0.00042823766 0.0083126602 -0.0095457666 0.0025178194 -1963.0854 0 1542200 -1963.0854 -1963.0854 -2.0444461e-05 -1.3820044e-05 -2.5879873e-05 -2.1633467e-05 -1963.0854 0 1542230 -1963.0854 -1963.0854 -4.6810591e-07 2.4389645e-06 -4.8691337e-07 -3.3563689e-06 -1963.0854 0 Loop time of 1.58801 on 1 procs for 854 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 = -1963.08175572 -1963.08539897 -1963.08539897 Force two-norm initial, final = 3.46053 5.14136e-09 Force max component initial, final = 3.29334 2.92007e-09 Final line search alpha, max atom move = 1 2.92007e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2145 | 1.2145 | 1.2145 | 0.0 | 76.48 Neigh | 0.16372 | 0.16372 | 0.16372 | 0.0 | 10.31 Comm | 0.058864 | 0.058864 | 0.058864 | 0.0 | 3.71 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.06 Other | | 0.1497 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1542230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542230 -1963.0455 -1963.0455 286.22103 -48.734504 105.75535 801.64223 -1963.0455 0 1542300 -1963.0457 -1963.0457 8.0243207 9.1666712 17.768045 -2.8617545 -1963.0457 0 1542400 -1963.0457 -1963.0457 -2.5351219 -3.0541694 -0.82326116 -3.7279351 -1963.0457 0 1542500 -1963.0457 -1963.0457 -1.0084121 -1.2124767 -1.5961792 -0.21658038 -1963.0457 0 1542600 -1963.0457 -1963.0457 -0.037501698 0.46034879 -0.22285115 -0.35000274 -1963.0457 0 1542700 -1963.0457 -1963.0457 0.00041709332 -0.0002303481 0.0043254685 -0.0028438405 -1963.0457 0 1542800 -1963.0457 -1963.0457 6.4107993e-05 0.00010987464 -0.00012825291 0.00021070224 -1963.0457 0 1542900 -1963.0457 -1963.0457 -1.5897356e-05 -1.0094629e-05 -2.3118349e-05 -1.4479089e-05 -1963.0457 0 1542926 -1963.0457 -1963.0457 -7.8372433e-06 -1.0369185e-05 3.4913948e-05 -4.8056493e-05 -1963.0457 0 Loop time of 1.12604 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.04552562 -1963.04568891 -1963.04568891 Force two-norm initial, final = 0.733688 5.2725e-08 Force max component initial, final = 0.697497 4.18133e-08 Final line search alpha, max atom move = 1 4.18133e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89403 | 0.89403 | 0.89403 | 0.0 | 79.40 Neigh | 0.082451 | 0.082451 | 0.082451 | 0.0 | 7.32 Comm | 0.04163 | 0.04163 | 0.04163 | 0.0 | 3.70 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.07 Other | | 0.107 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1542926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542926 -1963.1577 -1963.1577 -704.53144 265.9297 -190.49519 -2189.0288 -1963.1577 0 1543000 -1963.1589 -1963.1589 4.3264321 -8.614095 -23.184076 44.777467 -1963.1589 0 1543100 -1963.159 -1963.159 0.67675308 4.1463978 -0.49469636 -1.6214422 -1963.159 0 1543200 -1963.159 -1963.159 0.14841681 0.14536987 0.79485702 -0.49497646 -1963.159 0 1543300 -1963.159 -1963.159 -0.024171722 -0.016330898 -0.03075749 -0.025426779 -1963.159 0 1543400 -1963.159 -1963.159 -0.0035020881 0.0060190183 -0.012836601 -0.0036886813 -1963.159 0 1543500 -1963.159 -1963.159 -0.0028938786 0.0062860446 -0.011381656 -0.0035860247 -1963.159 0 1543600 -1963.159 -1963.159 -0.00016309174 -0.00021344483 -0.00016303205 -0.00011279835 -1963.159 0 1543700 -1963.159 -1963.159 3.6801636e-07 3.5213802e-07 4.9670946e-07 2.552016e-07 -1963.159 0 1543727 -1963.159 -1963.159 -7.6343431e-08 -3.6005362e-07 -4.673971e-08 1.7776304e-07 -1963.159 0 Loop time of 1.24689 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.15773719 -1963.15895468 -1963.15895468 Force two-norm initial, final = 2.00307 4.53733e-10 Force max component initial, final = 1.90468 3.13266e-10 Final line search alpha, max atom move = 1 3.13266e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 80.45 Neigh | 0.079007 | 0.079007 | 0.079007 | 0.0 | 6.34 Comm | 0.04539 | 0.04539 | 0.04539 | 0.0 | 3.64 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.06 Other | | 0.1185 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1543727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543727 -1963.4183 -1963.4183 -1577.7095 620.74533 -399.39386 -4954.4799 -1963.4183 0 1543800 -1963.4247 -1963.4247 -58.46959 -874.89979 -24.175931 723.66695 -1963.4247 0 1543900 -1963.4249 -1963.4249 -1.2601678 -23.401719 -4.200784 23.822 -1963.4249 0 1544000 -1963.4249 -1963.4249 -0.72678938 -1.1426307 -0.70462987 -0.33310757 -1963.4249 0 1544100 -1963.4249 -1963.4249 -1.3274659 -1.3985689 -1.2070254 -1.3768035 -1963.4249 0 1544200 -1963.4249 -1963.4249 -0.047705371 -0.031298062 -0.032714398 -0.079103654 -1963.4249 0 1544300 -1963.4249 -1963.4249 -0.1204805 -0.11515599 -0.19831122 -0.047974292 -1963.4249 0 1544400 -1963.4249 -1963.4249 -0.0047633767 -0.022770765 -0.042499255 0.05097989 -1963.4249 0 1544500 -1963.4249 -1963.4249 1.5924672e-05 7.1771645e-05 -0.00023261704 0.00020861941 -1963.4249 0 1544600 -1963.4249 -1963.4249 -6.5420806e-06 -3.4809579e-06 4.9170051e-06 -2.1062289e-05 -1963.4249 0 1544700 -1963.4249 -1963.4249 2.2837971e-07 1.353409e-07 2.4675569e-07 3.0304253e-07 -1963.4249 0 1544712 -1963.4249 -1963.4249 9.6708905e-08 1.1997487e-07 2.0265858e-07 -3.2506741e-08 -1963.4249 0 Loop time of 1.60527 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.41828325 -1963.42488868 -1963.42488868 Force two-norm initial, final = 4.54278 2.58242e-10 Force max component initial, final = 4.31068 1.76305e-10 Final line search alpha, max atom move = 1 1.76305e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.259 | 1.259 | 1.259 | 0.0 | 78.43 Neigh | 0.1341 | 0.1341 | 0.1341 | 0.0 | 8.35 Comm | 0.059077 | 0.059077 | 0.059077 | 0.0 | 3.68 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.06 Other | | 0.1518 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1544712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544712 -1963.8288 -1963.8288 -2537.0227 846.19898 -687.47419 -7769.793 -1963.8288 0 1544800 -1963.845 -1963.845 -1084.7316 -763.65955 -1334.2386 -1156.2968 -1963.845 0 1544900 -1963.8452 -1963.8452 3.9166077 18.594173 -17.281087 10.436737 -1963.8452 0 1545000 -1963.8452 -1963.8452 -1.3459196 -1.4314017 -1.077431 -1.528926 -1963.8452 0 1545100 -1963.8452 -1963.8452 0.34081702 0.19904837 0.37014062 0.45326207 -1963.8452 0 1545200 -1963.8452 -1963.8452 0.035941481 0.065283347 0.0072084695 0.035332625 -1963.8452 0 1545300 -1963.8452 -1963.8452 0.0014548903 0.00038480758 0.003215409 0.00076445443 -1963.8452 0 1545400 -1963.8452 -1963.8452 1.1730799e-05 2.4981157e-06 3.78619e-05 -5.1676189e-06 -1963.8452 0 1545500 -1963.8452 -1963.8452 1.2686443e-06 1.5661877e-06 1.2175902e-06 1.0221549e-06 -1963.8452 0 1545578 -1963.8452 -1963.8452 1.3610777e-08 3.4231718e-08 6.9981182e-09 -3.9750628e-10 -1963.8452 0 Loop time of 1.42957 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 = -1963.8288424 -1963.84520643 -1963.84520643 Force two-norm initial, final = 7.11206 4.5829e-11 Force max component initial, final = 6.75935 2.97736e-11 Final line search alpha, max atom move = 1 2.97736e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0717 | 1.0717 | 1.0717 | 0.0 | 74.97 Neigh | 0.17656 | 0.17656 | 0.17656 | 0.0 | 12.35 Comm | 0.053894 | 0.053894 | 0.053894 | 0.0 | 3.77 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1264 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1545578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545578 -1964.3907 -1964.3907 -3392.9906 1086.7396 -866.78207 -10398.929 -1964.3907 0 1545600 -1964.4168 -1964.4168 -443.10008 -341.4461 1632.0379 -2619.8921 -1964.4168 0 1545700 -1964.4207 -1964.4207 -32.02481 -11.060765 -12.600645 -72.413021 -1964.4207 0 1545800 -1964.4207 -1964.4207 -5.6509181 -29.730038 -0.9314512 13.708734 -1964.4207 0 1545900 -1964.4208 -1964.4208 4.8582494 -10.560312 8.4626266 16.672434 -1964.4208 0 1546000 -1964.4208 -1964.4208 -0.076090684 0.34577689 -0.21697524 -0.3570737 -1964.4208 0 1546100 -1964.4208 -1964.4208 -0.11852773 -0.20079619 0.36976334 -0.52455035 -1964.4208 0 1546200 -1964.4208 -1964.4208 -0.08142721 -0.095244516 -0.15708503 0.0080479202 -1964.4208 0 1546300 -1964.4208 -1964.4208 0.07230377 0.073771929 0.074114144 0.069025239 -1964.4208 0 1546400 -1964.4208 -1964.4208 -1.7309359e-06 1.6068197e-07 -3.817393e-06 -1.5360968e-06 -1964.4208 0 1546459 -1964.4208 -1964.4208 -2.6432794e-07 -5.3521514e-07 -1.9000847e-07 -6.7760216e-08 -1964.4208 0 Loop time of 1.78943 on 1 procs for 881 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 = -1964.39069701 -1964.42075592 -1964.42075592 Force two-norm initial, final = 9.51393 5.13517e-10 Force max component initial, final = 9.04483 4.65386e-10 Final line search alpha, max atom move = 1 4.65386e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.25 | 1.25 | 1.25 | 0.0 | 69.86 Neigh | 0.32354 | 0.32354 | 0.32354 | 0.0 | 18.08 Comm | 0.062926 | 0.062926 | 0.062926 | 0.0 | 3.52 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.05 Other | | 0.1518 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1546459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546459 -1965.1048 -1965.1048 -4171.147 1326.6802 -1071.5083 -12768.613 -1965.1048 0 1546500 -1965.1489 -1965.1489 459.33913 -325.41038 1076.3262 627.10156 -1965.1489 0 1546600 -1965.1513 -1965.1513 20.143185 19.072731 9.0773123 32.279512 -1965.1513 0 1546700 -1965.1514 -1965.1514 -0.86407382 -6.6621607 -0.63031654 4.7002558 -1965.1514 0 1546800 -1965.1514 -1965.1514 12.458729 13.727351 2.6121355 21.036701 -1965.1514 0 1546900 -1965.1514 -1965.1514 -5.240751 -8.3070521 -1.1487462 -6.2664548 -1965.1514 0 1547000 -1965.1514 -1965.1514 0.015857256 0.042609511 0.010359511 -0.0053972552 -1965.1514 0 1547100 -1965.1514 -1965.1514 0.0016623742 -0.012636943 0.01315852 0.0044655453 -1965.1514 0 1547200 -1965.1514 -1965.1514 -1.0644289e-06 -6.8245068e-06 -5.6560769e-08 3.687781e-06 -1965.1514 0 1547300 -1965.1514 -1965.1514 1.8813387e-07 -1.1581683e-07 2.6747013e-09 6.7754373e-07 -1965.1514 0 1547345 -1965.1514 -1965.1514 -1.6544848e-08 -2.0590143e-07 -3.9084261e-08 1.9535115e-07 -1965.1514 0 Loop time of 1.48612 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.10476166 -1965.15138272 -1965.15138272 Force two-norm initial, final = 11.691 2.61122e-10 Force max component initial, final = 11.103 1.78978e-10 Final line search alpha, max atom move = 1 1.78978e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0995 | 1.0995 | 1.0995 | 0.0 | 73.98 Neigh | 0.19636 | 0.19636 | 0.19636 | 0.0 | 13.21 Comm | 0.057613 | 0.057613 | 0.057613 | 0.0 | 3.88 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.06 Other | | 0.1316 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 190 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547345 -1965.9633 -1965.9633 -4867.5534 1528.0419 -1252.0951 -14878.607 -1965.9633 0 1547400 -1966.0251 -1966.0251 114.20824 -156.71473 155.01723 344.32221 -1966.0251 0 1547500 -1966.0283 -1966.0283 -88.742539 -26.853423 -27.445999 -211.92819 -1966.0283 0 1547600 -1966.0283 -1966.0283 1.6638884 -2.5968496 -1.2313975 8.8199123 -1966.0283 0 1547700 -1966.0283 -1966.0283 -0.84510515 0.34681545 -4.1063025 1.2241716 -1966.0283 0 1547800 -1966.0283 -1966.0283 -4.9426101 -2.4847516 -4.2065625 -8.1365164 -1966.0283 0 1547900 -1966.0283 -1966.0283 -0.030199849 0.29403504 -0.042027629 -0.34260696 -1966.0283 0 1548000 -1966.0283 -1966.0283 -0.040657456 -0.050308145 -0.012863412 -0.058800812 -1966.0283 0 1548100 -1966.0283 -1966.0283 0.0010129736 0.0023773499 0.003880335 -0.0032187642 -1966.0283 0 1548200 -1966.0283 -1966.0283 0.00058897033 0.00055217679 0.00064859457 0.00056613962 -1966.0283 0 1548300 -1966.0283 -1966.0283 1.8042337e-06 6.7938271e-06 -1.5557885e-06 1.7466235e-07 -1966.0283 0 1548400 -1966.0283 -1966.0283 -4.8180664e-07 -9.0090351e-08 -2.7488852e-07 -1.080441e-06 -1966.0283 0 1548401 -1966.0283 -1966.0283 1.5374786e-07 3.3443162e-07 1.7503066e-07 -4.8218707e-08 -1966.0283 0 Loop time of 1.76787 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.96325153 -1966.02831596 -1966.02831596 Force two-norm initial, final = 13.6305 3.66632e-10 Force max component initial, final = 12.9337 2.90589e-10 Final line search alpha, max atom move = 1 2.90589e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3365 | 1.3365 | 1.3365 | 0.0 | 75.60 Neigh | 0.20654 | 0.20654 | 0.20654 | 0.0 | 11.68 Comm | 0.066695 | 0.066695 | 0.066695 | 0.0 | 3.77 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.06 Other | | 0.1567 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 Neighbor list builds = 198 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 : 1548401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548401 -1966.9481 -1966.9481 -5423.5382 1635.7102 -1389.6386 -16516.686 -1966.9481 0 1548500 -1967.0303 -1967.0303 378.23685 907.72789 -516.98862 743.97127 -1967.0303 0 1548600 -1967.0306 -1967.0306 -15.4951 -3.6112942 -20.276042 -22.597963 -1967.0306 0 1548700 -1967.0306 -1967.0306 -5.9003708 -17.297533 1.8280046 -2.2315836 -1967.0306 0 1548800 -1967.0306 -1967.0306 -6.3465274 -1.7698818 -15.88037 -1.3893299 -1967.0306 0 1548900 -1967.0306 -1967.0306 2.0980582 3.5780634 -2.63334 5.349451 -1967.0306 0 1549000 -1967.0306 -1967.0306 -0.28793418 0.65432049 -0.17234138 -1.3457816 -1967.0306 0 1549100 -1967.0306 -1967.0306 -0.14665996 -0.98079108 1.2576853 -0.71687413 -1967.0306 0 1549200 -1967.0306 -1967.0306 0.075067329 0.1079991 -0.040466531 0.15766942 -1967.0306 0 1549300 -1967.0306 -1967.0306 -0.028255026 -0.014372881 -0.11211647 0.041724271 -1967.0306 0 1549376 -1967.0306 -1967.0306 0.05860397 0.032901366 0.10948828 0.033422263 -1967.0306 0 Loop time of 1.70848 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.9481102 -1967.03060005 -1967.03060005 Force two-norm initial, final = 15.1364 0.000123694 Force max component initial, final = 14.3523 9.5107e-05 Final line search alpha, max atom move = 1 9.5107e-05 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2789 | 1.2789 | 1.2789 | 0.0 | 74.85 Neigh | 0.20468 | 0.20468 | 0.20468 | 0.0 | 11.98 Comm | 0.065154 | 0.065154 | 0.065154 | 0.0 | 3.81 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.06 Other | | 0.1585 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 188 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 : 1549376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549376 -1968.0214 -1968.0214 -5757.7423 1653.0283 -1475.4784 -17450.777 -1968.0214 0 1549400 -1968.1061 -1968.1061 637.22232 749.91116 -1408.6616 2570.4174 -1968.1061 0 1549500 -1968.1148 -1968.1148 -216.8358 -282.79292 -200.96832 -166.74616 -1968.1148 0 1549600 -1968.1149 -1968.1149 -5.0235901 -2.1129469 -10.475969 -2.4818543 -1968.1149 0 1549700 -1968.1149 -1968.1149 -17.171072 2.9963234 -24.733777 -29.775762 -1968.1149 0 1549800 -1968.1149 -1968.1149 -1.2827434 -6.7911458 -1.7855652 4.7284807 -1968.1149 0 1549900 -1968.1149 -1968.1149 -0.19973561 0.0070447893 -0.44270608 -0.16354553 -1968.1149 0 1550000 -1968.1149 -1968.1149 -0.14541307 -0.05504214 -0.17101442 -0.21018265 -1968.1149 0 1550100 -1968.1149 -1968.1149 0.075989141 0.076012253 0.077866592 0.074088579 -1968.1149 0 1550200 -1968.1149 -1968.1149 -0.00057884593 -0.0032415589 0.0013254538 0.00017956741 -1968.1149 0 1550300 -1968.1149 -1968.1149 -8.6691626e-05 0.0003222171 2.9100615e-05 -0.0006113926 -1968.1149 0 1550400 -1968.1149 -1968.1149 -7.2060104e-06 -6.0540614e-05 1.1870833e-05 2.705175e-05 -1968.1149 0 1550500 -1968.1149 -1968.1149 6.1048073e-09 -3.0230188e-08 -1.7475069e-07 2.232953e-07 -1968.1149 0 1550522 -1968.1149 -1968.1149 -1.4064761e-07 -4.3949089e-07 7.5745377e-08 -5.8197313e-08 -1968.1149 0 Loop time of 1.95238 on 1 procs for 1146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.02140614 -1968.11491844 -1968.11491844 Force two-norm initial, final = 15.9946 4.07701e-10 Force max component initial, final = 15.1578 3.81537e-10 Final line search alpha, max atom move = 1 3.81537e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.471 | 1.471 | 1.471 | 0.0 | 75.34 Neigh | 0.22694 | 0.22694 | 0.22694 | 0.0 | 11.62 Comm | 0.074388 | 0.074388 | 0.074388 | 0.0 | 3.81 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.06 Other | | 0.1786 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 214 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 : 1550522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550522 -1969.1078 -1969.1078 -5826.9611 1466.2326 -1715.5811 -17231.535 -1969.1078 0 1550600 -1969.1982 -1969.1982 686.10847 -373.10812 1693.1148 738.31869 -1969.1982 0 1550700 -1969.1997 -1969.1997 -49.720387 -88.515353 -22.326743 -38.319065 -1969.1997 0 1550800 -1969.1997 -1969.1997 7.5061288 24.864894 -5.1404364 2.7939289 -1969.1997 0 1550900 -1969.1997 -1969.1997 1.018374 -1.4597532 2.447122 2.0677531 -1969.1997 0 1551000 -1969.1997 -1969.1997 -0.19965905 -0.062793788 -0.28037956 -0.2558038 -1969.1997 0 1551100 -1969.1997 -1969.1997 0.062935454 0.074703337 0.062664553 0.051438471 -1969.1997 0 1551200 -1969.1997 -1969.1997 0.11465278 0.10828091 0.18448424 0.051193196 -1969.1997 0 1551300 -1969.1997 -1969.1997 9.6349035e-05 -0.0041717464 0.0060848053 -0.0016240118 -1969.1997 0 1551400 -1969.1997 -1969.1997 5.8290201e-08 -3.1277573e-06 -2.20072e-06 5.5033479e-06 -1969.1997 0 1551484 -1969.1997 -1969.1997 -1.5042095e-06 -2.4463377e-06 -8.3379256e-07 -1.2324983e-06 -1969.1997 0 Loop time of 1.71617 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 = -1969.10781734 -1969.19974968 -1969.19974968 Force two-norm initial, final = 15.8047 2.49893e-09 Force max component initial, final = 14.961 2.12283e-09 Final line search alpha, max atom move = 1 2.12283e-09 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2815 | 1.2815 | 1.2815 | 0.0 | 74.67 Neigh | 0.21193 | 0.21193 | 0.21193 | 0.0 | 12.35 Comm | 0.065192 | 0.065192 | 0.065192 | 0.0 | 3.80 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.06 Other | | 0.1563 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1551484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551484 -1970.0832 -1970.0832 -5096.8371 1251.8275 -1499.0471 -15043.292 -1970.0832 0 1551500 -1970.1424 -1970.1424 -4677.5236 -5089.4431 -3567.4921 -5375.6357 -1970.1424 0 1551600 -1970.1536 -1970.1536 135.38102 94.088057 143.58324 168.47178 -1970.1536 0 1551700 -1970.1538 -1970.1538 -11.984719 -5.3175545 -10.906192 -19.730412 -1970.1538 0 1551800 -1970.1538 -1970.1538 2.2416359 -1.7423903 3.4772895 4.9900086 -1970.1538 0 1551900 -1970.1538 -1970.1538 -4.4197501 -4.2899227 -5.2188183 -3.7505095 -1970.1538 0 1552000 -1970.1538 -1970.1538 0.55848547 2.2185817 -0.30092934 -0.24219589 -1970.1538 0 1552100 -1970.1538 -1970.1538 -0.39156605 -0.28774345 -0.58164321 -0.30531149 -1970.1538 0 1552200 -1970.1538 -1970.1538 -0.50331957 -0.66956865 -1.5007981 0.66040802 -1970.1538 0 1552300 -1970.1538 -1970.1538 0.0043621536 0.01339807 0.016501494 -0.016813103 -1970.1538 0 1552400 -1970.1538 -1970.1538 -0.00067216426 -0.0043157609 -0.004539485 0.0068387532 -1970.1538 0 1552500 -1970.1538 -1970.1538 0.0017954345 0.0052289467 0.0022316418 -0.002074285 -1970.1538 0 1552600 -1970.1538 -1970.1538 2.3969079e-05 1.4586189e-05 1.6272764e-05 4.1048283e-05 -1970.1538 0 1552700 -1970.1538 -1970.1538 -5.9762727e-08 -2.1790012e-07 2.2784545e-07 -1.8923351e-07 -1970.1538 0 1552735 -1970.1538 -1970.1538 1.1006394e-07 1.7592407e-07 9.2489619e-08 6.1778123e-08 -1970.1538 0 Loop time of 2.04436 on 1 procs for 1251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.08318037 -1970.15380934 -1970.15380934 Force two-norm initial, final = 13.8057 1.84448e-10 Force max component initial, final = 13.0558 1.52606e-10 Final line search alpha, max atom move = 1 1.52606e-10 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5675 | 1.5675 | 1.5675 | 0.0 | 76.67 Neigh | 0.21416 | 0.21416 | 0.21416 | 0.0 | 10.48 Comm | 0.076968 | 0.076968 | 0.076968 | 0.0 | 3.76 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.06 Other | | 0.1842 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 1552735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552735 -1970.7763 -1970.7763 -3504.1872 933.34134 -1083.1365 -10362.766 -1970.7763 0 1552800 -1970.8088 -1970.8088 -36.869207 -172.06562 84.065285 -22.607288 -1970.8088 0 1552900 -1970.8096 -1970.8096 12.843427 -25.476138 60.695505 3.3109141 -1970.8096 0 1553000 -1970.8096 -1970.8096 -2.9702404 -4.2348894 -1.2075887 -3.468243 -1970.8096 0 1553100 -1970.8096 -1970.8096 -0.29325374 0.70852865 -1.6088111 0.020521246 -1970.8096 0 1553200 -1970.8096 -1970.8096 2.3804187 -4.4833418 1.4276474 10.196951 -1970.8096 0 1553300 -1970.8096 -1970.8096 -0.064109452 0.30621201 -0.49673296 -0.0018074125 -1970.8096 0 1553400 -1970.8096 -1970.8096 -0.0868453 -0.40227643 0.021801449 0.11993908 -1970.8096 0 1553500 -1970.8096 -1970.8096 -0.00053682137 0.030369264 -0.0011942753 -0.030785453 -1970.8096 0 1553600 -1970.8096 -1970.8096 -0.00054232448 -0.0020725596 0.0021698158 -0.0017242297 -1970.8096 0 1553700 -1970.8096 -1970.8096 -0.00077593045 -0.00098591242 -8.6312701e-07 -0.0013410158 -1970.8096 0 1553800 -1970.8096 -1970.8096 9.7158423e-08 -4.2987623e-07 -8.2453151e-07 1.545883e-06 -1970.8096 0 1553897 -1970.8096 -1970.8096 -4.4770634e-08 -7.9010407e-08 -4.0941359e-08 -1.4360135e-08 -1970.8096 0 Loop time of 1.87987 on 1 procs for 1162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.77629119 -1970.80963656 -1970.80963656 Force two-norm initial, final = 9.52954 1.15574e-10 Force max component initial, final = 8.99049 6.85241e-11 Final line search alpha, max atom move = 1 6.85241e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 77.60 Neigh | 0.18036 | 0.18036 | 0.18036 | 0.0 | 9.59 Comm | 0.069669 | 0.069669 | 0.069669 | 0.0 | 3.71 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.06 Other | | 0.1696 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1553897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553897 -1971.0078 -1971.0078 -1121.7553 402.75347 -464.12564 -3303.8937 -1971.0078 0 1553900 -1971.0084 -1971.0084 298.43579 -2909.507 209.07078 3595.7435 -1971.0084 0 1554000 -1971.0111 -1971.0111 -78.938685 -10.6449 -72.344196 -153.82696 -1971.0111 0 1554100 -1971.0111 -1971.0111 2.0195949 14.169413 -14.472439 6.3618114 -1971.0111 0 1554200 -1971.0111 -1971.0111 3.7782893 2.686181 2.8786409 5.770046 -1971.0111 0 1554300 -1971.0111 -1971.0111 -0.45161446 -2.0200491 -0.51943811 1.1846438 -1971.0111 0 1554400 -1971.0111 -1971.0111 0.072326459 0.13696393 -0.16435562 0.24437107 -1971.0111 0 1554500 -1971.0111 -1971.0111 0.069228879 0.015070037 -0.075396292 0.26801289 -1971.0111 0 1554600 -1971.0111 -1971.0111 0.0014154343 -0.0026739753 0.0022382068 0.0046820715 -1971.0111 0 1554700 -1971.0111 -1971.0111 0.00015509335 0.00033588532 0.0016195557 -0.001490161 -1971.0111 0 1554800 -1971.0111 -1971.0111 4.9411357e-08 8.4861903e-08 7.5174953e-08 -1.1802786e-08 -1971.0111 0 1554882 -1971.0111 -1971.0111 -6.9754411e-08 -1.3670532e-07 -5.8920434e-08 -1.3637481e-08 -1971.0111 0 Loop time of 1.60917 on 1 procs for 985 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.00783974 -1971.01111908 -1971.01111908 Force two-norm initial, final = 3.05999 1.39788e-10 Force max component initial, final = 2.86573 1.18562e-10 Final line search alpha, max atom move = 1 1.18562e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2668 | 1.2668 | 1.2668 | 0.0 | 78.72 Neigh | 0.12986 | 0.12986 | 0.12986 | 0.0 | 8.07 Comm | 0.059345 | 0.059345 | 0.059345 | 0.0 | 3.69 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.06 Other | | 0.1519 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1554882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554882 -1970.6932 -1970.6932 1826.7119 -96.7063 345.26777 5231.5742 -1970.6932 0 1554900 -1970.7 -1970.7 177.74822 133.42986 225.39744 174.41737 -1970.7 0 1555000 -1970.7009 -1970.7009 16.529522 -3.2131573 7.4035671 45.398156 -1970.7009 0 1555100 -1970.701 -1970.701 19.718122 38.741814 -6.5035711 26.916123 -1970.701 0 1555200 -1970.701 -1970.701 0.11076487 0.37161815 1.0542802 -1.0936037 -1970.701 0 1555240 -1970.701 -1970.701 0.015008779 0.014953411 0.050853116 -0.02078019 -1970.701 0 Loop time of 0.653046 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.69323392 -1970.70095183 -1970.70095183 Force two-norm initial, final = 4.7786 0.000102985 Force max component initial, final = 4.53745 4.41099e-05 Final line search alpha, max atom move = 1 4.41099e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44666 | 0.44666 | 0.44666 | 0.0 | 68.40 Neigh | 0.12313 | 0.12313 | 0.12313 | 0.0 | 18.86 Comm | 0.029838 | 0.029838 | 0.029838 | 0.0 | 4.57 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.05 Other | | 0.05296 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 122 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 : 1555240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555240 -1969.9108 -1969.9108 4370.347 -915.03991 1047.0481 12979.033 -1969.9108 0 1555300 -1969.9546 -1969.9546 -453.09908 -941.06238 190.7999 -609.03475 -1969.9546 0 1555400 -1969.9565 -1969.9565 12.905632 47.390916 -26.193668 17.519647 -1969.9565 0 1555500 -1969.9565 -1969.9565 3.4145522 3.3160557 3.3512978 3.5763032 -1969.9565 0 1555600 -1969.9565 -1969.9565 1.8441394 4.2961122 -4.9940606 6.2303665 -1969.9565 0 1555669 -1969.9565 -1969.9565 0.011480085 -0.052738679 0.0054875026 0.081691431 -1969.9565 0 Loop time of 0.856495 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.9107597 -1969.95651277 -1969.95651277 Force two-norm initial, final = 11.9011 9.84059e-05 Force max component initial, final = 11.2582 7.08558e-05 Final line search alpha, max atom move = 1 7.08558e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57694 | 0.57694 | 0.57694 | 0.0 | 67.36 Neigh | 0.17326 | 0.17326 | 0.17326 | 0.0 | 20.23 Comm | 0.034298 | 0.034298 | 0.034298 | 0.0 | 4.00 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.06 Other | | 0.07141 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1555669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555669 -1968.8536 -1968.8536 6274.0429 -1358.8381 1505.5552 18675.412 -1968.8536 0 1555700 -1968.9371 -1968.9371 339.23234 1985.2281 1158.1134 -2125.6446 -1968.9371 0 1555800 -1968.9418 -1968.9418 -66.172129 131.01856 -505.23236 175.69741 -1968.9418 0 1555900 -1968.9422 -1968.9422 -2.9862693 15.954584 16.860855 -41.774246 -1968.9422 0 1556000 -1968.9422 -1968.9422 -2.8295658 -0.24148596 -3.2482166 -4.9989947 -1968.9422 0 1556100 -1968.9422 -1968.9422 10.803008 6.7883059 12.507658 13.11306 -1968.9422 0 1556200 -1968.9422 -1968.9422 0.39546199 1.2061509 -1.0184049 0.99863996 -1968.9422 0 1556300 -1968.9422 -1968.9422 -0.59918666 -0.64547994 -1.2229643 0.070884225 -1968.9422 0 1556400 -1968.9422 -1968.9422 -0.034978672 0.3382893 -0.25661337 -0.18661195 -1968.9422 0 1556500 -1968.9422 -1968.9422 -0.0037943581 0.016413454 -0.011979914 -0.015816615 -1968.9422 0 1556600 -1968.9422 -1968.9422 0.034034003 0.047251266 0.029818655 0.025032088 -1968.9422 0 1556700 -1968.9422 -1968.9422 -0.0025908834 -0.018388721 0.0081578779 0.002458193 -1968.9422 0 1556800 -1968.9422 -1968.9422 5.3883676e-08 6.018283e-07 4.0271375e-07 -8.4289102e-07 -1968.9422 0 1556900 -1968.9422 -1968.9422 4.5150359e-08 1.2526613e-07 2.1106329e-07 -2.0087835e-07 -1968.9422 0 1556982 -1968.9422 -1968.9422 -1.5177068e-08 -1.5114031e-08 -2.1154446e-08 -9.2627281e-09 -1968.9422 0 Loop time of 2.1948 on 1 procs for 1313 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 = -1968.85361786 -1968.94218053 -1968.94218053 Force two-norm initial, final = 17.0972 4.06015e-11 Force max component initial, final = 16.2035 1.836e-11 Final line search alpha, max atom move = 1 1.836e-11 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6699 | 1.6699 | 1.6699 | 0.0 | 76.08 Neigh | 0.24096 | 0.24096 | 0.24096 | 0.0 | 10.98 Comm | 0.08278 | 0.08278 | 0.08278 | 0.0 | 3.77 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.06 Other | | 0.1996 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1556982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556982 -1967.7118 -1967.7118 7122.6877 -1591.0658 1794.995 21164.134 -1967.7118 0 1557000 -1967.808 -1967.808 504.24321 277.01543 1065.3725 170.34166 -1967.808 0 1557100 -1967.8221 -1967.8221 266.94708 120.23722 518.11183 162.49218 -1967.8221 0 1557200 -1967.8226 -1967.8226 -41.74478 -49.71487 -75.462312 -0.057156606 -1967.8226 0 1557300 -1967.8226 -1967.8226 10.385195 5.8662846 20.421728 4.8675723 -1967.8226 0 1557400 -1967.8226 -1967.8226 -2.0662615 -0.25670558 -1.8780635 -4.0640153 -1967.8226 0 1557500 -1967.8226 -1967.8226 -2.0651657 -4.448738 -1.0481844 -0.69857475 -1967.8226 0 1557600 -1967.8226 -1967.8226 -1.0718079 -1.4306028 -1.3372104 -0.44761057 -1967.8226 0 1557700 -1967.8226 -1967.8226 -0.88702813 -1.1060219 -1.0697786 -0.48528392 -1967.8226 0 1557800 -1967.8226 -1967.8226 0.0027159561 -0.017564373 -0.039736404 0.065448645 -1967.8226 0 1557900 -1967.8226 -1967.8226 -0.00036280259 3.1635567e-05 -1.7527644e-05 -0.0011025157 -1967.8226 0 1558000 -1967.8226 -1967.8226 2.0128483e-05 6.0585025e-06 -8.6968724e-05 0.00014129567 -1967.8226 0 1558100 -1967.8226 -1967.8226 -1.6849417e-06 -4.0616665e-06 -6.3203096e-06 5.327151e-06 -1967.8226 0 1558200 -1967.8226 -1967.8226 -4.1231966e-09 -2.1621751e-08 4.0075725e-08 -3.0823564e-08 -1967.8226 0 1558220 -1967.8226 -1967.8226 3.915922e-08 -2.4308165e-08 6.4506248e-08 7.7279577e-08 -1967.8226 0 Loop time of 2.05323 on 1 procs for 1238 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 = -1967.71181213 -1967.82262264 -1967.82262264 Force two-norm initial, final = 19.3796 9.1813e-11 Force max component initial, final = 18.3696 6.70713e-11 Final line search alpha, max atom move = 1 6.70713e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.569 | 1.569 | 1.569 | 0.0 | 76.42 Neigh | 0.2208 | 0.2208 | 0.2208 | 0.0 | 10.75 Comm | 0.076753 | 0.076753 | 0.076753 | 0.0 | 3.74 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.02 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.06 Other | | 0.1851 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 204 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 : 1558220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558220 -1966.6093 -1966.6093 7028.4456 -1892.9801 1767.9606 21210.356 -1966.6093 0 1558300 -1966.7175 -1966.7175 -790.18916 -375.89208 -1502.19 -492.48537 -1966.7175 0 1558400 -1966.719 -1966.719 -340.00927 -111.91229 -303.40715 -604.70835 -1966.719 0 1558500 -1966.7191 -1966.7191 -55.386132 -46.891523 -53.513041 -65.753832 -1966.7191 0 1558600 -1966.7191 -1966.7191 3.7166445 -3.1182764 6.7525941 7.5156159 -1966.7191 0 1558700 -1966.7191 -1966.7191 -0.067423174 -0.017262935 -0.3722544 0.18724781 -1966.7191 0 1558800 -1966.7191 -1966.7191 0.041413444 0.080799909 0.070642345 -0.027201921 -1966.7191 0 1558900 -1966.7191 -1966.7191 0.22316784 0.74108845 0.10102 -0.17260493 -1966.7191 0 1559000 -1966.7191 -1966.7191 0.053568605 0.016847592 0.041860041 0.10199818 -1966.7191 0 1559100 -1966.7191 -1966.7191 0.00047395035 -0.00017467561 -0.0010820001 0.0026785268 -1966.7191 0 1559170 -1966.7191 -1966.7191 1.3601245e-05 8.6199289e-06 3.0974805e-05 1.2090029e-06 -1966.7191 0 Loop time of 1.75772 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.60927752 -1966.71908571 -1966.71908571 Force two-norm initial, final = 19.4338 3.22839e-08 Force max component initial, final = 18.4176 2.69063e-08 Final line search alpha, max atom move = 1 2.69063e-08 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2536 | 1.2536 | 1.2536 | 0.0 | 71.32 Neigh | 0.25162 | 0.25162 | 0.25162 | 0.0 | 14.31 Comm | 0.066574 | 0.066574 | 0.066574 | 0.0 | 3.79 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.06 Other | | 0.1846 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 241 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 : 1559170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559170 -1965.6138 -1965.6138 6573.5676 -1803.6368 1574.6682 19949.671 -1965.6138 0 1559200 -1965.7015 -1965.7015 -826.98458 3010.2318 -4297.5567 -1193.6289 -1965.7015 0 1559300 -1965.7087 -1965.7087 285.58271 116.70435 410.24328 329.80048 -1965.7087 0 1559400 -1965.7088 -1965.7088 0.50972537 -10.96748 12.507184 -0.0105277 -1965.7088 0 1559500 -1965.7088 -1965.7088 -1.2492518 26.695809 -26.91566 -3.527904 -1965.7088 0 1559600 -1965.7088 -1965.7088 6.7912194 8.1121647 5.0534407 7.208053 -1965.7088 0 1559695 -1965.7088 -1965.7088 -0.067802212 -0.01706938 0.0097161513 -0.19605341 -1965.7088 0 Loop time of 1.03198 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.61375233 -1965.70876163 -1965.70876163 Force two-norm initial, final = 18.2487 0.00038562 Force max component initial, final = 17.3305 0.000170307 Final line search alpha, max atom move = 1 0.000170307 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67111 | 0.67111 | 0.67111 | 0.0 | 65.03 Neigh | 0.23491 | 0.23491 | 0.23491 | 0.0 | 22.76 Comm | 0.041967 | 0.041967 | 0.041967 | 0.0 | 4.07 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.08331 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1559695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559695 -1964.757 -1964.757 5701.3329 -1661.4309 1374.785 17390.645 -1964.757 0 1559700 -1964.8029 -1964.8029 -10437.874 -10403.952 -7544.3895 -13365.281 -1964.8029 0 1559800 -1964.8296 -1964.8296 283.09246 454.88445 37.122377 357.27056 -1964.8296 0 1559900 -1964.8301 -1964.8301 -9.9943236 -14.892268 -25.71619 10.625487 -1964.8301 0 1560000 -1964.8302 -1964.8302 2.5965052 1.1115209 3.747474 2.9305208 -1964.8302 0 1560100 -1964.8302 -1964.8302 4.971371 2.6457371 6.611401 5.656975 -1964.8302 0 1560200 -1964.8302 -1964.8302 -0.16252279 0.44705276 -1.006902 0.072280883 -1964.8302 0 1560300 -1964.8302 -1964.8302 0.010423207 -0.0024225362 -0.0042105414 0.037902698 -1964.8302 0 1560400 -1964.8302 -1964.8302 -4.5175733e-07 -4.2103039e-06 1.4320099e-06 1.423022e-06 -1964.8302 0 1560500 -1964.8302 -1964.8302 1.0765634e-08 -2.2791232e-08 2.9034785e-08 2.6053351e-08 -1964.8302 0 1560590 -1964.8302 -1964.8302 -2.3832229e-08 -2.6731132e-08 -6.7605023e-08 2.2839468e-08 -1964.8302 0 Loop time of 1.6211 on 1 procs for 895 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 = -1964.75703038 -1964.83015366 -1964.83015366 Force two-norm initial, final = 15.9168 7.50897e-11 Force max component initial, final = 15.1137 5.87733e-11 Final line search alpha, max atom move = 1 5.87733e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 72.33 Neigh | 0.24026 | 0.24026 | 0.24026 | 0.0 | 14.82 Comm | 0.062913 | 0.062913 | 0.062913 | 0.0 | 3.88 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.1443 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 217 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 : 1560590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560590 -1964.0492 -1964.0492 4699.2687 -1525.2766 1117.1438 14505.939 -1964.0492 0 1560600 -1964.0901 -1964.0901 2355.4518 5511.9811 88.778024 1465.5964 -1964.0901 0 1560700 -1964.1003 -1964.1003 97.783361 326.93096 -389.09187 355.51099 -1964.1003 0 1560800 -1964.1005 -1964.1005 -31.584478 -46.078114 -19.018107 -29.657212 -1964.1005 0 1560900 -1964.1005 -1964.1005 0.32174536 21.79751 -11.378163 -9.4541109 -1964.1005 0 1561000 -1964.1005 -1964.1005 -2.9678401 -0.23594536 -1.0109431 -7.6566319 -1964.1005 0 1561100 -1964.1005 -1964.1005 3.2386591 0.13085483 6.2013378 3.3837846 -1964.1005 0 1561200 -1964.1005 -1964.1005 -0.2033055 0.68708786 -1.2463947 -0.050609646 -1964.1005 0 1561300 -1964.1005 -1964.1005 -0.021696155 0.1046509 -0.01142997 -0.15830939 -1964.1005 0 1561400 -1964.1005 -1964.1005 0.01918252 0.0083936499 -0.036384167 0.085538077 -1964.1005 0 1561500 -1964.1005 -1964.1005 0.022330824 0.029680346 0.03026006 0.0070520647 -1964.1005 0 1561600 -1964.1005 -1964.1005 0.00011812426 9.9030456e-05 0.0002059361 4.9406221e-05 -1964.1005 0 1561700 -1964.1005 -1964.1005 -6.8262823e-07 1.0849274e-06 2.0818403e-07 -3.3409961e-06 -1964.1005 0 1561754 -1964.1005 -1964.1005 6.6703454e-08 -1.3850353e-07 7.9455225e-08 2.5915867e-07 -1964.1005 0 Loop time of 2.05235 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.04921042 -1964.10050112 -1964.10050112 Force two-norm initial, final = 13.2813 3.22464e-10 Force max component initial, final = 12.6115 2.2531e-10 Final line search alpha, max atom move = 1 2.2531e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5233 | 1.5233 | 1.5233 | 0.0 | 74.22 Neigh | 0.26302 | 0.26302 | 0.26302 | 0.0 | 12.82 Comm | 0.078087 | 0.078087 | 0.078087 | 0.0 | 3.80 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.02 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.06 Other | | 0.1864 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1561754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561754 -1963.494 -1963.494 3686.2203 -1234.3141 852.28626 11440.689 -1963.494 0 1561800 -1963.525 -1963.525 -72.562612 135.61257 -217.42163 -135.87878 -1963.525 0 1561900 -1963.5262 -1963.5262 -44.396202 -34.490138 5.4500023 -104.14847 -1963.5262 0 1562000 -1963.5262 -1963.5262 -3.8122226 -8.1538103 -6.276098 2.9932404 -1963.5262 0 1562100 -1963.5262 -1963.5262 -0.15470764 -2.2367907 -1.2219635 2.9946313 -1963.5262 0 1562200 -1963.5262 -1963.5262 0.17919188 0.093761289 0.33112001 0.11269435 -1963.5262 0 1562300 -1963.5262 -1963.5262 -0.0053474686 -0.010508213 0.12166446 -0.12719865 -1963.5262 0 1562395 -1963.5262 -1963.5262 0.0042502095 0.0081847832 0.0025948601 0.0019709851 -1963.5262 0 Loop time of 1.18042 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.49399818 -1963.52620061 -1963.52620061 Force two-norm initial, final = 10.4722 8.93241e-06 Force max component initial, final = 9.94977 7.12022e-06 Final line search alpha, max atom move = 1 7.12022e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80501 | 0.80501 | 0.80501 | 0.0 | 68.20 Neigh | 0.22973 | 0.22973 | 0.22973 | 0.0 | 19.46 Comm | 0.047317 | 0.047317 | 0.047317 | 0.0 | 4.01 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.05 Other | | 0.09758 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 213 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 : 1562395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562395 -1963.0893 -1963.0893 2639.0555 -1005.5732 611.28019 8311.4595 -1963.0893 0 1562400 -1963.0999 -1963.0999 -5376.8025 -5353.5972 -3912.453 -6864.3572 -1963.0999 0 1562500 -1963.1065 -1963.1065 126.91088 2.8725253 198.77258 179.08753 -1963.1065 0 1562600 -1963.1066 -1963.1066 27.229056 2.2110256 50.04797 29.428173 -1963.1066 0 1562700 -1963.1066 -1963.1066 -4.5671888 -5.4581191 -11.99567 3.7522233 -1963.1066 0 1562800 -1963.1066 -1963.1066 -0.72136617 0.12532342 -1.4203663 -0.86905567 -1963.1066 0 1562900 -1963.1066 -1963.1066 -0.27965998 -0.23214333 -0.2750045 -0.33183211 -1963.1066 0 1562956 -1963.1066 -1963.1066 -0.11936488 0.001233052 -0.11143157 -0.24789613 -1963.1066 0 Loop time of 1.06862 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.08934813 -1963.10660568 -1963.10660568 Force two-norm initial, final = 7.61692 0.000253618 Force max component initial, final = 7.2302 0.000215646 Final line search alpha, max atom move = 1 0.000215646 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7326 | 0.7326 | 0.7326 | 0.0 | 68.56 Neigh | 0.20192 | 0.20192 | 0.20192 | 0.0 | 18.90 Comm | 0.04249 | 0.04249 | 0.04249 | 0.0 | 3.98 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.05 Other | | 0.09091 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1562956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562956 -1962.8339 -1962.8339 1719.3367 -603.53706 426.97778 5334.5694 -1962.8339 0 1563000 -1962.8407 -1962.8407 -0.40289685 3.4072782 -64.352171 59.736202 -1962.8407 0 1563100 -1962.841 -1962.841 -25.35842 -73.937143 -30.192871 28.054755 -1962.841 0 1563200 -1962.841 -1962.841 3.8442992 -0.56469943 7.6426763 4.4549206 -1962.841 0 1563300 -1962.841 -1962.841 -3.9523134 -2.0098156 -5.9751469 -3.8719777 -1962.841 0 1563400 -1962.841 -1962.841 0.015325858 0.074681086 -0.040991996 0.012288484 -1962.841 0 1563500 -1962.841 -1962.841 0.019365945 -0.010424118 0.076350742 -0.0078287881 -1962.841 0 1563529 -1962.841 -1962.841 -0.067327198 -0.096204488 -0.086147651 -0.019629455 -1962.841 0 Loop time of 1.02795 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.83393389 -1962.84099509 -1962.84099509 Force two-norm initial, final = 4.88012 0.000120097 Force max component initial, final = 4.64146 8.37165e-05 Final line search alpha, max atom move = 1 8.37165e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73534 | 0.73534 | 0.73534 | 0.0 | 71.54 Neigh | 0.16159 | 0.16159 | 0.16159 | 0.0 | 15.72 Comm | 0.040104 | 0.040104 | 0.040104 | 0.0 | 3.90 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.09017 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 147 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 : 1563529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563529 -1962.7257 -1962.7257 752.88761 -177.21237 170.54495 2265.3302 -1962.7257 0 1563600 -1962.727 -1962.727 -0.30334283 17.209295 44.354635 -62.473959 -1962.727 0 1563700 -1962.727 -1962.727 -2.9415428 -2.5314571 -3.1090894 -3.184082 -1962.727 0 1563800 -1962.727 -1962.727 -0.96995438 0.23260108 -0.50524457 -2.6372197 -1962.727 0 1563900 -1962.727 -1962.727 0.026192256 -0.0087177224 -0.089668171 0.17696266 -1962.727 0 1564000 -1962.727 -1962.727 0.00067935248 0.0008786527 0.005167285 -0.0040078803 -1962.727 0 1564100 -1962.727 -1962.727 -0.00017410536 -0.00020231853 -0.0002800812 -3.9916339e-05 -1962.727 0 1564200 -1962.727 -1962.727 7.4031264e-05 2.4397536e-05 7.9960164e-05 0.00011773609 -1962.727 0 1564249 -1962.727 -1962.727 -3.6200173e-06 -8.2774628e-06 4.0169353e-06 -6.5995244e-06 -1962.727 0 Loop time of 1.22555 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.72573718 -1962.72704468 -1962.72704468 Force two-norm initial, final = 2.06619 1.10817e-08 Force max component initial, final = 1.97125 7.20332e-09 Final line search alpha, max atom move = 1 7.20332e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95827 | 0.95827 | 0.95827 | 0.0 | 78.19 Neigh | 0.097965 | 0.097965 | 0.097965 | 0.0 | 7.99 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 3.75 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Other | | 0.1223 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1564249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564249 -1962.7641 -1962.7641 -243.04187 56.346023 -28.492427 -756.9792 -1962.7641 0 1564300 -1962.7642 -1962.7642 2.5390499 3.0301108 7.1813447 -2.5943059 -1962.7642 0 1564400 -1962.7642 -1962.7642 -0.72625158 -0.5718481 2.1978392 -3.8047459 -1962.7642 0 1564500 -1962.7642 -1962.7642 0.30255334 2.295701 -0.79242148 -0.59561952 -1962.7642 0 1564600 -1962.7642 -1962.7642 -0.01910225 -0.010580786 -0.022857907 -0.023868056 -1962.7642 0 1564700 -1962.7642 -1962.7642 0.00028812458 0.00030124498 0.00043416518 0.0001289636 -1962.7642 0 1564800 -1962.7642 -1962.7642 -2.3440112e-06 3.9493024e-06 -9.2316046e-06 -1.7497313e-06 -1962.7642 0 1564900 -1962.7642 -1962.7642 7.3939719e-08 5.3691528e-09 7.3955293e-08 1.4249471e-07 -1962.7642 0 1564901 -1962.7642 -1962.7642 -8.1010601e-09 5.3354963e-09 -1.0073869e-08 -1.9564808e-08 -1962.7642 0 Loop time of 1.06098 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.76411344 -1962.76424688 -1962.76424688 Force two-norm initial, final = 0.685152 6.12917e-11 Force max component initial, final = 0.658746 1.70259e-11 Final line search alpha, max atom move = 1 1.70259e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8351 | 0.8351 | 0.8351 | 0.0 | 78.71 Neigh | 0.082076 | 0.082076 | 0.082076 | 0.0 | 7.74 Comm | 0.039657 | 0.039657 | 0.039657 | 0.0 | 3.74 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.06 Other | | 0.1033 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1564901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564901 -1962.9494 -1962.9494 -1104.7783 484.4894 -259.93908 -3538.8852 -1962.9494 0 1565000 -1962.9527 -1962.9527 -40.171094 -170.17196 27.774448 21.884231 -1962.9527 0 1565100 -1962.9527 -1962.9527 -0.047336311 -1.5419913 0.273101 1.1268813 -1962.9527 0 1565200 -1962.9527 -1962.9527 -1.490858 0.99716211 -3.5898161 -1.8799199 -1962.9527 0 1565300 -1962.9527 -1962.9527 -0.20491938 -0.12713096 -0.43864143 -0.048985738 -1962.9527 0 1565400 -1962.9527 -1962.9527 0.0050651285 0.0036042738 -0.00025619488 0.011847307 -1962.9527 0 1565500 -1962.9527 -1962.9527 0.0029223256 0.0036297039 0.0027532489 0.0023840241 -1962.9527 0 1565600 -1962.9527 -1962.9527 3.914361e-05 -0.00022584064 0.00015263933 0.00019063214 -1962.9527 0 1565609 -1962.9527 -1962.9527 6.8603454e-06 -0.0014635877 0.0018600349 -0.00037586615 -1962.9527 0 Loop time of 1.19229 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.94935856 -1962.95270725 -1962.95270725 Force two-norm initial, final = 3.24825 2.13236e-06 Force max component initial, final = 3.07959 1.61851e-06 Final line search alpha, max atom move = 1 1.61851e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92636 | 0.92636 | 0.92636 | 0.0 | 77.70 Neigh | 0.10371 | 0.10371 | 0.10371 | 0.0 | 8.70 Comm | 0.045083 | 0.045083 | 0.045083 | 0.0 | 3.78 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.07 Other | | 0.1162 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1565609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565609 -1963.2821 -1963.2821 -2015.7853 753.52915 -464.70495 -6336.1802 -1963.2821 0 1565700 -1963.2929 -1963.2929 -30.69202 -47.870473 6.7879913 -50.993579 -1963.2929 0 1565800 -1963.293 -1963.293 -8.5333388 -2.9486963 -2.4842733 -20.167047 -1963.293 0 1565900 -1963.293 -1963.293 0.38948417 -1.1056865 1.5146687 0.75947029 -1963.293 0 1566000 -1963.293 -1963.293 -0.83842959 -1.0683943 -0.66552917 -0.78136534 -1963.293 0 1566100 -1963.293 -1963.293 -0.00035009988 0.1079465 0.062776973 -0.17177377 -1963.293 0 1566200 -1963.293 -1963.293 -0.081003136 0.1513058 0.1334351 -0.52775031 -1963.293 0 1566300 -1963.293 -1963.293 0.074591638 0.17050504 0.12463475 -0.07136487 -1963.293 0 1566400 -1963.293 -1963.293 0.00014628721 0.0005311619 0.0012427181 -0.0013350184 -1963.293 0 1566500 -1963.293 -1963.293 -0.00044944788 -0.0068152086 0.010001137 -0.004534272 -1963.293 0 1566600 -1963.293 -1963.293 -2.1659357e-05 0.00052616555 -0.00019630314 -0.00039484048 -1963.293 0 1566688 -1963.293 -1963.293 -0.00020191716 0.00018533729 -0.00066497969 -0.00012610906 -1963.293 0 Loop time of 1.7476 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.28213995 -1963.29302872 -1963.29302872 Force two-norm initial, final = 5.80232 6.13736e-07 Force max component initial, final = 5.51337 5.78544e-07 Final line search alpha, max atom move = 1 5.78544e-07 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3667 | 1.3667 | 1.3667 | 0.0 | 78.20 Neigh | 0.14413 | 0.14413 | 0.14413 | 0.0 | 8.25 Comm | 0.06638 | 0.06638 | 0.06638 | 0.0 | 3.80 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.07 Other | | 0.169 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1566688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566688 -1963.7647 -1963.7647 -2958.8261 954.18517 -730.28436 -9100.3792 -1963.7647 0 1566700 -1963.7829 -1963.7829 71.276631 337.70803 0.29625834 -124.1744 -1963.7829 0 1566800 -1963.7874 -1963.7874 238.69084 -27.665564 -35.814059 779.55215 -1963.7874 0 1566900 -1963.7874 -1963.7874 1.9673939 1.0097934 2.6510915 2.2412967 -1963.7874 0 1567000 -1963.7874 -1963.7874 -1.2402645 -10.033538 5.6546745 0.65806999 -1963.7874 0 1567100 -1963.7874 -1963.7874 -0.043893 -0.055828604 -0.053862972 -0.021987423 -1963.7874 0 1567200 -1963.7874 -1963.7874 0.0032714271 -0.025025107 0.052432768 -0.017593379 -1963.7874 0 1567300 -1963.7874 -1963.7874 0.04073539 0.047900114 0.01378624 0.060519816 -1963.7874 0 1567400 -1963.7874 -1963.7874 0.00065260051 0.022043781 -0.0065873947 -0.013498585 -1963.7874 0 1567500 -1963.7874 -1963.7874 4.3980326e-06 9.7790171e-05 -6.1244108e-06 -7.8471663e-05 -1963.7874 0 1567600 -1963.7874 -1963.7874 2.9586511e-07 1.0192314e-07 1.7759752e-07 6.0807467e-07 -1963.7874 0 1567602 -1963.7874 -1963.7874 2.0183488e-08 7.3765053e-08 6.5419318e-08 -7.8633908e-08 -1963.7874 0 Loop time of 1.50783 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.76474683 -1963.78742127 -1963.78742127 Force two-norm initial, final = 8.32207 1.68193e-10 Force max component initial, final = 7.91738 6.84121e-11 Final line search alpha, max atom move = 1 6.84121e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1374 | 1.1374 | 1.1374 | 0.0 | 75.43 Neigh | 0.17255 | 0.17255 | 0.17255 | 0.0 | 11.44 Comm | 0.05787 | 0.05787 | 0.05787 | 0.0 | 3.84 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.1388 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1567602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567602 -1964.3993 -1964.3993 -3780.3988 1189.6322 -865.93516 -11664.894 -1964.3993 0 1567700 -1964.4372 -1964.4372 66.058083 30.099176 46.784504 121.29057 -1964.4372 0 1567800 -1964.4374 -1964.4374 -3.7098799 -7.2034028 -7.1039803 3.1777434 -1964.4374 0 1567900 -1964.4374 -1964.4374 -2.9898631 -11.467587 4.0236301 -1.5256327 -1964.4374 0 1568000 -1964.4374 -1964.4374 0.560385 2.8136267 -1.4050527 0.27258097 -1964.4374 0 1568100 -1964.4374 -1964.4374 -2.4597336 -4.3893864 -1.7278828 -1.2619316 -1964.4374 0 1568200 -1964.4374 -1964.4374 -0.013437442 -0.073994659 0.055979675 -0.022297342 -1964.4374 0 1568300 -1964.4374 -1964.4374 -0.00060295121 -0.00029745665 -0.0010635395 -0.00044785746 -1964.4374 0 1568400 -1964.4374 -1964.4374 -2.5236223e-07 -6.9613802e-07 6.4134752e-08 -1.2508342e-07 -1964.4374 0 1568500 -1964.4374 -1964.4374 -9.6681374e-08 -1.2847422e-07 -2.1549667e-07 5.392677e-08 -1964.4374 0 1568519 -1964.4374 -1964.4374 5.5597013e-09 7.0557176e-08 -3.9018335e-08 -1.4859737e-08 -1964.4374 0 Loop time of 1.59022 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.39926108 -1964.43742228 -1964.43742228 Force two-norm initial, final = 10.6633 8.20501e-11 Force max component initial, final = 10.1462 6.13508e-11 Final line search alpha, max atom move = 1 6.13508e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1601 | 1.1601 | 1.1601 | 0.0 | 72.95 Neigh | 0.22227 | 0.22227 | 0.22227 | 0.0 | 13.98 Comm | 0.062386 | 0.062386 | 0.062386 | 0.0 | 3.92 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.06 Other | | 0.1443 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1568519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568519 -1965.1848 -1965.1848 -4571.1195 1327.8862 -1085.6224 -13955.622 -1965.1848 0 1568600 -1965.24 -1965.24 33.359496 79.489715 -20.795308 41.384082 -1965.24 0 1568700 -1965.241 -1965.241 -2.3353676 -32.530507 -7.5447399 33.069144 -1965.241 0 1568800 -1965.241 -1965.241 11.144222 -5.2206373 29.66046 8.9928442 -1965.241 0 1568900 -1965.241 -1965.241 -14.494994 -22.291337 -10.90061 -10.293034 -1965.241 0 1569000 -1965.241 -1965.241 2.2374923 2.4490316 4.472738 -0.20929277 -1965.241 0 1569100 -1965.241 -1965.241 0.40470547 0.12689596 0.63800469 0.44921575 -1965.241 0 1569200 -1965.241 -1965.241 -0.051608606 -0.58801539 0.82940443 -0.39621486 -1965.241 0 1569300 -1965.241 -1965.241 -0.041566318 0.11795338 0.057553583 -0.30020592 -1965.241 0 1569354 -1965.241 -1965.241 -0.014502276 -0.12478415 0.19671556 -0.11543824 -1965.241 0 Loop time of 1.52242 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.18482382 -1965.24100464 -1965.24100464 Force two-norm initial, final = 12.7624 0.000240187 Force max component initial, final = 12.1351 0.000171001 Final line search alpha, max atom move = 1 0.000171001 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1018 | 1.1018 | 1.1018 | 0.0 | 72.37 Neigh | 0.22003 | 0.22003 | 0.22003 | 0.0 | 14.45 Comm | 0.060019 | 0.060019 | 0.060019 | 0.0 | 3.94 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.06 Other | | 0.1394 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1569354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569354 -1966.1112 -1966.1112 -5211.1921 1508.7498 -1213.2535 -15929.073 -1966.1112 0 1569400 -1966.1835 -1966.1835 -144.53666 153.16274 -316.53219 -270.24054 -1966.1835 0 1569500 -1966.1862 -1966.1862 62.865576 131.57794 133.16256 -76.143765 -1966.1862 0 1569600 -1966.1864 -1966.1864 -2.9192942 -3.0120972 -7.8083162 2.0625307 -1966.1864 0 1569700 -1966.1864 -1966.1864 -26.064852 -17.661616 -20.148877 -40.384061 -1966.1864 0 1569800 -1966.1864 -1966.1864 0.069984981 0.053500677 0.089000417 0.067453849 -1966.1864 0 1569900 -1966.1864 -1966.1864 -0.0028568605 0.00089802942 -0.0057543484 -0.0037142626 -1966.1864 0 1570000 -1966.1864 -1966.1864 -0.00020108486 -3.4258478e-05 -0.00018146504 -0.00038753106 -1966.1864 0 1570100 -1966.1864 -1966.1864 1.0827802e-06 9.3335885e-07 1.1183541e-06 1.1966276e-06 -1966.1864 0 1570200 -1966.1864 -1966.1864 1.2483403e-07 1.9265428e-07 5.6046404e-08 1.258014e-07 -1966.1864 0 1570266 -1966.1864 -1966.1864 2.8157544e-08 2.4480835e-08 2.4589019e-08 3.5402777e-08 -1966.1864 0 Loop time of 1.66816 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.11115311 -1966.18637034 -1966.18637034 Force two-norm initial, final = 14.5747 5.77047e-11 Force max component initial, final = 13.8463 3.07746e-11 Final line search alpha, max atom move = 1 3.07746e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2019 | 1.2019 | 1.2019 | 0.0 | 72.05 Neigh | 0.24663 | 0.24663 | 0.24663 | 0.0 | 14.78 Comm | 0.066118 | 0.066118 | 0.066118 | 0.0 | 3.96 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.06 Other | | 0.1523 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1570266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570266 -1967.1553 -1967.1553 -5777.356 1516.5761 -1311.2217 -17537.422 -1967.1553 0 1570300 -1967.2396 -1967.2396 55.19214 344.38939 296.54947 -475.36244 -1967.2396 0 1570400 -1967.2472 -1967.2472 -23.7409 -41.510486 41.526848 -71.239061 -1967.2472 0 1570500 -1967.2473 -1967.2473 -1.3333298 4.6668867 -70.422881 61.756005 -1967.2473 0 1570600 -1967.2473 -1967.2473 2.5549825 -0.42594984 -1.0902452 9.1811427 -1967.2473 0 1570700 -1967.2473 -1967.2473 -0.68344077 -1.0882888 -0.26502855 -0.697005 -1967.2473 0 1570800 -1967.2473 -1967.2473 -0.0056047766 -0.0048781839 -0.0011794451 -0.010756701 -1967.2473 0 1570900 -1967.2473 -1967.2473 -0.00039465341 -0.00012000912 -0.0015700848 0.00050613374 -1967.2473 0 1570957 -1967.2473 -1967.2473 -0.0026726993 -0.00357738 -0.0057750069 0.0013342889 -1967.2473 0 Loop time of 1.32237 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.15526451 -1967.24727645 -1967.24727645 Force two-norm initial, final = 16.0318 6.21139e-06 Force max component initial, final = 15.2383 5.01605e-06 Final line search alpha, max atom move = 1 5.01605e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93679 | 0.93679 | 0.93679 | 0.0 | 70.84 Neigh | 0.21094 | 0.21094 | 0.21094 | 0.0 | 15.95 Comm | 0.052476 | 0.052476 | 0.052476 | 0.0 | 3.97 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.06 Other | | 0.1212 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1570957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570957 -1968.2699 -1968.2699 -5985.5228 1440.5508 -1408.8709 -17988.248 -1968.2699 0 1571000 -1968.363 -1968.363 -1114.7137 594.90625 -3492.5095 -446.53768 -1968.363 0 1571100 -1968.3694 -1968.3694 56.830914 11.994607 104.14861 54.349527 -1968.3694 0 1571200 -1968.3697 -1968.3697 -282.07618 -309.3559 -420.97604 -115.8966 -1968.3697 0 1571300 -1968.3697 -1968.3697 -10.032867 -44.88965 -7.8104166 22.601467 -1968.3697 0 1571400 -1968.3697 -1968.3697 -1.5061255 1.2246624 -5.1701068 -0.57293213 -1968.3697 0 1571500 -1968.3697 -1968.3697 1.8797887 0.84325449 2.2202804 2.5758313 -1968.3697 0 1571600 -1968.3697 -1968.3697 0.04080651 0.052883347 0.024089452 0.04544673 -1968.3697 0 1571700 -1968.3697 -1968.3697 0.0085787562 0.0085110685 0.0083062085 0.0089189916 -1968.3697 0 1571789 -1968.3697 -1968.3697 2.2160442e-06 2.3502574e-06 2.6164276e-06 1.6814475e-06 -1968.3697 0 Loop time of 1.51401 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.26988825 -1968.36967407 -1968.36967407 Force two-norm initial, final = 16.46 3.87223e-09 Force max component initial, final = 15.6233 2.2716e-09 Final line search alpha, max atom move = 1 2.2716e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0644 | 1.0644 | 1.0644 | 0.0 | 70.30 Neigh | 0.2541 | 0.2541 | 0.2541 | 0.0 | 16.78 Comm | 0.06025 | 0.06025 | 0.06025 | 0.0 | 3.98 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.06 Other | | 0.1342 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1571789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571789 -1969.3646 -1969.3646 -5733.9654 1288.0562 -1407.0177 -17082.935 -1969.3646 0 1571800 -1969.4371 -1969.4371 -2599.1102 1.5013658 -5884.7031 -1914.129 -1969.4371 0 1571900 -1969.4556 -1969.4556 6.8280928 24.79354 220.481 -224.79026 -1969.4556 0 1572000 -1969.4562 -1969.4562 5.8620883 1.9851815 6.9917117 8.6093716 -1969.4562 0 1572100 -1969.4562 -1969.4562 0.12712168 1.4800076 -4.6032491 3.5046065 -1969.4562 0 1572200 -1969.4562 -1969.4562 -12.728805 -16.32092 -10.967468 -10.898027 -1969.4562 0 1572300 -1969.4562 -1969.4562 -0.56707014 0.11128063 -1.715071 -0.097420015 -1969.4562 0 1572400 -1969.4562 -1969.4562 -0.0072661728 0.40425797 -0.47065614 0.044599657 -1969.4562 0 1572500 -1969.4562 -1969.4562 -0.30027019 0.10365822 -0.66665254 -0.33781624 -1969.4562 0 1572600 -1969.4562 -1969.4562 -0.0004929442 -0.0012047625 -0.00088263809 0.00060856801 -1969.4562 0 1572700 -1969.4562 -1969.4562 -3.5925734e-05 3.2056901e-05 -3.8135045e-05 -0.00010169906 -1969.4562 0 1572800 -1969.4562 -1969.4562 1.2477284e-06 3.3109107e-06 3.9897932e-07 3.3295171e-08 -1969.4562 0 1572850 -1969.4562 -1969.4562 -3.7158329e-06 -4.2071734e-06 -2.7300874e-06 -4.2102379e-06 -1969.4562 0 Loop time of 1.79467 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 = -1969.3645929 -1969.4562157 -1969.4562157 Force two-norm initial, final = 15.6451 5.71886e-09 Force max component initial, final = 14.8306 3.65537e-09 Final line search alpha, max atom move = 1 3.65537e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3663 | 1.3663 | 1.3663 | 0.0 | 76.13 Neigh | 0.18706 | 0.18706 | 0.18706 | 0.0 | 10.42 Comm | 0.06874 | 0.06874 | 0.06874 | 0.0 | 3.83 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.06 Other | | 0.1713 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1572850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572850 -1970.2981 -1970.2981 -4866.8871 896.82043 -1154.6466 -14342.835 -1970.2981 0 1572900 -1970.3592 -1970.3592 294.0804 -820.90628 982.57502 720.57245 -1970.3592 0 1573000 -1970.3614 -1970.3614 87.367219 150.74532 70.421897 40.934439 -1970.3614 0 1573100 -1970.3615 -1970.3615 -3.0068936 29.55663 -21.474249 -17.103061 -1970.3615 0 1573200 -1970.3615 -1970.3615 -3.6549589 -4.2856006 -4.4502305 -2.2290455 -1970.3615 0 1573300 -1970.3615 -1970.3615 1.7938064 1.0450757 4.0197047 0.31663893 -1970.3615 0 1573400 -1970.3615 -1970.3615 -0.14932729 -0.13874623 -0.1277169 -0.18151874 -1970.3615 0 1573500 -1970.3615 -1970.3615 0.00074745959 -0.0059273061 -0.0030918558 0.011261541 -1970.3615 0 1573600 -1970.3615 -1970.3615 2.7962942e-06 6.5446503e-06 -7.1243013e-07 2.5566625e-06 -1970.3615 0 1573641 -1970.3615 -1970.3615 2.1205509e-07 7.457226e-07 2.2882149e-07 -3.3837881e-07 -1970.3615 0 Loop time of 1.40527 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 = -1970.29807949 -1970.36147575 -1970.36147575 Force two-norm initial, final = 13.1193 8.08809e-10 Force max component initial, final = 12.4467 6.46839e-10 Final line search alpha, max atom move = 1 6.46839e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 71.78 Neigh | 0.21413 | 0.21413 | 0.21413 | 0.0 | 15.24 Comm | 0.055374 | 0.055374 | 0.055374 | 0.0 | 3.94 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.126 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1573641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573641 -1970.8883 -1970.8883 -3000.2752 434.27917 -659.83776 -8775.2671 -1970.8883 0 1573700 -1970.9108 -1970.9108 -117.05018 -156.21997 -157.51931 -37.41126 -1970.9108 0 1573800 -1970.9119 -1970.9119 -14.757759 -10.428761 -22.242021 -11.602495 -1970.9119 0 1573900 -1970.9119 -1970.9119 -1.9272405 -8.805021 -0.6154526 3.6387521 -1970.9119 0 1574000 -1970.9119 -1970.9119 0.47481445 -0.20649714 1.5603773 0.070563228 -1970.9119 0 1574100 -1970.9119 -1970.9119 -0.029853966 -0.0044010379 -0.13809713 0.052936266 -1970.9119 0 1574200 -1970.9119 -1970.9119 -0.026505632 -0.00072873945 0.066541515 -0.14532967 -1970.9119 0 1574300 -1970.9119 -1970.9119 0.009847177 -0.015780651 0.15196157 -0.10663939 -1970.9119 0 1574400 -1970.9119 -1970.9119 0.0050098305 0.0091216839 0.0028706382 0.0030371693 -1970.9119 0 1574500 -1970.9119 -1970.9119 3.9873119e-06 4.003372e-05 4.0758536e-05 -6.883032e-05 -1970.9119 0 1574600 -1970.9119 -1970.9119 1.3684344e-06 1.6440303e-06 1.2904093e-06 1.1708636e-06 -1970.9119 0 1574609 -1970.9119 -1970.9119 -4.2445712e-07 -6.8070244e-07 -3.6304086e-07 -2.2962807e-07 -1970.9119 0 Loop time of 1.56968 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.88833853 -1970.91193676 -1970.91193676 Force two-norm initial, final = 8.02867 7.94813e-10 Force max component initial, final = 7.61268 5.90356e-10 Final line search alpha, max atom move = 1 5.90356e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.18 | 1.18 | 1.18 | 0.0 | 75.17 Neigh | 0.1849 | 0.1849 | 0.1849 | 0.0 | 11.78 Comm | 0.06037 | 0.06037 | 0.06037 | 0.0 | 3.85 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.06 Other | | 0.1432 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1574609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574609 -1970.9749 -1970.9749 -330.67035 -50.210224 84.740495 -1026.5413 -1970.9749 0 1574700 -1970.9752 -1970.9752 -35.224997 -0.66376944 -57.767821 -47.2434 -1970.9752 0 1574800 -1970.9753 -1970.9753 -1.9407314 -0.84500528 -1.8509292 -3.1262598 -1970.9753 0 1574900 -1970.9753 -1970.9753 0.053815954 0.82732383 -0.40769418 -0.25818179 -1970.9753 0 1575000 -1970.9753 -1970.9753 -0.0042229093 -0.0105158 0.00070468614 -0.0028576146 -1970.9753 0 1575100 -1970.9753 -1970.9753 7.0081403e-05 7.3688973e-05 7.7729455e-05 5.8825782e-05 -1970.9753 0 1575200 -1970.9753 -1970.9753 -1.0223958e-07 -1.6364805e-07 -2.3156927e-07 8.8498569e-08 -1970.9753 0 1575252 -1970.9753 -1970.9753 1.9424843e-07 1.5494296e-07 2.0292692e-07 2.2487541e-07 -1970.9753 0 Loop time of 1.07611 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.97493041 -1970.97525084 -1970.97525084 Force two-norm initial, final = 0.942292 2.97104e-10 Force max component initial, final = 0.89037 1.95047e-10 Final line search alpha, max atom move = 1 1.95047e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84127 | 0.84127 | 0.84127 | 0.0 | 78.18 Neigh | 0.088524 | 0.088524 | 0.088524 | 0.0 | 8.23 Comm | 0.04017 | 0.04017 | 0.04017 | 0.0 | 3.73 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.06 Other | | 0.1053 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1575252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575252 -1970.5227 -1970.5227 2540.0821 -686.22387 851.78046 7454.6898 -1970.5227 0 1575300 -1970.5377 -1970.5377 -210.86855 -196.81867 -21.477312 -414.30966 -1970.5377 0 1575400 -1970.5383 -1970.5383 -12.056278 -0.70415661 -4.2118237 -31.252854 -1970.5383 0 1575500 -1970.5383 -1970.5383 10.011155 15.664396 10.687651 3.6814176 -1970.5383 0 1575600 -1970.5383 -1970.5383 -0.76942642 1.4456328 -7.2684046 3.5144926 -1970.5383 0 1575700 -1970.5383 -1970.5383 0.014230515 -0.4085538 -0.073651312 0.52489666 -1970.5383 0 1575800 -1970.5383 -1970.5383 0.24323756 0.35612404 0.38367478 -0.010086124 -1970.5383 0 1575900 -1970.5383 -1970.5383 -0.22604946 -0.12366183 -0.44488895 -0.10959761 -1970.5383 0 1576000 -1970.5383 -1970.5383 0.29662568 0.38505342 0.3043027 0.20052094 -1970.5383 0 1576100 -1970.5383 -1970.5383 0.00078692323 -0.00065798986 0.000562236 0.0024565235 -1970.5383 0 1576200 -1970.5383 -1970.5383 1.7562484e-05 8.2778642e-07 3.1946866e-05 1.99128e-05 -1970.5383 0 1576300 -1970.5383 -1970.5383 7.2820512e-07 1.8843895e-06 -1.0485854e-08 3.1071177e-07 -1970.5383 0 1576380 -1970.5383 -1970.5383 5.4303168e-08 2.7050666e-08 3.220307e-09 1.3263853e-07 -1970.5383 0 Loop time of 1.91192 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.52272783 -1970.53828401 -1970.53828401 Force two-norm initial, final = 6.86294 1.30823e-10 Force max component initial, final = 6.46569 1.15037e-10 Final line search alpha, max atom move = 1 1.15037e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 77.45 Neigh | 0.16792 | 0.16792 | 0.16792 | 0.0 | 8.78 Comm | 0.073037 | 0.073037 | 0.073037 | 0.0 | 3.82 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.07 Other | | 0.1886 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1576380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576380 -1969.6586 -1969.6586 4859.3779 -1400.8302 1468.4425 14510.522 -1969.6586 0 1576400 -1969.7093 -1969.7093 -1649.3932 1662.3882 -4129.9117 -2480.6561 -1969.7093 0 1576500 -1969.7153 -1969.7153 -29.253194 -38.259651 -16.050535 -33.449396 -1969.7153 0 1576600 -1969.7154 -1969.7154 -41.861472 -85.873254 -2.5874525 -37.12371 -1969.7154 0 1576700 -1969.7154 -1969.7154 0.63133699 4.0482557 0.15958018 -2.3138249 -1969.7154 0 1576800 -1969.7154 -1969.7154 1.9072076 -5.5839951 8.7948789 2.5107391 -1969.7154 0 1576900 -1969.7154 -1969.7154 0.0010675455 0.0008700654 0.00091878112 0.0014137898 -1969.7154 0 1576948 -1969.7154 -1969.7154 2.0085295e-05 3.2115084e-06 6.6991452e-05 -9.947074e-06 -1969.7154 0 Loop time of 1.06296 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.65859125 -1969.7153644 -1969.7153644 Force two-norm initial, final = 13.3527 3.92229e-07 Force max component initial, final = 12.5873 9.19843e-08 Final line search alpha, max atom move = 1 9.19843e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72269 | 0.72269 | 0.72269 | 0.0 | 67.99 Neigh | 0.20475 | 0.20475 | 0.20475 | 0.0 | 19.26 Comm | 0.043109 | 0.043109 | 0.043109 | 0.0 | 4.06 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.06 Other | | 0.09163 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1576948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576948 -1968.5859 -1968.5859 6419.4003 -1658.8425 1849.412 19067.631 -1968.5859 0 1577000 -1968.6765 -1968.6765 -1739.5399 -2712.6341 393.72136 -2899.707 -1968.6765 0 1577100 -1968.6788 -1968.6788 -14.672252 -14.711893 17.341119 -46.645982 -1968.6788 0 1577200 -1968.6788 -1968.6788 -36.361327 -70.947129 -20.197334 -17.93952 -1968.6788 0 1577300 -1968.6788 -1968.6788 -2.1771684 -2.5023503 2.3230078 -6.3521628 -1968.6788 0 1577400 -1968.6788 -1968.6788 -0.22923569 -0.28837497 -0.1088582 -0.29047391 -1968.6788 0 1577500 -1968.6788 -1968.6788 -0.043417964 -0.13505941 -0.063817455 0.06862297 -1968.6788 0 1577600 -1968.6788 -1968.6788 0.00029924518 0.00260798 -0.00024476411 -0.0014654803 -1968.6788 0 1577700 -1968.6788 -1968.6788 2.8993439e-06 2.7089066e-06 3.1206409e-06 2.8684842e-06 -1968.6788 0 1577763 -1968.6788 -1968.6788 -7.1220248e-08 -1.877664e-07 -1.7210884e-08 -8.6834536e-09 -1968.6788 0 Loop time of 1.43807 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.58586497 -1968.67884426 -1968.67884426 Force two-norm initial, final = 17.5072 1.73902e-10 Force max component initial, final = 16.5453 1.63013e-10 Final line search alpha, max atom move = 1 1.63013e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0221 | 1.0221 | 1.0221 | 0.0 | 71.07 Neigh | 0.22995 | 0.22995 | 0.22995 | 0.0 | 15.99 Comm | 0.057394 | 0.057394 | 0.057394 | 0.0 | 3.99 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.06 Other | | 0.1276 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1577763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577763 -1967.4741 -1967.4741 6919.9355 -1956.674 1987.2442 20729.236 -1967.4741 0 1577800 -1967.5752 -1967.5752 374.32122 182.25521 -449.16775 1389.8762 -1967.5752 0 1577900 -1967.5806 -1967.5806 -161.13626 -239.76029 -171.36152 -72.286953 -1967.5806 0 1578000 -1967.5807 -1967.5807 4.2541927 11.473882 20.566285 -19.277589 -1967.5807 0 1578100 -1967.5807 -1967.5807 1.5095987 18.585737 -15.851136 1.7941951 -1967.5807 0 1578200 -1967.5807 -1967.5807 -2.6695396 -6.0811313 -3.6945974 1.7671098 -1967.5807 0 1578300 -1967.5807 -1967.5807 -0.01757057 0.14446459 -0.1733326 -0.023843699 -1967.5807 0 1578400 -1967.5807 -1967.5807 0.00139608 -0.023654627 -0.30270005 0.33054292 -1967.5807 0 1578500 -1967.5807 -1967.5807 0.0012644198 0.001266087 0.0011617626 0.0013654098 -1967.5807 0 1578516 -1967.5807 -1967.5807 6.2876173e-05 3.1236966e-05 1.3394122e-05 0.00014399743 -1967.5807 0 Loop time of 1.34833 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.47405909 -1967.5806706 -1967.5806706 Force two-norm initial, final = 19.03 2.60521e-07 Force max component initial, final = 17.994 1.24989e-07 Final line search alpha, max atom move = 1 1.24989e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96658 | 0.96658 | 0.96658 | 0.0 | 71.69 Neigh | 0.20761 | 0.20761 | 0.20761 | 0.0 | 15.40 Comm | 0.053207 | 0.053207 | 0.053207 | 0.0 | 3.95 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.06 Other | | 0.1199 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1578516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578516 -1968.1943 -1968.1943 -3628.7276 -753.99899 562.22725 -10694.411 -1968.1943 0 1578600 -1968.2269 -1968.2269 246.76404 489.51243 -330.8169 581.59659 -1968.2269 0 1578700 -1968.2279 -1968.2279 -1.3521902 -2.8774313 3.8931809 -5.0723202 -1968.2279 0 1578800 -1968.2279 -1968.2279 2.136558 -10.0359 17.296001 -0.85042629 -1968.2279 0 1578900 -1968.2279 -1968.2279 6.6814946 5.238423 12.958245 1.8478159 -1968.2279 0 1579000 -1968.2279 -1968.2279 0.01126368 0.048627147 -0.0081707079 -0.0066653985 -1968.2279 0 1579100 -1968.2279 -1968.2279 0.027166268 0.028423512 0.026665825 0.026409465 -1968.2279 0 1579200 -1968.2279 -1968.2279 0.0088017118 0.019198863 -0.0090452899 0.016251562 -1968.2279 0 1579300 -1968.2279 -1968.2279 -1.261229e-05 8.9626833e-05 -9.6766566e-05 -3.0697138e-05 -1968.2279 0 1579400 -1968.2279 -1968.2279 -2.6937221e-06 -3.7034233e-06 -5.9555133e-06 1.5777704e-06 -1968.2279 0 1579430 -1968.2279 -1968.2279 -2.0431026e-07 -3.0820373e-07 -1.5927219e-08 -2.8879982e-07 -1968.2279 0 Loop time of 1.6268 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.19434776 -1968.22789776 -1968.22789776 Force two-norm initial, final = 9.76574 4.27743e-10 Force max component initial, final = 9.28714 2.67582e-10 Final line search alpha, max atom move = 1 2.67582e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1861 | 1.1861 | 1.1861 | 0.0 | 72.91 Neigh | 0.22762 | 0.22762 | 0.22762 | 0.0 | 13.99 Comm | 0.063236 | 0.063236 | 0.063236 | 0.0 | 3.89 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.06 Other | | 0.1487 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 203 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 : 1579430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579430 -1967.1055 -1967.1055 6446.8501 -2276.2973 2209.6804 19407.167 -1967.1055 0 1579500 -1967.1969 -1967.1969 -782.32959 -1704.3246 463.8671 -1106.5313 -1967.1969 0 1579600 -1967.1993 -1967.1993 56.203762 187.21542 -83.356441 64.752312 -1967.1993 0 1579700 -1967.1993 -1967.1993 25.399009 20.766701 43.682674 11.747651 -1967.1993 0 1579800 -1967.1993 -1967.1993 2.7113125 2.4317403 2.4331654 3.2690318 -1967.1993 0 1579900 -1967.1993 -1967.1993 -0.12544856 -0.038532577 2.3055774 -2.6433905 -1967.1993 0 1580000 -1967.1993 -1967.1993 -0.10613504 -0.11392212 -0.097567907 -0.10691508 -1967.1993 0 1580084 -1967.1993 -1967.1993 0.029062264 0.042506062 0.022926284 0.021754447 -1967.1993 0 Loop time of 1.25994 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.10552743 -1967.19929501 -1967.19929501 Force two-norm initial, final = 17.8843 5.55893e-05 Force max component initial, final = 16.8492 3.69225e-05 Final line search alpha, max atom move = 1 3.69225e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85789 | 0.85789 | 0.85789 | 0.0 | 68.09 Neigh | 0.24072 | 0.24072 | 0.24072 | 0.0 | 19.11 Comm | 0.051143 | 0.051143 | 0.051143 | 0.0 | 4.06 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.1093 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 214 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 : 1580084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580084 -1966.1804 -1966.1804 5976.8777 -2071.969 1962.3806 18040.221 -1966.1804 0 1580100 -1966.2495 -1966.2495 3234.465 5174.5855 -1668.1078 6196.9171 -1966.2495 0 1580200 -1966.2601 -1966.2601 -88.670234 -1.7800301 -151.90883 -112.32185 -1966.2601 0 1580300 -1966.2603 -1966.2603 -38.095799 68.944083 -56.66513 -126.56635 -1966.2603 0 1580400 -1966.2604 -1966.2604 1.6711193 3.7862449 -1.6787589 2.905872 -1966.2604 0 1580500 -1966.2604 -1966.2604 -0.065496496 -0.25285118 -0.14575012 0.20211182 -1966.2604 0 1580600 -1966.2604 -1966.2604 0.059560357 0.05809456 0.053215419 0.067371092 -1966.2604 0 1580700 -1966.2604 -1966.2604 -0.0059937406 0.00040763583 0.042879122 -0.06126798 -1966.2604 0 1580800 -1966.2604 -1966.2604 0.0019044496 0.0020183249 0.0015912706 0.0021037534 -1966.2604 0 1580900 -1966.2604 -1966.2604 1.8568919e-06 5.5669141e-06 4.5237156e-07 -4.4860998e-07 -1966.2604 0 1581000 -1966.2604 -1966.2604 3.9475327e-09 -4.8836936e-08 2.5013439e-08 3.5666095e-08 -1966.2604 0 1581013 -1966.2604 -1966.2604 -7.4163029e-08 -9.8353385e-08 -8.024922e-08 -4.3886481e-08 -1966.2604 0 Loop time of 1.64367 on 1 procs for 929 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 = -1966.18035144 -1966.26036149 -1966.26036149 Force two-norm initial, final = 16.5978 1.43267e-10 Force max component initial, final = 15.6687 8.54639e-11 Final line search alpha, max atom move = 1 8.54639e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1671 | 1.1671 | 1.1671 | 0.0 | 71.01 Neigh | 0.25501 | 0.25501 | 0.25501 | 0.0 | 15.51 Comm | 0.062127 | 0.062127 | 0.062127 | 0.0 | 3.78 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.06 Other | | 0.1582 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 198 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 : 1581013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581013 -1965.3889 -1965.3889 5186.6242 -1801.4568 1640.9778 15720.351 -1965.3889 0 1581100 -1965.4484 -1965.4484 -815.48746 -871.40959 -866.11129 -708.94149 -1965.4484 0 1581200 -1965.4496 -1965.4496 -3.3008024 -0.36020226 -6.5582084 -2.9839966 -1965.4496 0 1581300 -1965.4496 -1965.4496 -1.7563738 -2.1793438 -2.2225798 -0.86719787 -1965.4496 0 1581400 -1965.4496 -1965.4496 -4.1388192 2.8013376 -7.9346164 -7.2831787 -1965.4496 0 1581500 -1965.4496 -1965.4496 0.98828651 1.6332528 1.8635358 -0.53192907 -1965.4496 0 1581600 -1965.4496 -1965.4496 0.081507751 0.040732277 0.047301028 0.15648995 -1965.4496 0 1581700 -1965.4496 -1965.4496 0.0033538311 0.0059260991 0.0042729509 -0.00013755664 -1965.4496 0 1581800 -1965.4496 -1965.4496 -3.4605827e-07 -3.725211e-07 -3.6515562e-07 -3.0049809e-07 -1965.4496 0 1581887 -1965.4496 -1965.4496 -2.4588264e-07 -2.1630819e-07 -2.5078578e-07 -2.7055396e-07 -1965.4496 0 Loop time of 1.34774 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.38890348 -1965.44958547 -1965.44958547 Force two-norm initial, final = 14.4481 5.13863e-10 Force max component initial, final = 13.659 2.35072e-10 Final line search alpha, max atom move = 1 2.35072e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0246 | 1.0246 | 1.0246 | 0.0 | 76.02 Neigh | 0.15155 | 0.15155 | 0.15155 | 0.0 | 11.24 Comm | 0.051353 | 0.051353 | 0.051353 | 0.0 | 3.81 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.1192 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 159 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 : 1581887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581887 -1964.7459 -1964.7459 4236.297 -1502.5344 1322.4291 12888.996 -1964.7459 0 1581900 -1964.7791 -1964.7791 708.52464 948.23469 770.3227 407.01653 -1964.7791 0 1582000 -1964.7869 -1964.7869 -415.16293 -42.901557 -785.36949 -417.21775 -1964.7869 0 1582100 -1964.787 -1964.787 1.3433297 -6.6554561 20.149139 -9.4636941 -1964.787 0 1582200 -1964.787 -1964.787 -1.9595039 -2.2306609 5.1446482 -8.7924989 -1964.787 0 1582300 -1964.787 -1964.787 -0.35156784 -0.76100991 -0.011098011 -0.28259561 -1964.787 0 1582400 -1964.787 -1964.787 -0.14937539 0.057451507 -0.37144296 -0.13413473 -1964.787 0 1582500 -1964.787 -1964.787 -0.047045447 -0.12987834 -0.074041499 0.062783496 -1964.787 0 1582600 -1964.787 -1964.787 -0.0001750756 0.00046409042 -0.0019076534 0.00091833613 -1964.787 0 1582700 -1964.787 -1964.787 5.2844623e-07 -1.7118957e-05 8.1197962e-06 1.05845e-05 -1964.787 0 1582800 -1964.787 -1964.787 -8.3922449e-07 2.6742947e-07 -5.4967935e-07 -2.2354236e-06 -1964.787 0 1582856 -1964.787 -1964.787 -6.2676417e-08 -9.1252267e-08 8.64631e-08 -1.8324009e-07 -1964.787 0 Loop time of 1.49752 on 1 procs for 969 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 = -1964.74592841 -1964.78702751 -1964.78702751 Force two-norm initial, final = 11.8425 1.9835e-10 Force max component initial, final = 11.2027 1.59265e-10 Final line search alpha, max atom move = 1 1.59265e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1215 | 1.1215 | 1.1215 | 0.0 | 74.89 Neigh | 0.18837 | 0.18837 | 0.18837 | 0.0 | 12.58 Comm | 0.057348 | 0.057348 | 0.057348 | 0.0 | 3.83 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.1291 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 1582856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582856 -1964.2547 -1964.2547 3217.7878 -1204.3994 987.26292 9870.4998 -1964.2547 0 1582900 -1964.2778 -1964.2778 -89.294466 -339.48165 314.1375 -242.53925 -1964.2778 0 1583000 -1964.2791 -1964.2791 0.55495835 -8.3030012 -0.3553379 10.323214 -1964.2791 0 1583100 -1964.2791 -1964.2791 1.7258954 -2.5689737 4.3501586 3.3965014 -1964.2791 0 1583200 -1964.2791 -1964.2791 0.32710137 -0.85985338 -2.9477632 4.7889207 -1964.2791 0 1583300 -1964.2791 -1964.2791 0.06285552 0.48530266 -0.6963667 0.3996306 -1964.2791 0 1583374 -1964.2791 -1964.2791 -0.1119124 -0.17101997 -0.029274707 -0.13544254 -1964.2791 0 Loop time of 0.853033 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.25474593 -1964.27909995 -1964.27909995 Force two-norm initial, final = 9.06916 0.000213887 Force max component initial, final = 8.58157 0.000148725 Final line search alpha, max atom move = 1 0.000148725 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60302 | 0.60302 | 0.60302 | 0.0 | 70.69 Neigh | 0.1441 | 0.1441 | 0.1441 | 0.0 | 16.89 Comm | 0.034162 | 0.034162 | 0.034162 | 0.0 | 4.00 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.06 Other | | 0.07113 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 1583374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583374 -1963.9167 -1963.9167 2244.9274 -910.19212 706.64432 6938.3301 -1963.9167 0 1583400 -1963.9273 -1963.9273 -176.99217 -276.60425 317.31492 -571.68719 -1963.9273 0 1583500 -1963.9285 -1963.9285 34.049068 83.64242 286.24871 -267.74393 -1963.9285 0 1583600 -1963.9285 -1963.9285 1.9331403 24.250586 -25.179292 6.7281268 -1963.9285 0 1583700 -1963.9285 -1963.9285 9.9166412 10.683226 5.8316393 13.235058 -1963.9285 0 1583800 -1963.9285 -1963.9285 1.1860027 0.51119919 -0.016315797 3.0631247 -1963.9285 0 1583865 -1963.9285 -1963.9285 -0.43401986 -0.9311091 -0.31964142 -0.051309069 -1963.9285 0 Loop time of 0.859759 on 1 procs for 491 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 = -1963.91669079 -1963.9285173 -1963.9285173 Force two-norm initial, final = 6.37157 0.0010269 Force max component initial, final = 6.03366 0.000809849 Final line search alpha, max atom move = 1 0.000809849 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5913 | 0.5913 | 0.5913 | 0.0 | 68.77 Neigh | 0.16172 | 0.16172 | 0.16172 | 0.0 | 18.81 Comm | 0.034818 | 0.034818 | 0.034818 | 0.0 | 4.05 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.06 Other | | 0.07134 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1583865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583865 -1963.7309 -1963.7309 1249.652 -385.50652 369.80042 3764.6622 -1963.7309 0 1583900 -1963.7343 -1963.7343 -48.880778 31.693784 -177.77522 -0.56090067 -1963.7343 0 1584000 -1963.7345 -1963.7345 37.184636 -43.796721 225.86011 -70.509477 -1963.7345 0 1584100 -1963.7345 -1963.7345 -15.046349 -1.3257848 -5.6836722 -38.12959 -1963.7345 0 1584200 -1963.7345 -1963.7345 2.0010449 1.47574 0.43847145 4.0889232 -1963.7345 0 1584300 -1963.7345 -1963.7345 0.0014898024 -0.20380651 0.056429834 0.15184608 -1963.7345 0 1584400 -1963.7345 -1963.7345 0.0016878999 -0.0022764668 0.0047008291 0.0026393375 -1963.7345 0 1584500 -1963.7345 -1963.7345 0.00064794855 0.0026739914 0.00047505732 -0.0012052031 -1963.7345 0 1584600 -1963.7345 -1963.7345 9.5405146e-06 -0.00076211499 0.00060387109 0.00018686545 -1963.7345 0 1584635 -1963.7345 -1963.7345 1.438375e-07 -3.2930218e-08 -1.5421724e-07 6.1865996e-07 -1963.7345 0 Loop time of 1.17711 on 1 procs for 770 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 = -1963.73088195 -1963.73450785 -1963.73450785 Force two-norm initial, final = 3.44924 7.33883e-10 Force max component initial, final = 3.27432 5.3808e-10 Final line search alpha, max atom move = 1 5.3808e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91205 | 0.91205 | 0.91205 | 0.0 | 77.48 Neigh | 0.11167 | 0.11167 | 0.11167 | 0.0 | 9.49 Comm | 0.044919 | 0.044919 | 0.044919 | 0.0 | 3.82 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.07 Other | | 0.1075 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 114 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 : 1584635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584635 -1963.6957 -1963.6957 260.76713 -100.61604 113.57406 769.34335 -1963.6957 0 1584700 -1963.6959 -1963.6959 7.2919833 3.3450326 4.9589648 13.571952 -1963.6959 0 1584800 -1963.6959 -1963.6959 -2.7679688 -1.0227727 -3.3676209 -3.9135127 -1963.6959 0 1584900 -1963.6959 -1963.6959 -0.88275229 -1.6531112 -0.15452264 -0.84062306 -1963.6959 0 1585000 -1963.6959 -1963.6959 -0.040534928 0.022394713 -0.19697967 0.052980176 -1963.6959 0 1585100 -1963.6959 -1963.6959 0.00032628104 0.00042750364 0.0049158393 -0.0043644998 -1963.6959 0 1585200 -1963.6959 -1963.6959 0.00021099766 0.00024317863 0.0001152393 0.00027457504 -1963.6959 0 1585300 -1963.6959 -1963.6959 1.6513834e-06 1.6805643e-06 1.8795506e-06 1.3940355e-06 -1963.6959 0 1585400 -1963.6959 -1963.6959 -1.5649039e-07 -6.6765144e-07 -1.6528691e-07 3.6346719e-07 -1963.6959 0 1585411 -1963.6959 -1963.6959 6.7369022e-08 -8.2227834e-08 1.586894e-07 1.256455e-07 -1963.6959 0 Loop time of 1.17458 on 1 procs for 776 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.69574695 -1963.69589842 -1963.69589842 Force two-norm initial, final = 0.709999 2.01829e-10 Force max component initial, final = 0.669196 1.38035e-10 Final line search alpha, max atom move = 1 1.38035e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94234 | 0.94234 | 0.94234 | 0.0 | 80.23 Neigh | 0.078518 | 0.078518 | 0.078518 | 0.0 | 6.68 Comm | 0.043088 | 0.043088 | 0.043088 | 0.0 | 3.67 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.1097 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 1585411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585411 -1963.8115 -1963.8115 -741.00276 250.43176 -226.28479 -2247.1553 -1963.8115 0 1585500 -1963.8127 -1963.8127 42.835361 14.076726 -18.749694 133.17905 -1963.8127 0 1585600 -1963.8128 -1963.8128 3.2666158 4.9379901 1.1696619 3.6921956 -1963.8128 0 1585700 -1963.8128 -1963.8128 -4.2978935 -4.9166324 -5.7319325 -2.2451156 -1963.8128 0 1585800 -1963.8128 -1963.8128 0.57522654 0.77529783 -0.418295 1.3686768 -1963.8128 0 1585900 -1963.8128 -1963.8128 -0.0035119632 0.0010233694 -0.0030117217 -0.0085475374 -1963.8128 0 1586000 -1963.8128 -1963.8128 -0.0055385754 -0.0043577907 -0.012619121 0.00036118592 -1963.8128 0 1586100 -1963.8128 -1963.8128 0.033912596 0.024325223 0.049708884 0.027703683 -1963.8128 0 1586144 -1963.8128 -1963.8128 -0.0011771186 0.031984634 -0.0070909056 -0.028425085 -1963.8128 0 Loop time of 1.15876 on 1 procs for 733 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.81146776 -1963.81275161 -1963.81275161 Force two-norm initial, final = 2.05585 3.78571e-05 Force max component initial, final = 1.95468 2.78199e-05 Final line search alpha, max atom move = 1 2.78199e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90218 | 0.90218 | 0.90218 | 0.0 | 77.86 Neigh | 0.10608 | 0.10608 | 0.10608 | 0.0 | 9.15 Comm | 0.043856 | 0.043856 | 0.043856 | 0.0 | 3.78 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.06 Other | | 0.1058 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1586144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586144 -1964.079 -1964.079 -1589.798 737.72978 -504.0782 -5003.0455 -1964.079 0 1586200 -1964.0855 -1964.0855 315.97973 -6.7437632 611.25536 343.42758 -1964.0855 0 1586300 -1964.0857 -1964.0857 47.07368 111.61854 111.1344 -81.531902 -1964.0857 0 1586400 -1964.0857 -1964.0857 -1.3310261 -1.786481 -1.6014646 -0.60513258 -1964.0857 0 1586500 -1964.0857 -1964.0857 1.6551059 1.3212998 2.0157212 1.6282966 -1964.0857 0 1586600 -1964.0857 -1964.0857 -0.029823402 -0.062043546 -0.033580186 0.0061535265 -1964.0857 0 1586700 -1964.0857 -1964.0857 -0.0017096854 -0.0017995446 -0.0019345456 -0.001394966 -1964.0857 0 1586800 -1964.0857 -1964.0857 -0.00023304091 -0.0006021304 -0.0010166199 0.00091962759 -1964.0857 0 1586900 -1964.0857 -1964.0857 -2.3357827e-07 -3.8858934e-07 -1.9490257e-07 -1.1724289e-07 -1964.0857 0 1587000 -1964.0857 -1964.0857 7.2127457e-07 1.5423699e-06 -1.2356063e-07 7.4501443e-07 -1964.0857 0 1587100 -1964.0857 -1964.0857 3.0635143e-08 4.0335775e-08 2.1581132e-08 2.9988522e-08 -1964.0857 0 Loop time of 1.54895 on 1 procs for 956 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 = -1964.07899141 -1964.08574693 -1964.08574693 Force two-norm initial, final = 4.60785 6.82077e-11 Force max component initial, final = 4.35163 3.5079e-11 Final line search alpha, max atom move = 1 3.5079e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1707 | 1.1707 | 1.1707 | 0.0 | 75.58 Neigh | 0.18081 | 0.18081 | 0.18081 | 0.0 | 11.67 Comm | 0.059102 | 0.059102 | 0.059102 | 0.0 | 3.82 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.06 Other | | 0.1373 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1587100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587100 -1964.4983 -1964.4983 -2591.4344 920.75385 -779.44672 -7915.6104 -1964.4983 0 1587200 -1964.515 -1964.515 -69.655295 -357.39109 -0.198527 148.62373 -1964.515 0 1587300 -1964.5151 -1964.5151 -2.6112789 11.383295 -3.3272547 -15.889877 -1964.5151 0 1587400 -1964.5151 -1964.5151 -1.9240786 3.3961359 -5.2163691 -3.9520026 -1964.5151 0 1587500 -1964.5151 -1964.5151 -1.2286437 -0.34135912 0.94941926 -4.2939912 -1964.5151 0 1587600 -1964.5151 -1964.5151 0.65220681 0.67807176 0.60467093 0.67387774 -1964.5151 0 1587700 -1964.5151 -1964.5151 0.026613685 0.080332161 0.20693672 -0.20742782 -1964.5151 0 1587800 -1964.5151 -1964.5151 -0.25375599 -0.14248116 -0.3765855 -0.2422013 -1964.5151 0 1587900 -1964.5151 -1964.5151 0.048491208 0.0083034739 0.10672262 0.030447534 -1964.5151 0 1588000 -1964.5151 -1964.5151 0.00031720059 -0.00046632268 0.0014274218 -9.4973281e-06 -1964.5151 0 1588100 -1964.5151 -1964.5151 5.952616e-05 -3.4693755e-05 5.2123733e-05 0.0001611485 -1964.5151 0 1588200 -1964.5151 -1964.5151 3.6728891e-06 4.5138727e-06 3.1763584e-06 3.3284362e-06 -1964.5151 0 1588259 -1964.5151 -1964.5151 5.8524671e-07 7.7431654e-07 7.0107486e-07 2.8034872e-07 -1964.5151 0 Loop time of 1.83789 on 1 procs for 1159 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.4983336 -1964.515097 -1964.515097 Force two-norm initial, final = 7.25172 9.45062e-10 Force max component initial, final = 6.88414 6.73268e-10 Final line search alpha, max atom move = 1 6.73268e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3789 | 1.3789 | 1.3789 | 0.0 | 75.03 Neigh | 0.23139 | 0.23139 | 0.23139 | 0.0 | 12.59 Comm | 0.069569 | 0.069569 | 0.069569 | 0.0 | 3.79 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.06 Other | | 0.1567 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1588259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588259 -1965.0703 -1965.0703 -3373.7907 1223.0908 -1023.2988 -10321.164 -1965.0703 0 1588300 -1965.0982 -1965.0982 67.238311 -29.838189 -412.6406 644.19372 -1965.0982 0 1588400 -1965.1003 -1965.1003 -36.179977 -135.5341 -102.6217 129.61587 -1965.1003 0 1588500 -1965.1004 -1965.1004 -2.8663734 -2.3494167 -7.4732633 1.2235597 -1965.1004 0 1588600 -1965.1004 -1965.1004 1.103739 9.8143745 -5.5492221 -0.95393525 -1965.1004 0 1588700 -1965.1004 -1965.1004 -0.5722113 -0.64445446 -0.31003762 -0.76214183 -1965.1004 0 1588800 -1965.1004 -1965.1004 -0.061720044 0.1083664 0.075297287 -0.36882382 -1965.1004 0 1588900 -1965.1004 -1965.1004 -0.32623267 -0.78215515 -0.0055829625 -0.1909599 -1965.1004 0 1589000 -1965.1004 -1965.1004 0.016848711 -0.081057565 0.29681189 -0.16520819 -1965.1004 0 1589015 -1965.1004 -1965.1004 -0.035967797 -0.046202152 -0.025117847 -0.036583392 -1965.1004 0 Loop time of 1.31941 on 1 procs for 756 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 = -1965.07031751 -1965.10037181 -1965.10037181 Force two-norm initial, final = 9.47707 5.66658e-05 Force max component initial, final = 8.97447 4.01621e-05 Final line search alpha, max atom move = 1 4.01621e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92448 | 0.92448 | 0.92448 | 0.0 | 70.07 Neigh | 0.23355 | 0.23355 | 0.23355 | 0.0 | 17.70 Comm | 0.052197 | 0.052197 | 0.052197 | 0.0 | 3.96 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.06 Other | | 0.1082 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 236 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 : 1589015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589015 -1965.7924 -1965.7924 -4135.6801 1508.1337 -1246.4537 -12668.72 -1965.7924 0 1589100 -1965.8376 -1965.8376 0.24538762 -44.999034 -38.536266 84.271463 -1965.8376 0 1589200 -1965.8388 -1965.8388 -137.83858 -195.15624 -106.93796 -111.42154 -1965.8388 0 1589300 -1965.8388 -1965.8388 -1.4270359 0.19169153 2.4318949 -6.9046941 -1965.8388 0 1589400 -1965.8388 -1965.8388 -0.16083944 -0.040327238 -4.1471715 3.7049804 -1965.8388 0 1589500 -1965.8388 -1965.8388 0.34052115 0.97476227 0.53808324 -0.49128205 -1965.8388 0 1589600 -1965.8388 -1965.8388 -0.10005166 -0.049192474 -0.03403701 -0.21692548 -1965.8388 0 1589700 -1965.8388 -1965.8388 -0.00915663 0.058043283 0.0086940446 -0.094207218 -1965.8388 0 1589789 -1965.8388 -1965.8388 0.00015907357 0.00052952699 -0.00021601331 0.00016370702 -1965.8388 0 Loop time of 1.28279 on 1 procs for 774 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 = -1965.79238275 -1965.83880531 -1965.83880531 Force two-norm initial, final = 11.6381 5.26917e-07 Force max component initial, final = 11.0129 4.60149e-07 Final line search alpha, max atom move = 1 4.60149e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93861 | 0.93861 | 0.93861 | 0.0 | 73.17 Neigh | 0.18463 | 0.18463 | 0.18463 | 0.0 | 14.39 Comm | 0.049659 | 0.049659 | 0.049659 | 0.0 | 3.87 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.109 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 1589789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589789 -1966.6535 -1966.6535 -4813.1402 1689.968 -1474.9738 -14654.415 -1966.6535 0 1589800 -1966.7041 -1966.7041 -2521.3362 -35.138878 -5396.0805 -2132.7891 -1966.7041 0 1589900 -1966.7171 -1966.7171 -66.256806 -108.4082 -12.488196 -77.874018 -1966.7171 0 1590000 -1966.7172 -1966.7172 28.428715 33.713478 -32.296208 83.868876 -1966.7172 0 1590100 -1966.7172 -1966.7172 13.017698 11.60477 21.709083 5.7392409 -1966.7172 0 1590200 -1966.7172 -1966.7172 -6.6551148 -11.12998 -5.250221 -3.5851434 -1966.7172 0 1590300 -1966.7172 -1966.7172 -0.032397505 -0.11840256 0.27458556 -0.25337552 -1966.7172 0 1590400 -1966.7172 -1966.7172 0.034347543 0.11449714 -0.054242724 0.042788217 -1966.7172 0 1590500 -1966.7172 -1966.7172 0.0085124902 0.0076794593 0.009549765 0.0083082462 -1966.7172 0 1590600 -1966.7172 -1966.7172 -2.7585632e-07 -1.7898464e-06 -1.3371435e-06 2.2994209e-06 -1966.7172 0 1590700 -1966.7172 -1966.7172 1.7037396e-07 1.3803401e-07 2.3124558e-07 1.4184228e-07 -1966.7172 0 1590701 -1966.7172 -1966.7172 -4.9249414e-08 -1.3422984e-07 8.268837e-09 -2.1787237e-08 -1966.7172 0 Loop time of 1.67809 on 1 procs for 912 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 = -1966.65353344 -1966.71723351 -1966.71723351 Force two-norm initial, final = 13.4681 1.70644e-10 Force max component initial, final = 12.7351 1.16599e-10 Final line search alpha, max atom move = 1 1.16599e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2313 | 1.2313 | 1.2313 | 0.0 | 73.37 Neigh | 0.20279 | 0.20279 | 0.20279 | 0.0 | 12.08 Comm | 0.087637 | 0.087637 | 0.087637 | 0.0 | 5.22 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.06 Other | | 0.1552 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 1590701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590701 -1967.6284 -1967.6284 -5424.1253 1786.5109 -1696.8893 -16361.998 -1967.6284 0 1590800 -1967.7075 -1967.7075 -100.31054 -394.14055 -104.82458 198.03351 -1967.7075 0 1590900 -1967.7078 -1967.7078 58.168887 52.225091 52.26703 70.014539 -1967.7078 0 1591000 -1967.7078 -1967.7078 -5.243089 -2.2728898 -3.2272017 -10.229176 -1967.7078 0 1591100 -1967.7078 -1967.7078 -0.71883862 -2.1518465 -1.5535606 1.5488912 -1967.7078 0 1591200 -1967.7078 -1967.7078 -0.8153665 1.4878953 -2.3733914 -1.5606034 -1967.7078 0 1591300 -1967.7078 -1967.7078 0.15598887 -0.26270961 0.2969635 0.43371272 -1967.7078 0 1591400 -1967.7078 -1967.7078 -0.069085053 0.15410945 -0.15731867 -0.20404593 -1967.7078 0 1591500 -1967.7078 -1967.7078 -0.0026940029 -0.00018197279 -0.0059536581 -0.0019463777 -1967.7078 0 1591600 -1967.7078 -1967.7078 1.0457955e-05 0.00014081231 -0.0001376332 2.8194755e-05 -1967.7078 0 1591700 -1967.7078 -1967.7078 7.4840222e-06 6.7736878e-06 8.8070699e-06 6.871309e-06 -1967.7078 0 1591788 -1967.7078 -1967.7078 -4.2736645e-06 -4.7660707e-06 -3.9742481e-06 -4.0806748e-06 -1967.7078 0 Loop time of 1.99001 on 1 procs for 1087 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 = -1967.62840482 -1967.70779349 -1967.70779349 Force two-norm initial, final = 15.0216 6.465e-09 Force max component initial, final = 14.2139 4.13832e-09 Final line search alpha, max atom move = 1 4.13832e-09 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5468 | 1.5468 | 1.5468 | 0.0 | 77.73 Neigh | 0.16718 | 0.16718 | 0.16718 | 0.0 | 8.40 Comm | 0.067682 | 0.067682 | 0.067682 | 0.0 | 3.40 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.06 Other | | 0.207 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1591788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591788 -1968.6682 -1968.6682 -5665.9866 1798.2088 -1953.1489 -16843.02 -1968.6682 0 1591800 -1968.738 -1968.738 942.12408 1380.262 799.26397 646.84625 -1968.738 0 1591900 -1968.7543 -1968.7543 1.7889217 -265.89933 446.82813 -175.56203 -1968.7543 0 1592000 -1968.7547 -1968.7547 8.6411165 -33.039778 -61.481965 120.44509 -1968.7547 0 1592100 -1968.7547 -1968.7547 -1.6065602 2.188129 0.069362996 -7.0771725 -1968.7547 0 1592200 -1968.7547 -1968.7547 0.30133434 -0.050394973 -1.3792573 2.3336553 -1968.7547 0 1592300 -1968.7547 -1968.7547 -0.12004106 0.053600157 0.057672274 -0.47139561 -1968.7547 0 1592342 -1968.7547 -1968.7547 0.057061487 0.036534296 -0.10566621 0.24031637 -1968.7547 0 Loop time of 1.72302 on 1 procs for 554 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 = -1968.66822768 -1968.75468047 -1968.75468047 Force two-norm initial, final = 15.4935 0.00029835 Force max component initial, final = 14.626 0.000208696 Final line search alpha, max atom move = 1 0.000208696 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2009 | 1.2009 | 1.2009 | 0.0 | 69.70 Neigh | 0.24444 | 0.24444 | 0.24444 | 0.0 | 14.19 Comm | 0.11521 | 0.11521 | 0.11521 | 0.0 | 6.69 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.04 Other | | 0.1617 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1592342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592342 -1969.6805 -1969.6805 -5381.6175 1772.2328 -2019.9493 -15897.136 -1969.6805 0 1592400 -1969.7566 -1969.7566 157.8112 108.01278 263.17166 102.24916 -1969.7566 0 1592500 -1969.7588 -1969.7588 13.007725 5.3695531 19.422039 14.231583 -1969.7588 0 1592600 -1969.7589 -1969.7589 58.694377 54.853182 -26.357092 147.58704 -1969.7589 0 1592700 -1969.7589 -1969.7589 -1.9449898 10.078702 -0.55553511 -15.358137 -1969.7589 0 1592800 -1969.7589 -1969.7589 -0.20391372 -1.2365848 0.22555802 0.39928557 -1969.7589 0 1592900 -1969.7589 -1969.7589 -1.4058361 -2.4989659 -0.53507804 -1.1834644 -1969.7589 0 1593000 -1969.7589 -1969.7589 0.22324559 0.2845151 0.16818297 0.21703871 -1969.7589 0 1593100 -1969.7589 -1969.7589 -0.00064270255 -0.0005638476 5.2899543e-05 -0.0014171596 -1969.7589 0 1593200 -1969.7589 -1969.7589 -8.0082667e-06 5.7025939e-05 7.372563e-05 -0.00015477637 -1969.7589 0 1593300 -1969.7589 -1969.7589 -1.8311824e-07 -2.0955585e-07 -4.4356188e-07 1.0376302e-07 -1969.7589 0 1593316 -1969.7589 -1969.7589 -1.7540489e-08 -2.8742551e-08 -6.2594449e-09 -1.761947e-08 -1969.7589 0 Loop time of 2.98967 on 1 procs for 974 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 = -1969.68051125 -1969.75888339 -1969.75888339 Force two-norm initial, final = 14.6607 8.30483e-11 Force max component initial, final = 13.7991 2.49363e-11 Final line search alpha, max atom move = 1 2.49363e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1743 | 2.1743 | 2.1743 | 0.0 | 72.73 Neigh | 0.36607 | 0.36607 | 0.36607 | 0.0 | 12.24 Comm | 0.097893 | 0.097893 | 0.097893 | 0.0 | 3.27 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.04 Other | | 0.35 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 201 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 : 1593316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593316 -1970.5232 -1970.5232 -4470.3664 1542.0855 -1872.5 -13080.685 -1970.5232 0 1593400 -1970.5748 -1970.5748 169.72808 168.69614 251.67957 88.808531 -1970.5748 0 1593500 -1970.5753 -1970.5753 -15.582458 -29.139196 22.333882 -39.942059 -1970.5753 0 1593600 -1970.5753 -1970.5753 -0.68771729 9.4801751 -10.341757 -1.2015701 -1970.5753 0 1593700 -1970.5753 -1970.5753 -2.5718044 -2.9058765 -2.5383438 -2.2711928 -1970.5753 0 1593800 -1970.5753 -1970.5753 -0.18813324 -0.19303435 0.091492663 -0.46285803 -1970.5753 0 1593900 -1970.5753 -1970.5753 -0.038510665 -0.042618573 -0.036254153 -0.036659269 -1970.5753 0 1594000 -1970.5753 -1970.5753 -0.002609627 -0.0052185444 0.0092715401 -0.011881877 -1970.5753 0 1594100 -1970.5753 -1970.5753 -4.6385452e-06 -5.8287412e-06 -5.5565859e-06 -2.5303086e-06 -1970.5753 0 Loop time of 2.45707 on 1 procs for 784 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 = -1970.52318113 -1970.57532503 -1970.57532503 Force two-norm initial, final = 12.0891 7.47153e-09 Force max component initial, final = 11.3501 5.05537e-09 Final line search alpha, max atom move = 1 5.05537e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8866 | 1.8866 | 1.8866 | 0.0 | 76.78 Neigh | 0.26713 | 0.26713 | 0.26713 | 0.0 | 10.87 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 4.11 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.04 Other | | 0.2013 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1594100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594100 -1971.0156 -1971.0156 -2425.0381 1382.8985 -1379.7873 -7278.2255 -1971.0156 0 1594200 -1971.0319 -1971.0319 110.9531 177.42884 20.534791 134.89567 -1971.0319 0 1594300 -1971.032 -1971.032 3.0596026 -13.585245 -10.724411 33.488464 -1971.032 0 1594400 -1971.032 -1971.032 3.8482003 2.848097 2.1739782 6.5225258 -1971.032 0 1594500 -1971.032 -1971.032 1.118805 -0.78774958 3.6668136 0.47735091 -1971.032 0 1594600 -1971.032 -1971.032 0.37993316 -0.50364226 0.39648634 1.2469554 -1971.032 0 1594700 -1971.032 -1971.032 0.12291968 -0.12448108 0.052623776 0.44061636 -1971.032 0 1594800 -1971.032 -1971.032 0.016186583 0.013753315 0.024819564 0.0099868705 -1971.032 0 1594900 -1971.032 -1971.032 2.7316488e-05 5.997601e-05 4.8231584e-05 -2.6258131e-05 -1971.032 0 1595000 -1971.032 -1971.032 2.0379865e-07 -2.2990344e-07 1.3017569e-07 7.1112369e-07 -1971.032 0 1595067 -1971.032 -1971.032 2.0681646e-08 -1.7621648e-09 3.4668944e-08 2.9138157e-08 -1971.032 0 Loop time of 2.3761 on 1 procs for 967 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 = -1971.01555391 -1971.03202323 -1971.03202323 Force two-norm initial, final = 6.85427 4.91481e-11 Force max component initial, final = 6.31347 3.00708e-11 Final line search alpha, max atom move = 1 3.00708e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7636 | 1.7636 | 1.7636 | 0.0 | 74.22 Neigh | 0.26665 | 0.26665 | 0.26665 | 0.0 | 11.22 Comm | 0.066522 | 0.066522 | 0.066522 | 0.0 | 2.80 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.04 Other | | 0.2781 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1595067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595067 -1970.9989 -1970.9989 203.63081 860.57886 -727.35714 477.67072 -1970.9989 0 1595100 -1970.999 -1970.999 14.31117 8.0101629 7.9241207 26.999227 -1970.999 0 1595200 -1970.999 -1970.999 -0.49781282 -0.88632875 -2.7311742 2.1240645 -1970.999 0 1595300 -1970.999 -1970.999 -0.33739696 0.26013279 -0.17119618 -1.1011275 -1970.999 0 1595400 -1970.999 -1970.999 -0.011775682 -0.023095095 -0.010281435 -0.0019505161 -1970.999 0 1595500 -1970.999 -1970.999 6.7747604e-05 0.00034710497 -0.0003065435 0.00016268133 -1970.999 0 1595600 -1970.999 -1970.999 1.0466116e-08 1.8888828e-08 2.1332816e-08 -8.8232966e-09 -1970.999 0 1595683 -1970.999 -1970.999 4.752748e-08 -5.825372e-08 1.1885271e-07 8.1983454e-08 -1970.999 0 Loop time of 2.12322 on 1 procs for 616 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 = -1970.99892043 -1970.99900586 -1970.99900586 Force two-norm initial, final = 1.06968 1.3632e-10 Force max component initial, final = 0.746391 1.03087e-10 Final line search alpha, max atom move = 1 1.03087e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7392 | 1.7392 | 1.7392 | 0.0 | 81.91 Neigh | 0.12137 | 0.12137 | 0.12137 | 0.0 | 5.72 Comm | 0.050915 | 0.050915 | 0.050915 | 0.0 | 2.40 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0090621 | 0.0090621 | 0.0090621 | 0.0 | 0.43 Other | | 0.2025 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595683 -1970.4431 -1970.4431 3186.1196 347.68988 90.749698 9119.9193 -1970.4431 0 1595700 -1970.4628 -1970.4628 408.58136 514.12696 275.10228 436.51483 -1970.4628 0 1595800 -1970.4658 -1970.4658 -16.650479 -102.48282 123.75778 -71.226397 -1970.4658 0 1595900 -1970.466 -1970.466 -1.4852643 21.862412 -35.362675 9.0444707 -1970.466 0 1596000 -1970.466 -1970.466 -0.61829917 -3.3737566 2.9715254 -1.4526663 -1970.466 0 1596100 -1970.466 -1970.466 0.75745077 -5.0576498 -0.10798549 7.4379876 -1970.466 0 1596200 -1970.466 -1970.466 -0.27644962 -1.5142217 0.95434094 -0.26946811 -1970.466 0 1596244 -1970.466 -1970.466 0.12341547 0.21676767 0.0014354794 0.15204325 -1970.466 0 Loop time of 1.75954 on 1 procs for 561 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 = -1970.44307683 -1970.46601218 -1970.46601218 Force two-norm initial, final = 8.32012 0.000249098 Force max component initial, final = 7.90992 0.000188053 Final line search alpha, max atom move = 1 0.000188053 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2901 | 1.2901 | 1.2901 | 0.0 | 73.32 Neigh | 0.27606 | 0.27606 | 0.27606 | 0.0 | 15.69 Comm | 0.05215 | 0.05215 | 0.05215 | 0.0 | 2.96 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.04 Other | | 0.1405 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1596244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596244 -1969.4805 -1969.4805 5518.5931 -489.55845 775.83639 16269.502 -1969.4805 0 1596300 -1969.5485 -1969.5485 184.84733 -48.125881 517.82071 84.847161 -1969.5485 0 1596400 -1969.5506 -1969.5506 -1.0006267 69.695555 127.68426 -200.38169 -1969.5506 0 1596500 -1969.5507 -1969.5507 14.338052 -16.38294 38.25362 21.143477 -1969.5507 0 1596600 -1969.5507 -1969.5507 3.8477079 11.284846 0.88428615 -0.62600865 -1969.5507 0 1596700 -1969.5507 -1969.5507 2.0040308 1.839074 2.2595613 1.9134571 -1969.5507 0 1596800 -1969.5507 -1969.5507 -1.13683 -2.1348359 1.8542858 -3.1299399 -1969.5507 0 1596900 -1969.5507 -1969.5507 -0.20738048 0.0008117269 -0.011324714 -0.61162844 -1969.5507 0 1597000 -1969.5507 -1969.5507 0.03932544 0.25454163 -0.15661801 0.020052701 -1969.5507 0 1597100 -1969.5507 -1969.5507 0.016992863 0.035929207 0.032501042 -0.017451661 -1969.5507 0 1597200 -1969.5507 -1969.5507 -0.0018923901 -0.00412567 -0.0046902954 0.0031387949 -1969.5507 0 1597300 -1969.5507 -1969.5507 -0.00039207257 -0.00042736407 -0.00027602122 -0.00047283242 -1969.5507 0 1597400 -1969.5507 -1969.5507 1.094616e-06 2.7887647e-07 2.6790488e-06 3.2592265e-07 -1969.5507 0 1597467 -1969.5507 -1969.5507 -4.0390215e-08 -4.4823724e-08 -2.3646829e-08 -5.2700092e-08 -1969.5507 0 Loop time of 3.22244 on 1 procs for 1223 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 = -1969.48047648 -1969.55066328 -1969.55066328 Force two-norm initial, final = 14.8587 7.41904e-11 Force max component initial, final = 14.1136 4.57132e-11 Final line search alpha, max atom move = 1 4.57132e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4852 | 2.4852 | 2.4852 | 0.0 | 77.12 Neigh | 0.3231 | 0.3231 | 0.3231 | 0.0 | 10.03 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 3.43 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.04 Other | | 0.302 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 240 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 : 1597467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597467 -1968.3177 -1968.3177 7011.8682 -1027.4193 1215.7591 20847.265 -1968.3177 0 1597500 -1968.4214 -1968.4214 -236.03039 -262.28606 39.491177 -485.29628 -1968.4214 0 1597600 -1968.4272 -1968.4272 -74.145081 -28.732908 -90.955569 -102.74677 -1968.4272 0 1597700 -1968.4273 -1968.4273 4.4011379 4.5996106 4.5599975 4.0438057 -1968.4273 0 1597800 -1968.4273 -1968.4273 6.7105444 -6.2671281 -13.321522 39.720283 -1968.4273 0 1597900 -1968.4273 -1968.4273 -5.34861 9.5968123 -23.488536 -2.1541061 -1968.4273 0 1598000 -1968.4273 -1968.4273 9.7354408 10.776672 11.898578 6.5310728 -1968.4273 0 1598100 -1968.4273 -1968.4273 -0.10994275 -0.14174888 0.19477413 -0.38285351 -1968.4273 0 1598200 -1968.4273 -1968.4273 -0.17735724 -0.1767977 -0.1566506 -0.19862343 -1968.4273 0 1598300 -1968.4273 -1968.4273 0.0021933017 0.002560279 0.002125688 0.0018939381 -1968.4273 0 1598400 -1968.4273 -1968.4273 -2.7402921e-07 -2.5630583e-06 -6.4038335e-07 2.3813541e-06 -1968.4273 0 1598500 -1968.4273 -1968.4273 -4.0494884e-08 -4.1682213e-08 -1.2604719e-07 4.6244747e-08 -1968.4273 0 1598545 -1968.4273 -1968.4273 9.8453502e-09 1.8423676e-08 5.7688039e-09 5.343571e-09 -1968.4273 0 Loop time of 2.44264 on 1 procs for 1078 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 = -1968.31772738 -1968.42728944 -1968.42728944 Force two-norm initial, final = 19.0436 6.52723e-11 Force max component initial, final = 18.0906 1.59963e-11 Final line search alpha, max atom move = 1 1.59963e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8606 | 1.8606 | 1.8606 | 0.0 | 76.17 Neigh | 0.27555 | 0.27555 | 0.27555 | 0.0 | 11.28 Comm | 0.1182 | 0.1182 | 0.1182 | 0.0 | 4.84 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.05 Other | | 0.1869 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 230 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 : 1598545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598545 -1967.1245 -1967.1245 7503.6822 -1397.261 1395.6435 22512.664 -1967.1245 0 1598600 -1967.2447 -1967.2447 459.42572 169.83716 971.17136 237.26863 -1967.2447 0 1598700 -1967.2486 -1967.2486 -81.594426 -65.8909 -87.943831 -90.948547 -1967.2486 0 1598800 -1967.2486 -1967.2486 2.9311914 4.2972772 28.091357 -23.59506 -1967.2486 0 1598900 -1967.2486 -1967.2486 -28.385618 -27.848821 -31.044903 -26.26313 -1967.2486 0 1599000 -1967.2486 -1967.2486 -1.0535295 -2.1871681 -1.1602609 0.18684048 -1967.2486 0 1599100 -1967.2486 -1967.2486 0.0049051811 -0.52893357 0.041706852 0.50194226 -1967.2486 0 1599200 -1967.2486 -1967.2486 0.033563773 0.061954537 -0.028584643 0.067321425 -1967.2486 0 1599300 -1967.2486 -1967.2486 0.011994695 0.019640387 0.026768544 -0.010424845 -1967.2486 0 1599400 -1967.2486 -1967.2486 0.00015497347 0.00026841719 0.00020871526 -1.221202e-05 -1967.2486 0 1599500 -1967.2486 -1967.2486 -3.187156e-06 9.4697417e-06 5.0925838e-06 -2.4123794e-05 -1967.2486 0 1599600 -1967.2486 -1967.2486 -3.7803009e-07 1.2300614e-05 -5.5515443e-06 -7.8831604e-06 -1967.2486 0 1599700 -1967.2486 -1967.2486 6.0542745e-08 1.9421229e-07 1.4701097e-07 -1.5959502e-07 -1967.2486 0 1599750 -1967.2486 -1967.2486 6.3018029e-09 5.5118191e-08 9.8472965e-09 -4.6060078e-08 -1967.2486 0 Loop time of 2.68229 on 1 procs for 1205 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 = -1967.12454541 -1967.24862944 -1967.24862944 Force two-norm initial, final = 20.5676 1.49609e-10 Force max component initial, final = 19.5439 4.78776e-11 Final line search alpha, max atom move = 1 4.78776e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0185 | 2.0185 | 2.0185 | 0.0 | 75.25 Neigh | 0.34122 | 0.34122 | 0.34122 | 0.0 | 12.72 Comm | 0.081718 | 0.081718 | 0.081718 | 0.0 | 3.05 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.05 Other | | 0.2393 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1599750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599750 -1966.0029 -1966.0029 7238.1722 -1699.6877 1400.7419 22013.462 -1966.0029 0 1599800 -1966.115 -1966.115 616.86499 1153.458 -579.88676 1277.0237 -1966.115 0 1599900 -1966.1196 -1966.1196 219.97158 -57.27623 253.50834 463.68262 -1966.1196 0 1600000 -1966.1197 -1966.1197 -42.584626 -22.880476 -53.725757 -51.147646 -1966.1197 0 1600100 -1966.1197 -1966.1197 17.848372 -18.014957 18.4841 53.075974 -1966.1197 0 1600200 -1966.1197 -1966.1197 -3.5481508 -10.759764 6.331328 -6.2160168 -1966.1197 0 1600300 -1966.1197 -1966.1197 0.25885372 0.53257225 0.32377916 -0.07979026 -1966.1197 0 1600400 -1966.1197 -1966.1197 0.004981095 0.0098443036 0.01340178 -0.008302799 -1966.1197 0 1600500 -1966.1197 -1966.1197 -0.00031274496 -0.0076056917 -0.010260787 0.016928243 -1966.1197 0 1600600 -1966.1197 -1966.1197 -1.5115438e-07 1.9497109e-06 -1.0789791e-05 8.3866165e-06 -1966.1197 0 1600699 -1966.1197 -1966.1197 -1.2308795e-09 -2.6387149e-08 -6.7283477e-08 8.9977988e-08 -1966.1197 0 Loop time of 3.5376 on 1 procs for 949 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 = -1966.00288932 -1966.11971362 -1966.11971362 Force two-norm initial, final = 20.1184 1.54247e-10 Force max component initial, final = 19.1193 7.81446e-11 Final line search alpha, max atom move = 1 7.81446e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5827 | 2.5827 | 2.5827 | 0.0 | 73.01 Neigh | 0.47584 | 0.47584 | 0.47584 | 0.0 | 13.45 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 3.23 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.03 Other | | 0.3631 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 241 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 : 1600699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600699 -1965.0061 -1965.0061 6678.8452 -1650.7848 1410.0425 20277.278 -1965.0061 0 1600700 -1965.0117 -1965.0117 -4485.105 -5481.6265 -4590.2799 -3383.4086 -1965.0117 0 1600800 -1965.1031 -1965.1031 -291.39584 -117.51134 -381.30968 -375.36649 -1965.1031 0 1600900 -1965.104 -1965.104 -150.81225 -210.38455 -205.37865 -36.673562 -1965.104 0 1601000 -1965.104 -1965.104 -45.372126 15.185585 -76.077586 -75.224378 -1965.104 0 1601100 -1965.104 -1965.104 0.19308603 -0.60552248 1.6064333 -0.42165276 -1965.104 0 1601200 -1965.104 -1965.104 -8.1597068 4.5045947 -9.6340921 -19.349623 -1965.104 0 1601300 -1965.104 -1965.104 0.68244691 0.4908151 0.95472848 0.60179716 -1965.104 0 1601353 -1965.104 -1965.104 -0.29132778 -0.1920892 -0.31554376 -0.3663504 -1965.104 0 Loop time of 1.68415 on 1 procs for 654 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 = -1965.0060837 -1965.10401499 -1965.10401499 Force two-norm initial, final = 18.5238 0.000481858 Force max component initial, final = 17.6194 0.000318322 Final line search alpha, max atom move = 1 0.000318322 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0125 | 1.0125 | 1.0125 | 0.0 | 60.12 Neigh | 0.44084 | 0.44084 | 0.44084 | 0.0 | 26.18 Comm | 0.070482 | 0.070482 | 0.070482 | 0.0 | 4.19 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Other | | 0.1594 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 282 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601353 -1964.1564 -1964.1564 5655.7304 -1614.7608 1117.7501 17464.202 -1964.1564 0 1601400 -1964.2263 -1964.2263 -689.12639 241.43756 -1043.4985 -1265.3183 -1964.2263 0 1601500 -1964.23 -1964.23 12.311433 16.902652 25.580604 -5.5489554 -1964.23 0 1601600 -1964.23 -1964.23 -14.354792 18.419917 -30.121585 -31.362706 -1964.23 0 1601700 -1964.23 -1964.23 -5.8229556 -9.8406161 -6.529014 -1.0992366 -1964.23 0 1601800 -1964.23 -1964.23 -0.015338771 -0.00062026601 -0.49588444 0.4504884 -1964.23 0 1601892 -1964.23 -1964.23 0.0087163893 0.08536811 -0.063241482 0.0040225397 -1964.23 0 Loop time of 2.15163 on 1 procs for 539 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 = -1964.15640111 -1964.23003724 -1964.23003724 Force two-norm initial, final = 15.9648 0.000165129 Force max component initial, final = 15.1816 7.42432e-05 Final line search alpha, max atom move = 1 7.42432e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.431 | 1.431 | 1.431 | 0.0 | 66.51 Neigh | 0.45378 | 0.45378 | 0.45378 | 0.0 | 21.09 Comm | 0.11454 | 0.11454 | 0.11454 | 0.0 | 5.32 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.03 Other | | 0.1515 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 169 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 : 1601892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601892 -1963.4583 -1963.4583 4709.7605 -1422.7693 927.0704 14624.98 -1963.4583 0 1601900 -1963.4931 -1963.4931 -3943.8039 -3247.9577 -7262.5991 -1320.8549 -1963.4931 0 1602000 -1963.5092 -1963.5092 -33.22128 -6.2178544 -85.376918 -8.0690678 -1963.5092 0 1602100 -1963.5096 -1963.5096 -4.7297976 4.6361319 -18.136584 -0.68894083 -1963.5096 0 1602200 -1963.5096 -1963.5096 10.212276 27.842506 8.6437087 -5.8493867 -1963.5096 0 1602300 -1963.5096 -1963.5096 0.31202756 -0.32230515 0.88464122 0.37374659 -1963.5096 0 1602400 -1963.5096 -1963.5096 0.1771584 0.17287095 0.33467754 0.023926721 -1963.5096 0 1602500 -1963.5096 -1963.5096 -0.0063275452 -0.022548843 -0.093623186 0.097189394 -1963.5096 0 1602600 -1963.5096 -1963.5096 0.0023751502 0.00032731932 0.013331261 -0.00653313 -1963.5096 0 1602700 -1963.5096 -1963.5096 -9.2277532e-05 0.0029080837 -0.004046566 0.00086164978 -1963.5096 0 1602800 -1963.5096 -1963.5096 -0.00013671392 -0.00013668775 -5.8214286e-05 -0.00021523972 -1963.5096 0 1602900 -1963.5096 -1963.5096 4.2947463e-08 7.246052e-08 3.7148045e-07 -3.1509858e-07 -1963.5096 0 1602984 -1963.5096 -1963.5096 -1.4697428e-10 2.016804e-07 -1.7198009e-07 -3.0141232e-08 -1963.5096 0 Loop time of 2.82651 on 1 procs for 1092 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 = -1963.45830173 -1963.50959673 -1963.50959673 Force two-norm initial, final = 13.3593 2.45538e-10 Force max component initial, final = 12.7183 1.75452e-10 Final line search alpha, max atom move = 1 1.75452e-10 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1834 | 2.1834 | 2.1834 | 0.0 | 77.25 Neigh | 0.24278 | 0.24278 | 0.24278 | 0.0 | 8.59 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 3.70 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.04 Other | | 0.2943 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 1602984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602984 -1962.9125 -1962.9125 3649.9574 -1159.8522 695.81637 11413.908 -1962.9125 0 1603000 -1962.9399 -1962.9399 344.99987 731.32014 -1214.166 1517.8455 -1962.9399 0 1603100 -1962.9443 -1962.9443 -26.264326 -185.45277 -39.194703 145.85449 -1962.9443 0 1603200 -1962.9443 -1962.9443 -9.5241301 -19.01072 -31.099295 21.537624 -1962.9443 0 1603300 -1962.9443 -1962.9443 -7.8548054 -0.37013501 -12.304445 -10.889836 -1962.9443 0 1603400 -1962.9443 -1962.9443 0.85159925 0.82597262 1.6185997 0.1102254 -1962.9443 0 1603500 -1962.9443 -1962.9443 -0.14176008 -0.2999256 0.068692009 -0.19404663 -1962.9443 0 1603600 -1962.9443 -1962.9443 -0.039235054 -0.022715783 -0.091325588 -0.0036637911 -1962.9443 0 1603700 -1962.9443 -1962.9443 0.27570992 0.26355266 0.40953733 0.15403977 -1962.9443 0 1603800 -1962.9443 -1962.9443 9.5590647e-05 0.00041384931 0.00020223935 -0.00032931671 -1962.9443 0 1603900 -1962.9443 -1962.9443 2.5613278e-05 9.3617257e-05 -0.00016895033 0.00015217291 -1962.9443 0 1604000 -1962.9443 -1962.9443 -1.1769548e-07 7.2653221e-08 -9.6820479e-08 -3.2891917e-07 -1962.9443 0 1604033 -1962.9443 -1962.9443 -6.1245151e-07 -3.6222442e-07 -7.5039604e-07 -7.2473405e-07 -1962.9443 0 Loop time of 2.27183 on 1 procs for 1049 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 = -1962.91247008 -1962.94434111 -1962.94434111 Force two-norm initial, final = 10.4298 9.754e-10 Force max component initial, final = 9.92912 6.52934e-10 Final line search alpha, max atom move = 1 6.52934e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6546 | 1.6546 | 1.6546 | 0.0 | 72.83 Neigh | 0.28126 | 0.28126 | 0.28126 | 0.0 | 12.38 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 4.91 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.05 Other | | 0.223 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 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 : 1604033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604033 -1962.5161 -1962.5161 2602.4805 -954.40298 499.079 8262.7656 -1962.5161 0 1604100 -1962.5326 -1962.5326 -147.41532 -370.73959 223.61131 -295.11768 -1962.5326 0 1604200 -1962.533 -1962.533 -33.037928 -48.607395 -17.723817 -32.782572 -1962.533 0 1604300 -1962.533 -1962.533 -9.4875961 -10.857702 -8.2270081 -9.3780782 -1962.533 0 1604400 -1962.533 -1962.533 -1.3485174 -1.8438343 -2.6084719 0.40675416 -1962.533 0 1604500 -1962.533 -1962.533 -0.009203155 0.072180431 -0.021938414 -0.077851482 -1962.533 0 1604600 -1962.533 -1962.533 -0.00604547 0.028168832 -0.032498759 -0.013806483 -1962.533 0 1604700 -1962.533 -1962.533 -0.0022620777 -0.0019972743 -0.0029488687 -0.0018400902 -1962.533 0 1604800 -1962.533 -1962.533 -1.5684475e-06 -5.2294274e-06 -5.4704522e-06 5.9945369e-06 -1962.533 0 1604896 -1962.533 -1962.533 4.221135e-08 9.2392575e-08 3.0361001e-07 -2.6936853e-07 -1962.533 0 Loop time of 2.49113 on 1 procs for 863 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 = -1962.51606148 -1962.53303139 -1962.53303139 Force two-norm initial, final = 7.55978 3.65522e-10 Force max component initial, final = 7.18976 2.64229e-10 Final line search alpha, max atom move = 1 2.64229e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7868 | 1.7868 | 1.7868 | 0.0 | 71.73 Neigh | 0.38021 | 0.38021 | 0.38021 | 0.0 | 15.26 Comm | 0.071831 | 0.071831 | 0.071831 | 0.0 | 2.88 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.04 Other | | 0.2511 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1604896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604896 -1962.2664 -1962.2664 1690.9585 -570.09765 355.90252 5287.0708 -1962.2664 0 1604900 -1962.2686 -1962.2686 -4703.4098 -7061.9619 -7255.458 207.19036 -1962.2686 0 1605000 -1962.2733 -1962.2733 -36.818823 -61.392596 -31.282487 -17.781388 -1962.2733 0 1605100 -1962.2733 -1962.2733 2.7090812 3.6253879 2.4554141 2.0464417 -1962.2733 0 1605200 -1962.2733 -1962.2733 1.4154523 0.6807388 10.700035 -7.1344168 -1962.2733 0 1605300 -1962.2733 -1962.2733 0.026330709 0.01621325 0.0367577 0.026021177 -1962.2733 0 1605400 -1962.2733 -1962.2733 -0.00021524239 -0.017913406 -0.0063730808 0.02364076 -1962.2733 0 1605500 -1962.2733 -1962.2733 0.0012609373 0.00047963688 0.0017169032 0.0015862718 -1962.2733 0 1605600 -1962.2733 -1962.2733 -3.9308686e-08 -1.3655523e-05 -1.4561463e-05 2.8099059e-05 -1962.2733 0 1605700 -1962.2733 -1962.2733 -1.9052237e-07 4.4160116e-07 -4.0826971e-07 -6.0489856e-07 -1962.2733 0 1605737 -1962.2733 -1962.2733 1.0744222e-07 1.2268525e-07 1.1962327e-07 8.0018125e-08 -1962.2733 0 Loop time of 1.82643 on 1 procs for 841 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 = -1962.26642082 -1962.27332027 -1962.27332027 Force two-norm initial, final = 4.82861 2.52289e-10 Force max component initial, final = 4.60137 1.06788e-10 Final line search alpha, max atom move = 1 1.06788e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4273 | 1.4273 | 1.4273 | 0.0 | 78.15 Neigh | 0.13853 | 0.13853 | 0.13853 | 0.0 | 7.58 Comm | 0.094752 | 0.094752 | 0.094752 | 0.0 | 5.19 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.05 Other | | 0.1647 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1605737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605737 -1962.1616 -1962.1616 734.72455 -161.40031 139.30143 2226.2725 -1962.1616 0 1605800 -1962.1628 -1962.1628 7.2980512 2.8202365 5.8930295 13.180888 -1962.1628 0 1605900 -1962.1629 -1962.1629 -17.513846 2.7322624 -56.793122 1.5193203 -1962.1629 0 1606000 -1962.1629 -1962.1629 0.75055095 0.77452719 -0.26706957 1.7441952 -1962.1629 0 1606100 -1962.1629 -1962.1629 -0.33256543 -0.062830206 -0.55357483 -0.38129127 -1962.1629 0 1606200 -1962.1629 -1962.1629 -0.063742148 -0.820713 0.21579041 0.41369615 -1962.1629 0 1606257 -1962.1629 -1962.1629 0.059188659 0.024164483 0.086485591 0.066915902 -1962.1629 0 Loop time of 1.30741 on 1 procs for 520 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 = -1962.16163328 -1962.16288996 -1962.16288996 Force two-norm initial, final = 2.02756 0.000171279 Force max component initial, final = 1.93778 7.52822e-05 Final line search alpha, max atom move = 1 7.52822e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92233 | 0.92233 | 0.92233 | 0.0 | 70.55 Neigh | 0.22245 | 0.22245 | 0.22245 | 0.0 | 17.01 Comm | 0.065022 | 0.065022 | 0.065022 | 0.0 | 4.97 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.04 Other | | 0.09693 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 106 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 : 1606257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606257 -1962.2006 -1962.2006 -249.24508 56.083781 -20.939984 -782.87905 -1962.2006 0 1606300 -1962.2008 -1962.2008 1.2049553 50.407223 18.873106 -65.665463 -1962.2008 0 1606400 -1962.2008 -1962.2008 4.2501026 2.2250757 7.0466982 3.478534 -1962.2008 0 1606500 -1962.2008 -1962.2008 -0.16472009 -0.26550815 -1.0290749 0.80042275 -1962.2008 0 1606600 -1962.2008 -1962.2008 0.31771363 -0.18638837 1.2536323 -0.11410303 -1962.2008 0 1606700 -1962.2008 -1962.2008 -0.025812767 -0.0029548505 -0.038996069 -0.035487381 -1962.2008 0 1606744 -1962.2008 -1962.2008 -0.10360768 -0.020412355 -0.20500315 -0.085407533 -1962.2008 0 Loop time of 1.25176 on 1 procs for 487 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 = -1962.20063331 -1962.20077597 -1962.20077597 Force two-norm initial, final = 0.708247 0.000195273 Force max component initial, final = 0.681467 0.000178444 Final line search alpha, max atom move = 1 0.000178444 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95252 | 0.95252 | 0.95252 | 0.0 | 76.09 Neigh | 0.086815 | 0.086815 | 0.086815 | 0.0 | 6.94 Comm | 0.063217 | 0.063217 | 0.063217 | 0.0 | 5.05 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.04 Other | | 0.1486 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606744 -1962.3842 -1962.3842 -1100.7018 466.57921 -216.25705 -3552.4277 -1962.3842 0 1606800 -1962.3874 -1962.3874 -42.977366 -226.80132 144.70958 -46.840356 -1962.3874 0 1606900 -1962.3875 -1962.3875 2.9725969 7.2843748 -0.72623228 2.3596482 -1962.3875 0 1607000 -1962.3875 -1962.3875 -2.3922297 -3.1032071 -3.2131098 -0.86037227 -1962.3875 0 1607100 -1962.3875 -1962.3875 0.36416304 0.45883345 2.6342432 -2.0005875 -1962.3875 0 1607200 -1962.3875 -1962.3875 0.056578554 -0.12332327 0.5421597 -0.24910076 -1962.3875 0 1607300 -1962.3875 -1962.3875 -0.011733025 0.01094935 -0.10687447 0.060726049 -1962.3875 0 1607400 -1962.3875 -1962.3875 0.050545383 0.038866201 0.057711747 0.0550582 -1962.3875 0 1607500 -1962.3875 -1962.3875 -0.004015804 -0.10447555 -0.021944541 0.11437268 -1962.3875 0 1607600 -1962.3875 -1962.3875 -2.8915926e-05 4.0733409e-06 0.00018425947 -0.00027508059 -1962.3875 0 1607700 -1962.3875 -1962.3875 2.1621812e-06 3.9418254e-06 -2.3106737e-06 4.8553917e-06 -1962.3875 0 1607800 -1962.3875 -1962.3875 5.3313247e-08 8.0901213e-08 3.9368023e-08 3.9670505e-08 -1962.3875 0 1607820 -1962.3875 -1962.3875 1.0215383e-07 1.810927e-07 7.2458637e-08 5.2910142e-08 -1962.3875 0 Loop time of 3.04776 on 1 procs for 1076 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 = -1962.38415481 -1962.38751505 -1962.38751505 Force two-norm initial, final = 3.2552 2.07581e-10 Force max component initial, final = 3.0922 1.57616e-10 Final line search alpha, max atom move = 1 1.57616e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.393 | 2.393 | 2.393 | 0.0 | 78.52 Neigh | 0.20964 | 0.20964 | 0.20964 | 0.0 | 6.88 Comm | 0.076046 | 0.076046 | 0.076046 | 0.0 | 2.50 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.04 Other | | 0.3674 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607820 -1962.7128 -1962.7128 -2002.5668 719.61148 -384.54279 -6342.769 -1962.7128 0 1607900 -1962.7235 -1962.7235 -82.622347 -127.49769 -13.195515 -107.17383 -1962.7235 0 1608000 -1962.7237 -1962.7237 -1.1778154 -1.9445133 -2.2267539 0.63782109 -1962.7237 0 1608100 -1962.7237 -1962.7237 -1.7236497 -0.69300526 -2.3239937 -2.1539501 -1962.7237 0 1608200 -1962.7237 -1962.7237 -0.5021281 -0.1755787 -0.4373138 -0.89349181 -1962.7237 0 1608300 -1962.7237 -1962.7237 0.39915818 0.88988041 -0.34930271 0.65689685 -1962.7237 0 1608400 -1962.7237 -1962.7237 0.18244181 0.16085245 0.056047241 0.33042574 -1962.7237 0 1608500 -1962.7237 -1962.7237 0.4101153 0.54910315 0.24666775 0.434575 -1962.7237 0 1608524 -1962.7237 -1962.7237 0.013667418 -0.28866161 0.24399828 0.085665586 -1962.7237 0 Loop time of 2.1411 on 1 procs for 704 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 = -1962.71279134 -1962.72365744 -1962.72365744 Force two-norm initial, final = 5.79909 0.000368772 Force max component initial, final = 5.52056 0.000251199 Final line search alpha, max atom move = 1 0.000251199 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6097 | 1.6097 | 1.6097 | 0.0 | 75.18 Neigh | 0.29681 | 0.29681 | 0.29681 | 0.0 | 13.86 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 5.43 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.04 Other | | 0.1172 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1608524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608524 -1963.1893 -1963.1893 -2867.1578 953.31927 -528.81598 -9025.9768 -1963.1893 0 1608600 -1963.2113 -1963.2113 71.42318 62.150719 41.515718 110.6031 -1963.2113 0 1608700 -1963.2118 -1963.2118 -50.253664 -73.12888 -41.501951 -36.130162 -1963.2118 0 1608800 -1963.2118 -1963.2118 1.4137711 0.22599186 0.96369684 3.0516247 -1963.2118 0 1608900 -1963.2118 -1963.2118 0.52871502 1.5962199 5.1075445 -5.1176194 -1963.2118 0 1609000 -1963.2118 -1963.2118 -0.084028269 0.048994499 -0.15934035 -0.14173896 -1963.2118 0 1609100 -1963.2118 -1963.2118 -0.0028128354 -0.0097178129 -0.0083505772 0.009629884 -1963.2118 0 1609200 -1963.2118 -1963.2118 0.00038253272 0.00030969543 0.00022019012 0.00061771259 -1963.2118 0 1609300 -1963.2118 -1963.2118 -2.4086826e-07 -3.0387736e-06 2.5161733e-06 -2.0000441e-07 -1963.2118 0 1609316 -1963.2118 -1963.2118 -2.2738554e-07 -3.783416e-07 -1.076793e-07 -1.9613572e-07 -1963.2118 0 Loop time of 2.30052 on 1 procs for 792 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 = -1963.18931697 -1963.21178472 -1963.21178472 Force two-norm initial, final = 8.24651 4.03973e-10 Force max component initial, final = 7.85472 3.29164e-10 Final line search alpha, max atom move = 1 3.29164e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.695 | 1.695 | 1.695 | 0.0 | 73.68 Neigh | 0.27501 | 0.27501 | 0.27501 | 0.0 | 11.95 Comm | 0.13197 | 0.13197 | 0.13197 | 0.0 | 5.74 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.04 Other | | 0.1975 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1609316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609316 -1963.8172 -1963.8172 -3801.3257 1067.9607 -783.73131 -11688.206 -1963.8172 0 1609400 -1963.855 -1963.855 -73.492025 -2.3534275 -40.979454 -177.14319 -1963.855 0 1609500 -1963.8553 -1963.8553 -24.162696 -27.954873 -0.45651405 -44.076701 -1963.8553 0 1609600 -1963.8553 -1963.8553 2.3679443 3.9989875 0.17073017 2.9341153 -1963.8553 0 1609700 -1963.8553 -1963.8553 1.8036841 2.702706 -2.0592006 4.7675468 -1963.8553 0 1609800 -1963.8553 -1963.8553 0.12865678 0.21516404 0.1613336 0.0094727074 -1963.8553 0 1609820 -1963.8553 -1963.8553 0.20863861 -0.2269584 0.21212251 0.64075173 -1963.8553 0 Loop time of 1.69401 on 1 procs for 504 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 = -1963.8171653 -1963.85531626 -1963.85531626 Force two-norm initial, final = 10.6677 0.000667284 Force max component initial, final = 10.1692 0.000557481 Final line search alpha, max atom move = 1 0.000557481 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 62.22 Neigh | 0.38747 | 0.38747 | 0.38747 | 0.0 | 22.87 Comm | 0.069156 | 0.069156 | 0.069156 | 0.0 | 4.08 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.03 Other | | 0.1827 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 196 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 : 1609820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609820 -1964.597 -1964.597 -4604.7381 1227.5042 -907.83677 -14133.882 -1964.597 0 1609900 -1964.6527 -1964.6527 -488.7612 -1006.6425 394.38476 -854.02585 -1964.6527 0 1610000 -1964.654 -1964.654 -65.837486 -16.216907 -122.18922 -59.10633 -1964.654 0 1610100 -1964.654 -1964.654 6.3185987 5.1105199 7.0906927 6.7545836 -1964.654 0 1610200 -1964.654 -1964.654 -8.0331831 -6.6935399 -5.5610813 -11.844928 -1964.654 0 1610300 -1964.654 -1964.654 0.21489784 0.28703118 0.19940763 0.15825471 -1964.654 0 1610400 -1964.654 -1964.654 -0.10888056 -0.0082326297 -0.054944473 -0.26346457 -1964.654 0 1610500 -1964.654 -1964.654 -0.015760745 -0.073595813 0.017956232 0.0083573462 -1964.654 0 1610600 -1964.654 -1964.654 3.2180368e-05 0.0022720662 0.0030096514 -0.0051851765 -1964.654 0 1610700 -1964.654 -1964.654 -3.0964242e-07 -1.7330346e-07 3.4703524e-08 -7.9032731e-07 -1964.654 0 1610800 -1964.654 -1964.654 1.9107542e-08 3.2407082e-07 -1.6773751e-07 -9.9010682e-08 -1964.654 0 1610900 -1964.654 -1964.654 -1.152743e-08 -1.6034024e-08 -9.7658441e-08 7.9110174e-08 -1964.654 0 1610905 -1964.654 -1964.654 -2.1506574e-08 -5.3838187e-08 -4.8032903e-08 3.7351368e-08 -1964.654 0 Loop time of 3.24663 on 1 procs for 1085 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 = -1964.59696799 -1964.65401259 -1964.65401259 Force two-norm initial, final = 12.896 8.24926e-11 Force max component initial, final = 12.2934 4.68083e-11 Final line search alpha, max atom move = 1 4.68083e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4729 | 2.4729 | 2.4729 | 0.0 | 76.17 Neigh | 0.30816 | 0.30816 | 0.30816 | 0.0 | 9.49 Comm | 0.10504 | 0.10504 | 0.10504 | 0.0 | 3.24 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.04 Other | | 0.3591 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1610905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610905 -1965.5245 -1965.5245 -5266.2832 1375.3341 -1008.3501 -16165.834 -1965.5245 0 1611000 -1965.5998 -1965.5998 -137.09436 -182.5697 -62.40681 -166.30658 -1965.5998 0 1611100 -1965.6014 -1965.6014 -26.665372 -61.893295 0.057776144 -18.160598 -1965.6014 0 1611200 -1965.6014 -1965.6014 1.0835324 -0.15040182 2.5647097 0.83628938 -1965.6014 0 1611300 -1965.6014 -1965.6014 1.8527555 2.2666288 1.4049685 1.8866691 -1965.6014 0 1611400 -1965.6014 -1965.6014 0.032240427 -0.87371041 0.87538049 0.095051204 -1965.6014 0 1611488 -1965.6014 -1965.6014 0.24803088 0.7566039 -0.13503376 0.12252251 -1965.6014 0 Loop time of 2.15329 on 1 procs for 583 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 = -1965.52453548 -1965.60143377 -1965.60143377 Force two-norm initial, final = 14.7605 0.000731704 Force max component initial, final = 14.0557 0.000657531 Final line search alpha, max atom move = 1 0.000657531 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 68.37 Neigh | 0.3239 | 0.3239 | 0.3239 | 0.0 | 15.04 Comm | 0.088148 | 0.088148 | 0.088148 | 0.0 | 4.09 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.03 Other | | 0.2682 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1611488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611488 -1966.5814 -1966.5814 -5974.497 1307.184 -1176.3648 -18054.31 -1966.5814 0 1611500 -1966.6583 -1966.6583 -396.17849 152.7819 -423.86956 -917.44781 -1966.6583 0 1611600 -1966.6776 -1966.6776 9.0965536 -11.205716 256.71017 -218.21479 -1966.6776 0 1611700 -1966.6779 -1966.6779 96.272457 153.83916 50.352099 84.626107 -1966.6779 0 1611800 -1966.6779 -1966.6779 -2.1751795 -0.88456514 -1.6581342 -3.9828391 -1966.6779 0 1611900 -1966.6779 -1966.6779 0.24301933 -1.7385227 2.4210239 0.046556819 -1966.6779 0 1612000 -1966.6779 -1966.6779 -0.080036713 -0.31610209 -0.2013202 0.27731214 -1966.6779 0 1612100 -1966.6779 -1966.6779 0.12160322 -0.093045419 -0.12132318 0.57917826 -1966.6779 0 1612200 -1966.6779 -1966.6779 0.0069645155 0.041104909 -0.069478965 0.049267603 -1966.6779 0 1612296 -1966.6779 -1966.6779 -7.412611e-05 -0.00047465744 -6.5847425e-05 0.00031812654 -1966.6779 0 Loop time of 2.8097 on 1 procs for 808 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 = -1966.58144583 -1966.6779298 -1966.6779298 Force two-norm initial, final = 16.4663 1.47826e-06 Force max component initial, final = 15.6913 4.12309e-07 Final line search alpha, max atom move = 1 4.12309e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9103 | 1.9103 | 1.9103 | 0.0 | 67.99 Neigh | 0.59597 | 0.59597 | 0.59597 | 0.0 | 21.21 Comm | 0.086642 | 0.086642 | 0.086642 | 0.0 | 3.08 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.04 Other | | 0.2156 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 224 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 : 1612296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612296 -1967.7319 -1967.7319 -6156.5599 1291.7798 -1092.7606 -18668.699 -1967.7319 0 1612300 -1967.7961 -1967.7961 5543.7199 7803.3141 14290.691 -5462.8456 -1967.7961 0 1612400 -1967.8393 -1967.8393 -84.331263 -225.74801 14.733699 -41.979481 -1967.8393 0 1612500 -1967.8398 -1967.8398 -14.080166 -13.998564 -40.526772 12.284836 -1967.8398 0 1612600 -1967.8398 -1967.8398 -5.8619468 -7.2135752 -4.6844659 -5.6877993 -1967.8398 0 1612700 -1967.8398 -1967.8398 1.8783061 14.425086 0.043688056 -8.8338558 -1967.8398 0 1612800 -1967.8398 -1967.8398 0.10474587 0.45653738 -0.0066817552 -0.13561801 -1967.8398 0 1612900 -1967.8398 -1967.8398 -0.44410263 -0.07584734 0.36438814 -1.6208487 -1967.8398 0 1613000 -1967.8398 -1967.8398 -0.00034345541 0.0041999457 0.0037239013 -0.0089542132 -1967.8398 0 1613021 -1967.8398 -1967.8398 0.028083762 0.0045095207 0.051119087 0.02862268 -1967.8398 0 Loop time of 2.03149 on 1 procs for 725 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 = -1967.7318852 -1967.83982774 -1967.83982774 Force two-norm initial, final = 17.0493 5.90704e-05 Force max component initial, final = 16.218 4.43908e-05 Final line search alpha, max atom move = 1 4.43908e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3284 | 1.3284 | 1.3284 | 0.0 | 65.39 Neigh | 0.4044 | 0.4044 | 0.4044 | 0.0 | 19.91 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 4.98 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.04 Other | | 0.1966 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 260 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613021 -1968.9002 -1968.9002 -6098.0345 1052.6626 -995.60161 -18351.164 -1968.9002 0 1613100 -1969.0039 -1969.0039 -654.12178 -772.58033 196.08408 -1385.8691 -1969.0039 0 1613200 -1969.0057 -1969.0057 -32.619248 -25.744268 -38.363899 -33.749577 -1969.0057 0 1613300 -1969.0058 -1969.0058 15.771382 30.729556 1.8313658 14.753224 -1969.0058 0 1613400 -1969.0058 -1969.0058 -0.80189224 -3.3187259 -0.77662146 1.6896707 -1969.0058 0 1613500 -1969.0058 -1969.0058 -1.3127454 1.6213915 -0.96809496 -4.5915326 -1969.0058 0 1613600 -1969.0058 -1969.0058 1.4894506 1.5870435 1.2293767 1.6519315 -1969.0058 0 1613700 -1969.0058 -1969.0058 -0.55266394 -1.2163474 -0.7403299 0.29868551 -1969.0058 0 1613800 -1969.0058 -1969.0058 -0.20013672 -0.059944073 -0.78950984 0.24904376 -1969.0058 0 1613900 -1969.0058 -1969.0058 0.00082121418 -0.00041712013 0.00037299828 0.0025077644 -1969.0058 0 1614000 -1969.0058 -1969.0058 4.0440189e-06 6.6726893e-07 9.5367693e-08 1.136942e-05 -1969.0058 0 1614046 -1969.0058 -1969.0058 4.9055357e-06 9.0119534e-06 1.2776807e-06 4.4269731e-06 -1969.0058 0 Loop time of 2.60071 on 1 procs for 1025 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 = -1968.90016867 -1969.00578506 -1969.00578506 Force two-norm initial, final = 16.7551 9.29047e-09 Force max component initial, final = 15.9348 7.82084e-09 Final line search alpha, max atom move = 1 7.82084e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9818 | 1.9818 | 1.9818 | 0.0 | 76.20 Neigh | 0.25024 | 0.25024 | 0.25024 | 0.0 | 9.62 Comm | 0.12271 | 0.12271 | 0.12271 | 0.0 | 4.72 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.04 Other | | 0.2446 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1614046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614046 -1969.9613 -1969.9613 -5536.5408 536.13547 -874.18639 -16271.572 -1969.9613 0 1614100 -1970.0409 -1970.0409 -2678.228 -1159.1649 -3911.836 -2963.6832 -1970.0409 0 1614200 -1970.0446 -1970.0446 -232.98844 -252.80214 -233.43493 -212.72824 -1970.0446 0 1614300 -1970.0446 -1970.0446 -39.035613 15.542362 -84.810494 -47.838708 -1970.0446 0 1614400 -1970.0446 -1970.0446 -5.5670151 -25.814166 -2.184529 11.297649 -1970.0446 0 1614500 -1970.0446 -1970.0446 0.036407343 0.096063861 0.25394297 -0.2407848 -1970.0446 0 1614600 -1970.0446 -1970.0446 0.025057993 0.0042185566 0.034431265 0.036524159 -1970.0446 0 1614700 -1970.0446 -1970.0446 0.00043314588 0.00050960307 0.0011093629 -0.00031952835 -1970.0446 0 1614800 -1970.0446 -1970.0446 1.4993538e-07 -3.0193386e-06 -8.0167479e-07 4.2708195e-06 -1970.0446 0 1614878 -1970.0446 -1970.0446 -4.1082079e-08 -5.0460863e-08 -7.1319638e-08 -1.4657346e-09 -1970.0446 0 Loop time of 2.21938 on 1 procs for 832 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 = -1969.96128249 -1970.04464365 -1970.04464365 Force two-norm initial, final = 14.8459 1.162e-10 Force max component initial, final = 14.1228 6.18813e-11 Final line search alpha, max atom move = 1 6.18813e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5825 | 1.5825 | 1.5825 | 0.0 | 71.31 Neigh | 0.37887 | 0.37887 | 0.37887 | 0.0 | 17.07 Comm | 0.096671 | 0.096671 | 0.096671 | 0.0 | 4.36 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.05 Other | | 0.16 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 256 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 : 1614878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614878 -1970.7439 -1970.7439 -4006.9459 44.624422 -390.28608 -11675.176 -1970.7439 0 1614900 -1970.781 -1970.781 1093.6035 -65.509343 3020.793 325.52676 -1970.781 0 1615000 -1970.7859 -1970.7859 33.814019 293.9239 -172.41621 -20.065636 -1970.7859 0 1615100 -1970.7861 -1970.7861 12.127916 1.8076195 -8.9881639 43.564293 -1970.7861 0 1615200 -1970.7861 -1970.7861 -35.952753 -33.859922 -19.995173 -54.003164 -1970.7861 0 1615300 -1970.7861 -1970.7861 4.539665 7.2641697 2.1045629 4.2502623 -1970.7861 0 1615400 -1970.7861 -1970.7861 -0.039139309 -0.030412311 -0.0072190685 -0.079786548 -1970.7861 0 1615500 -1970.7861 -1970.7861 0.007158391 0.0039807583 -0.0060985795 0.023592994 -1970.7861 0 1615600 -1970.7861 -1970.7861 -2.8667451e-05 -0.0025724319 0.0023330791 0.00015335043 -1970.7861 0 1615700 -1970.7861 -1970.7861 -8.4487962e-07 -1.4868546e-06 -1.7899999e-06 7.4221558e-07 -1970.7861 0 1615800 -1970.7861 -1970.7861 1.6450515e-07 6.6553772e-09 2.4709783e-07 2.3976225e-07 -1970.7861 0 1615803 -1970.7861 -1970.7861 3.4932503e-08 4.2562745e-08 3.1873927e-08 3.0360838e-08 -1970.7861 0 Loop time of 2.7258 on 1 procs for 925 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 = -1970.7439064 -1970.7861396 -1970.7861396 Force two-norm initial, final = 10.6459 6.56252e-11 Force max component initial, final = 10.1295 3.6915e-11 Final line search alpha, max atom move = 1 3.6915e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0374 | 2.0374 | 2.0374 | 0.0 | 74.74 Neigh | 0.3763 | 0.3763 | 0.3763 | 0.0 | 13.81 Comm | 0.10039 | 0.10039 | 0.10039 | 0.0 | 3.68 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.04 Other | | 0.2104 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1615803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615803 -1971.0675 -1971.0675 -1582.8782 -492.78456 340.08046 -4595.9304 -1971.0675 0 1615900 -1971.0738 -1971.0738 -62.862835 -65.75252 -54.092048 -68.743937 -1971.0738 0 1616000 -1971.0739 -1971.0739 7.5798787 16.701779 7.9725341 -1.9346769 -1971.0739 0 1616100 -1971.0739 -1971.0739 1.6242621 5.1070452 -3.3760335 3.1417748 -1971.0739 0 1616200 -1971.0739 -1971.0739 1.4553342 2.7234688 -0.38984652 2.0323803 -1971.0739 0 1616300 -1971.0739 -1971.0739 0.11894566 0.081537028 0.34633088 -0.07103093 -1971.0739 0 1616400 -1971.0739 -1971.0739 -0.0028650194 -0.0049508679 -0.0044920873 0.000847897 -1971.0739 0 1616500 -1971.0739 -1971.0739 -4.463126e-06 9.9361343e-07 -2.5748378e-05 1.1365387e-05 -1971.0739 0 1616570 -1971.0739 -1971.0739 -2.6365683e-05 -1.1281384e-05 -4.1133808e-05 -2.6681856e-05 -1971.0739 0 Loop time of 2.91026 on 1 procs for 767 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 = -1971.06749672 -1971.07387436 -1971.07387436 Force two-norm initial, final = 4.22486 4.37571e-08 Force max component initial, final = 3.98646 3.56751e-08 Final line search alpha, max atom move = 1 3.56751e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9426 | 1.9426 | 1.9426 | 0.0 | 66.75 Neigh | 0.42338 | 0.42338 | 0.42338 | 0.0 | 14.55 Comm | 0.19032 | 0.19032 | 0.19032 | 0.0 | 6.54 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.03 Other | | 0.3528 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 1616570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616570 -1970.8451 -1970.8451 1260.1517 -1139.3975 1126.8258 3793.0268 -1970.8451 0 1616600 -1970.849 -1970.849 -56.505443 -23.530141 -37.027969 -108.95822 -1970.849 0 1616700 -1970.8492 -1970.8492 21.44399 31.246461 18.080422 15.005087 -1970.8492 0 1616800 -1970.8493 -1970.8493 4.988547 -0.69735817 12.382181 3.2808177 -1970.8493 0 1616900 -1970.8493 -1970.8493 -1.8862217 -2.1275628 -1.7797926 -1.7513098 -1970.8493 0 1616950 -1970.8493 -1970.8493 0.42174038 0.42286358 -0.5950418 1.4373994 -1970.8493 0 Loop time of 1.35562 on 1 procs for 380 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 = -1970.84507721 -1970.84925387 -1970.84925387 Force two-norm initial, final = 3.727 0.00158638 Force max component initial, final = 3.28971 0.00124663 Final line search alpha, max atom move = 1 0.00124663 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80801 | 0.80801 | 0.80801 | 0.0 | 59.60 Neigh | 0.37878 | 0.37878 | 0.37878 | 0.0 | 27.94 Comm | 0.065497 | 0.065497 | 0.065497 | 0.0 | 4.83 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.03 Other | | 0.1028 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1616950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616950 -1970.1542 -1970.1542 3793.43 -1840.4113 1812.1074 11408.594 -1970.1542 0 1617000 -1970.1882 -1970.1882 -592.51759 -452.14071 -1189.6628 -135.74929 -1970.1882 0 1617100 -1970.1901 -1970.1901 -134.97597 -305.90606 -56.017078 -43.00478 -1970.1901 0 1617200 -1970.1901 -1970.1901 -0.50576446 -2.8733396 -26.381733 27.737779 -1970.1901 0 1617300 -1970.1901 -1970.1901 1.6917463 -18.815531 17.86555 6.0252197 -1970.1901 0 1617400 -1970.1901 -1970.1901 -0.24124776 -0.41228594 -0.31589931 0.0044419798 -1970.1901 0 1617500 -1970.1901 -1970.1901 -0.018635874 -0.023289272 -0.056422241 0.02380389 -1970.1901 0 1617600 -1970.1901 -1970.1901 -0.00084237757 0.0014528064 -0.0026622418 -0.0013176973 -1970.1901 0 1617698 -1970.1901 -1970.1901 0.0046079503 0.0063947046 0.003719148 0.0037099982 -1970.1901 0 Loop time of 1.49056 on 1 procs for 748 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 = -1970.15415328 -1970.1901116 -1970.1901116 Force two-norm initial, final = 10.6488 7.18966e-06 Force max component initial, final = 9.89546 5.54858e-06 Final line search alpha, max atom move = 1 5.54858e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 74.58 Neigh | 0.18403 | 0.18403 | 0.18403 | 0.0 | 12.35 Comm | 0.050242 | 0.050242 | 0.050242 | 0.0 | 3.37 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.05 Other | | 0.1437 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1617698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617698 -1969.1837 -1969.1837 5796.9929 -1954.1317 2286.7033 17058.407 -1969.1837 0 1617700 -1969.189 -1969.189 642.11682 3043.5284 2133.6073 -3250.7852 -1969.189 0 1617800 -1969.258 -1969.258 212.3508 398.51924 -233.81045 472.34361 -1969.258 0 1617900 -1969.2582 -1969.2582 -25.791884 -29.257373 -33.125236 -14.993042 -1969.2582 0 1618000 -1969.2582 -1969.2582 6.3450148 3.5047775 5.1785727 10.351694 -1969.2582 0 1618100 -1969.2582 -1969.2582 -1.4962397 3.7261164 -7.3861196 -0.82871605 -1969.2582 0 1618200 -1969.2582 -1969.2582 -0.40582419 0.65458673 0.11078372 -1.982843 -1969.2582 0 1618300 -1969.2582 -1969.2582 0.10657405 0.0037397361 0.11238799 0.20359442 -1969.2582 0 1618336 -1969.2582 -1969.2582 0.15900069 0.34538059 0.10005605 0.031565433 -1969.2582 0 Loop time of 2.17821 on 1 procs for 638 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 = -1969.1836526 -1969.25822347 -1969.25822347 Force two-norm initial, final = 15.7499 0.000324731 Force max component initial, final = 14.7992 0.000299787 Final line search alpha, max atom move = 1 0.000299787 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 66.15 Neigh | 0.4862 | 0.4862 | 0.4862 | 0.0 | 22.32 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 4.86 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.03 Other | | 0.1442 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 1618336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618336 -1968.1228 -1968.1228 6521.8544 -2177.2816 2339.3066 19403.538 -1968.1228 0 1618400 -1968.2142 -1968.2142 135.58387 808.19419 -189.04458 -212.39801 -1968.2142 0 1618500 -1968.2173 -1968.2173 -14.874594 -10.089542 -5.0924701 -29.441771 -1968.2173 0 1618600 -1968.2174 -1968.2174 65.346319 152.07463 -20.889933 64.854261 -1968.2174 0 1618700 -1968.2174 -1968.2174 -15.446698 -16.277953 -21.587751 -8.4743903 -1968.2174 0 1618800 -1968.2174 -1968.2174 -0.34956282 -0.25934513 0.16289685 -0.9522402 -1968.2174 0 1618900 -1968.2174 -1968.2174 -0.11965481 0.23323031 -0.30653585 -0.28565888 -1968.2174 0 1618954 -1968.2174 -1968.2174 -0.10841801 0.075181273 -0.2906012 -0.1098341 -1968.2174 0 Loop time of 1.84931 on 1 procs for 618 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 = -1968.12284598 -1968.21737851 -1968.21737851 Force two-norm initial, final = 17.8854 0.000311315 Force max component initial, final = 16.8395 0.00025228 Final line search alpha, max atom move = 1 0.00025228 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1813 | 1.1813 | 1.1813 | 0.0 | 63.88 Neigh | 0.43109 | 0.43109 | 0.43109 | 0.0 | 23.31 Comm | 0.06732 | 0.06732 | 0.06732 | 0.0 | 3.64 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.05 Other | | 0.1686 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618954 -1968.8667 -1968.8667 -3824.3458 -780.12347 473.37519 -11166.289 -1968.8667 0 1619000 -1968.9016 -1968.9016 -287.51128 -302.97316 -22.201348 -537.35934 -1968.9016 0 1619100 -1968.9038 -1968.9038 141.93446 158.77513 171.71998 95.308256 -1968.9038 0 1619200 -1968.9038 -1968.9038 -5.1214308 -1.7571869 -6.1194031 -7.4877024 -1968.9038 0 1619300 -1968.9038 -1968.9038 -12.33402 -3.2687225 -14.469399 -19.263937 -1968.9038 0 1619400 -1968.9038 -1968.9038 -0.29971592 -0.061208161 0.028063181 -0.86600277 -1968.9038 0 1619500 -1968.9038 -1968.9038 0.48271017 1.1142619 0.27433878 0.059529863 -1968.9038 0 1619600 -1968.9038 -1968.9038 0.1944271 0.27793742 0.024722223 0.28062166 -1968.9038 0 1619663 -1968.9038 -1968.9038 -0.49884325 -0.36295813 -0.55535127 -0.57822035 -1968.9038 0 Loop time of 2.00997 on 1 procs for 709 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 = -1968.86674562 -1968.90380838 -1968.90380838 Force two-norm initial, final = 10.1957 0.000767898 Force max component initial, final = 9.69453 0.000502024 Final line search alpha, max atom move = 1 0.000502024 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4006 | 1.4006 | 1.4006 | 0.0 | 69.68 Neigh | 0.39572 | 0.39572 | 0.39572 | 0.0 | 19.69 Comm | 0.055601 | 0.055601 | 0.055601 | 0.0 | 2.77 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.04 Other | | 0.1571 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 1619663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619663 -1967.8229 -1967.8229 6209.4706 -2496.4367 2625.0561 18499.792 -1967.8229 0 1619700 -1967.904 -1967.904 -1970.7062 -4468.7227 -1054.6824 -388.71338 -1967.904 0 1619800 -1967.9089 -1967.9089 -223.36413 -242.51417 32.453764 -460.03199 -1967.9089 0 1619900 -1967.9091 -1967.9091 -28.294975 -29.092072 37.174843 -92.967694 -1967.9091 0 1620000 -1967.9091 -1967.9091 -2.4173565 5.6505792 -11.072033 -1.8306161 -1967.9091 0 1620100 -1967.9091 -1967.9091 -1.4783179 -1.2743465 -1.9973396 -1.1632677 -1967.9091 0 1620200 -1967.9091 -1967.9091 -0.029919889 0.03692397 -0.16495626 0.03827262 -1967.9091 0 1620300 -1967.9091 -1967.9091 -0.0053395743 -0.02271096 2.5610754e-05 0.0066666262 -1967.9091 0 1620400 -1967.9091 -1967.9091 -0.00046886782 0.0022267661 0.0052637756 -0.0088971452 -1967.9091 0 1620500 -1967.9091 -1967.9091 -2.4553062e-07 2.818134e-08 -4.5186088e-07 -3.1291231e-07 -1967.9091 0 1620600 -1967.9091 -1967.9091 1.460241e-08 1.9348057e-08 1.6921618e-09 2.2767011e-08 -1967.9091 0 1620640 -1967.9091 -1967.9091 7.89145e-09 -2.915155e-08 2.7694461e-08 2.5131439e-08 -1967.9091 0 Loop time of 2.6214 on 1 procs for 977 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 = -1967.8229009 -1967.90909273 -1967.90909273 Force two-norm initial, final = 17.1395 4.65858e-11 Force max component initial, final = 16.0572 2.53152e-11 Final line search alpha, max atom move = 1 2.53152e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8734 | 1.8734 | 1.8734 | 0.0 | 71.46 Neigh | 0.34486 | 0.34486 | 0.34486 | 0.0 | 13.16 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 4.07 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.04 Other | | 0.2951 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 187 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 : 1620640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620640 -1966.9044 -1966.9044 5987.7016 -2162.6765 2336.6021 17789.179 -1966.9044 0 1620700 -1966.9797 -1966.9797 -20.289635 -213.74821 21.829649 131.04966 -1966.9797 0 1620800 -1966.9813 -1966.9813 -42.531354 -17.344309 -17.207208 -93.042545 -1966.9813 0 1620900 -1966.9815 -1966.9815 -0.81141233 50.471019 -27.746231 -25.159025 -1966.9815 0 1621000 -1966.9815 -1966.9815 -1.5104619 -2.0668524 -0.64218774 -1.8223456 -1966.9815 0 1621100 -1966.9815 -1966.9815 -0.066364165 -0.053204833 -0.098406806 -0.047480856 -1966.9815 0 1621200 -1966.9815 -1966.9815 -1.1065431e-05 -2.4492647e-05 -3.5634758e-05 2.6931113e-05 -1966.9815 0 1621300 -1966.9815 -1966.9815 8.6010531e-07 5.5745068e-07 1.3424627e-06 6.8040256e-07 -1966.9815 0 1621342 -1966.9815 -1966.9815 -3.6759567e-08 -2.6117738e-08 -4.6795898e-08 -3.7365066e-08 -1966.9815 0 Loop time of 2.58586 on 1 procs for 702 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 = -1966.90437982 -1966.98151076 -1966.98151076 Force two-norm initial, final = 16.4051 8.01144e-11 Force max component initial, final = 15.4462 4.06455e-11 Final line search alpha, max atom move = 1 4.06455e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8714 | 1.8714 | 1.8714 | 0.0 | 72.37 Neigh | 0.4202 | 0.4202 | 0.4202 | 0.0 | 16.25 Comm | 0.079445 | 0.079445 | 0.079445 | 0.0 | 3.07 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.03 Other | | 0.2138 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 211 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 : 1621342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621342 -1966.1117 -1966.1117 5110.9796 -2037.5658 1941.3129 15429.192 -1966.1117 0 1621400 -1966.1694 -1966.1694 -506.11287 -222.15329 -797.46925 -498.71606 -1966.1694 0 1621500 -1966.1708 -1966.1708 89.212464 140.31511 191.82423 -64.501949 -1966.1708 0 1621600 -1966.1709 -1966.1709 40.409176 64.847807 -6.7149027 63.094625 -1966.1709 0 1621700 -1966.1709 -1966.1709 0.89594328 11.222636 -26.242236 17.70743 -1966.1709 0 1621800 -1966.1709 -1966.1709 0.90875612 -3.4660549 6.8457438 -0.65342055 -1966.1709 0 1621900 -1966.1709 -1966.1709 -0.024343602 -0.064297963 -0.10825336 0.099520517 -1966.1709 0 1622000 -1966.1709 -1966.1709 0.04511025 -0.018083397 0.074550609 0.07886354 -1966.1709 0 1622100 -1966.1709 -1966.1709 -3.6776568e-05 3.6807695e-06 3.6062566e-05 -0.00015007304 -1966.1709 0 1622200 -1966.1709 -1966.1709 3.2371214e-08 4.1425975e-08 3.4619774e-08 2.1067893e-08 -1966.1709 0 1622217 -1966.1709 -1966.1709 2.1660982e-08 4.716043e-08 2.7455127e-08 -9.6326099e-09 -1966.1709 0 Loop time of 2.36234 on 1 procs for 875 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 = -1966.11173121 -1966.17089517 -1966.17089517 Force two-norm initial, final = 14.2458 6.26436e-11 Force max component initial, final = 13.402 4.09806e-11 Final line search alpha, max atom move = 1 4.09806e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 68.37 Neigh | 0.45034 | 0.45034 | 0.45034 | 0.0 | 19.06 Comm | 0.096094 | 0.096094 | 0.096094 | 0.0 | 4.07 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.04 Other | | 0.1995 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 250 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 : 1622217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622217 -1965.463 -1965.463 4274.619 -1548.0734 1584.4725 12787.458 -1965.463 0 1622300 -1965.5032 -1965.5032 -605.93343 -424.64783 -1493.6979 100.54546 -1965.5032 0 1622400 -1965.5037 -1965.5037 10.917277 11.212366 3.8971849 17.642281 -1965.5037 0 1622500 -1965.5037 -1965.5037 -5.3036946 -2.9874651 -4.7411407 -8.1824781 -1965.5037 0 1622600 -1965.5037 -1965.5037 -1.3421098 -3.176832 -0.79237848 -0.057119024 -1965.5037 0 1622700 -1965.5037 -1965.5037 0.22955018 1.1753054 -0.69785392 0.21119909 -1965.5037 0 1622800 -1965.5037 -1965.5037 0.00015275925 0.00018298366 0.00099945901 -0.00072416491 -1965.5037 0 1622900 -1965.5037 -1965.5037 2.9165732e-05 1.1729275e-05 1.1075236e-05 6.4692687e-05 -1965.5037 0 1623000 -1965.5037 -1965.5037 -8.0340596e-07 4.567762e-07 2.1544364e-07 -3.0824377e-06 -1965.5037 0 1623023 -1965.5037 -1965.5037 2.0142426e-08 -3.9018328e-08 -1.1988816e-08 1.1143442e-07 -1965.5037 0 Loop time of 1.90387 on 1 procs for 806 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 = -1965.4630002 -1965.50374988 -1965.50374988 Force two-norm initial, final = 11.7832 2.17266e-10 Force max component initial, final = 11.111 9.68243e-11 Final line search alpha, max atom move = 1 9.68243e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3541 | 1.3541 | 1.3541 | 0.0 | 71.12 Neigh | 0.31095 | 0.31095 | 0.31095 | 0.0 | 16.33 Comm | 0.079121 | 0.079121 | 0.079121 | 0.0 | 4.16 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.05 Other | | 0.1585 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60044 ave 60044 max 60044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60044 Ave neighs/atom = 517.621 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 : 1623023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623023 -1964.966 -1964.966 3232.8223 -1287.7589 1173.7381 9812.4879 -1964.966 0 1623100 -1964.9899 -1964.9899 -85.816636 38.993231 32.551231 -328.99437 -1964.9899 0 1623200 -1964.9902 -1964.9902 -10.278675 -31.750462 0.65711398 0.2573224 -1964.9902 0 1623300 -1964.9902 -1964.9902 -5.7778678 -8.2693786 -2.4469604 -6.6172645 -1964.9902 0 1623400 -1964.9902 -1964.9902 -1.6655619 -2.2910044 -2.2670107 -0.43867055 -1964.9902 0 1623500 -1964.9902 -1964.9902 -0.89015703 -0.20970048 -2.0848444 -0.37592617 -1964.9902 0 1623590 -1964.9902 -1964.9902 0.0017701136 0.0042695654 0.0051062401 -0.0040654648 -1964.9902 0 Loop time of 2.19049 on 1 procs for 567 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 = -1964.96596444 -1964.99022144 -1964.99022144 Force two-norm initial, final = 9.04591 1.78831e-05 Force max component initial, final = 8.5285 4.43896e-06 Final line search alpha, max atom move = 1 4.43896e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5336 | 1.5336 | 1.5336 | 0.0 | 70.01 Neigh | 0.30609 | 0.30609 | 0.30609 | 0.0 | 13.97 Comm | 0.14111 | 0.14111 | 0.14111 | 0.0 | 6.44 Output | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.94 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.03 Other | | 0.1884 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 1623590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623590 -1964.6231 -1964.6231 2223.4943 -968.71631 820.24971 6818.9494 -1964.6231 0 1623600 -1964.6324 -1964.6324 1459.2671 2732.537 710.54681 934.71766 -1964.6324 0 1623700 -1964.6348 -1964.6348 -118.62742 33.599361 -17.400933 -372.08068 -1964.6348 0 1623800 -1964.6348 -1964.6348 2.8821894 2.5387054 3.3269499 2.7809129 -1964.6348 0 1623900 -1964.6348 -1964.6348 -2.9720202 -4.197121 -0.17814896 -4.5407905 -1964.6348 0 1624000 -1964.6348 -1964.6348 -0.52779109 -0.48801571 -0.19595166 -0.89940591 -1964.6348 0 1624025 -1964.6348 -1964.6348 0.35076335 1.2270645 0.68529355 -0.86006804 -1964.6348 0 Loop time of 1.75588 on 1 procs for 435 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 = -1964.62311924 -1964.63484653 -1964.63484653 Force two-norm initial, final = 6.28953 0.00159456 Force max component initial, final = 5.92798 0.00106692 Final line search alpha, max atom move = 1 0.00106692 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2241 | 1.2241 | 1.2241 | 0.0 | 69.72 Neigh | 0.28886 | 0.28886 | 0.28886 | 0.0 | 16.45 Comm | 0.051461 | 0.051461 | 0.051461 | 0.0 | 2.93 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.03 Other | | 0.1908 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 157 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 : 1624025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624025 -1964.4352 -1964.4352 1366.5304 -356.85397 504.55666 3951.8885 -1964.4352 0 1624100 -1964.4387 -1964.4387 -147.41551 -311.95933 -614.35502 484.06783 -1964.4387 0 1624200 -1964.4389 -1964.4389 -12.204546 -27.494041 23.626726 -32.746324 -1964.4389 0 1624300 -1964.4389 -1964.4389 5.0971783 0.42179652 -4.1648952 19.034633 -1964.4389 0 1624400 -1964.4389 -1964.4389 0.21003543 0.51329065 0.035425471 0.081390178 -1964.4389 0 1624500 -1964.4389 -1964.4389 -0.0044253123 -0.0044539053 -0.0042479244 -0.0045741074 -1964.4389 0 1624600 -1964.4389 -1964.4389 -0.00097921058 -0.0025187908 0.00094154884 -0.0013603898 -1964.4389 0 1624700 -1964.4389 -1964.4389 -1.477647e-06 -7.2556228e-06 3.4132955e-06 -5.906137e-07 -1964.4389 0 1624800 -1964.4389 -1964.4389 6.2318168e-08 -3.6030252e-08 -8.4644123e-08 3.0762888e-07 -1964.4389 0 1624879 -1964.4389 -1964.4389 -5.1829814e-09 -4.8482965e-09 -2.4073023e-08 1.3372376e-08 -1964.4389 0 Loop time of 1.62759 on 1 procs for 854 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 = -1964.43515224 -1964.43888668 -1964.43888668 Force two-norm initial, final = 3.61502 3.89539e-11 Force max component initial, final = 3.43606 2.09327e-11 Final line search alpha, max atom move = 1 2.09327e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.263 | 1.263 | 1.263 | 0.0 | 77.60 Neigh | 0.14615 | 0.14615 | 0.14615 | 0.0 | 8.98 Comm | 0.054735 | 0.054735 | 0.054735 | 0.0 | 3.36 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.06 Other | | 0.1625 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1624879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624879 -1964.4014 -1964.4014 161.46662 -171.29098 21.138404 634.55244 -1964.4014 0 1624900 -1964.4015 -1964.4015 17.262112 15.378044 20.241079 16.167213 -1964.4015 0 1625000 -1964.4015 -1964.4015 3.0041104 5.8940124 2.2231128 0.8952061 -1964.4015 0 1625100 -1964.4015 -1964.4015 0.49845005 1.4387131 0.52221003 -0.46557298 -1964.4015 0 1625102 -1964.4015 -1964.4015 0.60394141 -0.029062055 0.585399 1.2554873 -1964.4015 0 Loop time of 0.377321 on 1 procs for 223 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.40137728 -1964.40150269 -1964.40150269 Force two-norm initial, final = 0.601596 0.00140856 Force max component initial, final = 0.551779 0.00109171 Final line search alpha, max atom move = 1 0.00109171 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27982 | 0.27982 | 0.27982 | 0.0 | 74.16 Neigh | 0.0503 | 0.0503 | 0.0503 | 0.0 | 13.33 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 3.73 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.06 Other | | 0.03284 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 1625102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625102 -1964.5215 -1964.5215 -760.95155 273.72091 -272.18712 -2284.3884 -1964.5215 0 1625200 -1964.5228 -1964.5228 -8.3765932 -14.474441 -10.385876 -0.26946264 -1964.5228 0 1625300 -1964.5228 -1964.5228 -0.65617003 -0.49285548 2.4051655 -3.8808201 -1964.5228 0 1625400 -1964.5228 -1964.5228 0.19354345 0.35258983 0.1403265 0.087714017 -1964.5228 0 1625500 -1964.5228 -1964.5228 -0.30255033 -0.96739133 -0.30026067 0.360001 -1964.5228 0 1625600 -1964.5228 -1964.5228 0.00051775495 0.00020691593 0.0003841721 0.00096217682 -1964.5228 0 1625700 -1964.5228 -1964.5228 0.00010514383 8.0907241e-05 -0.00018745391 0.00042197815 -1964.5228 0 1625800 -1964.5228 -1964.5228 1.4093205e-06 -2.7690294e-06 4.0048535e-06 2.9921374e-06 -1964.5228 0 1625900 -1964.5228 -1964.5228 3.8184837e-07 1.6207718e-06 -5.0537456e-07 3.0147862e-08 -1964.5228 0 1625924 -1964.5228 -1964.5228 8.2634374e-08 3.7527243e-07 7.869175e-09 -1.3523848e-07 -1964.5228 0 Loop time of 2.35973 on 1 procs for 822 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 = -1964.52145033 -1964.52278152 -1964.52278152 Force two-norm initial, final = 2.09623 3.52785e-10 Force max component initial, final = 1.98643 3.26305e-10 Final line search alpha, max atom move = 1 3.26305e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7839 | 1.7839 | 1.7839 | 0.0 | 75.60 Neigh | 0.24804 | 0.24804 | 0.24804 | 0.0 | 10.51 Comm | 0.11003 | 0.11003 | 0.11003 | 0.0 | 4.66 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.04 Other | | 0.2166 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1625924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625924 -1964.7959 -1964.7959 -1675.4007 782.06639 -605.27289 -5202.9957 -1964.7959 0 1626000 -1964.8027 -1964.8027 -97.647585 -8.0071131 -119.83912 -165.09652 -1964.8027 0 1626100 -1964.8029 -1964.8029 5.4150382 -25.222483 7.5527575 33.91484 -1964.8029 0 1626200 -1964.8029 -1964.8029 -3.5211584 2.3796075 -6.2594745 -6.683608 -1964.8029 0 1626300 -1964.8029 -1964.8029 -0.90037778 -0.33569253 2.249563 -4.6150038 -1964.8029 0 1626400 -1964.8029 -1964.8029 -0.0048140609 -0.053101674 -0.025694043 0.064353534 -1964.8029 0 1626500 -1964.8029 -1964.8029 0.0002374275 0.0033186844 -0.00061105436 -0.0019953476 -1964.8029 0 1626600 -1964.8029 -1964.8029 1.6367509e-05 4.4316202e-05 1.7959777e-05 -1.3173452e-05 -1964.8029 0 1626676 -1964.8029 -1964.8029 2.550033e-07 3.2751325e-07 1.8128102e-07 2.5621562e-07 -1964.8029 0 Loop time of 1.71457 on 1 procs for 752 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 = -1964.79585413 -1964.80287684 -1964.80287684 Force two-norm initial, final = 4.79169 6.89937e-10 Force max component initial, final = 4.5241 2.84738e-10 Final line search alpha, max atom move = 1 2.84738e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3111 | 1.3111 | 1.3111 | 0.0 | 76.47 Neigh | 0.15877 | 0.15877 | 0.15877 | 0.0 | 9.26 Comm | 0.051845 | 0.051845 | 0.051845 | 0.0 | 3.02 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.1918 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626676 -1965.2244 -1965.2244 -2555.0531 1002.5395 -905.75233 -7761.9465 -1965.2244 0 1626700 -1965.2391 -1965.2391 -281.90675 -75.871885 -248.86656 -520.98181 -1965.2391 0 1626800 -1965.2411 -1965.2411 14.291772 15.497298 2.5163793 24.861638 -1965.2411 0 1626900 -1965.2411 -1965.2411 -0.14119375 3.3546001 -11.992886 8.214705 -1965.2411 0 1627000 -1965.2411 -1965.2411 0.5328382 1.9543535 -0.98871821 0.63287929 -1965.2411 0 1627100 -1965.2411 -1965.2411 -0.16019227 0.10632999 -0.7823595 0.1954527 -1965.2411 0 1627155 -1965.2411 -1965.2411 0.35385271 0.3432509 0.56351884 0.1547884 -1965.2411 0 Loop time of 1.14126 on 1 procs for 479 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 = -1965.22440977 -1965.24114369 -1965.24114369 Force two-norm initial, final = 7.14832 0.000632077 Force max component initial, final = 6.74833 0.000489846 Final line search alpha, max atom move = 1 0.000489846 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77286 | 0.77286 | 0.77286 | 0.0 | 67.72 Neigh | 0.23496 | 0.23496 | 0.23496 | 0.0 | 20.59 Comm | 0.036606 | 0.036606 | 0.036606 | 0.0 | 3.21 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.04 Other | | 0.09619 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1627155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627155 -1965.8053 -1965.8053 -3423.1351 1267.2737 -1227.9824 -10308.697 -1965.8053 0 1627200 -1965.8341 -1965.8341 -95.670881 -11.221043 -37.962287 -237.82931 -1965.8341 0 1627300 -1965.8356 -1965.8356 -0.0067401355 -74.230868 75.178524 -0.96787583 -1965.8356 0 1627400 -1965.8356 -1965.8356 0.29972477 0.033573391 -0.73972108 1.605322 -1965.8356 0 1627500 -1965.8356 -1965.8356 -2.1415002 -0.43225569 -0.21371798 -5.7785268 -1965.8356 0 1627600 -1965.8356 -1965.8356 -1.6613968 -2.9998533 -1.044602 -0.93973506 -1965.8356 0 1627700 -1965.8356 -1965.8356 0.039041705 -0.1180255 0.27041541 -0.035264795 -1965.8356 0 1627800 -1965.8356 -1965.8356 0.00042638077 9.9285085e-05 0.00023534542 0.00094451181 -1965.8356 0 1627900 -1965.8356 -1965.8356 -5.888843e-06 -3.01737e-05 -1.632309e-05 2.8830261e-05 -1965.8356 0 1627986 -1965.8356 -1965.8356 3.0622684e-07 4.2231301e-08 4.3848124e-07 4.3796799e-07 -1965.8356 0 Loop time of 2.84769 on 1 procs for 831 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 = -1965.80533883 -1965.83558379 -1965.83558379 Force two-norm initial, final = 9.49261 5.46985e-10 Force max component initial, final = 8.96081 3.81062e-10 Final line search alpha, max atom move = 1 3.81062e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0912 | 2.0912 | 2.0912 | 0.0 | 73.44 Neigh | 0.41982 | 0.41982 | 0.41982 | 0.0 | 14.74 Comm | 0.095531 | 0.095531 | 0.095531 | 0.0 | 3.35 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.03 Other | | 0.24 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1627986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627986 -1966.534 -1966.534 -4146.2772 1580.1895 -1485.1365 -12533.885 -1966.534 0 1628000 -1966.5711 -1966.5711 -456.52933 -888.13685 51.968199 -533.41935 -1966.5711 0 1628100 -1966.5797 -1966.5797 -124.29247 -304.67362 299.41734 -367.62115 -1966.5797 0 1628200 -1966.58 -1966.58 -44.038541 -33.432005 -109.47782 10.794205 -1966.58 0 1628300 -1966.58 -1966.58 32.812202 92.906274 44.141637 -38.611306 -1966.58 0 1628400 -1966.58 -1966.58 4.3078813 1.0480495 10.547845 1.3277492 -1966.58 0 1628500 -1966.58 -1966.58 0.0092270919 0.015412205 -0.0021632683 0.014432339 -1966.58 0 1628600 -1966.58 -1966.58 0.0039663049 0.0010098972 0.0045785849 0.0063104325 -1966.58 0 1628700 -1966.58 -1966.58 9.7737813e-07 8.0658557e-05 4.7666585e-05 -0.00012539301 -1966.58 0 1628792 -1966.58 -1966.58 -4.4467097e-08 -1.9165717e-08 -8.5315308e-08 -2.8920267e-08 -1966.58 0 Loop time of 2.84812 on 1 procs for 806 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 = -1966.53404893 -1966.57998719 -1966.57998719 Force two-norm initial, final = 11.5531 1.62327e-10 Force max component initial, final = 10.8923 7.41213e-11 Final line search alpha, max atom move = 1 7.41213e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1437 | 2.1437 | 2.1437 | 0.0 | 75.27 Neigh | 0.35861 | 0.35861 | 0.35861 | 0.0 | 12.59 Comm | 0.082754 | 0.082754 | 0.082754 | 0.0 | 2.91 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.03 Other | | 0.262 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1628792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628792 -1967.3944 -1967.3944 -4776.918 1895.4771 -1760.7571 -14465.474 -1967.3944 0 1628800 -1967.437 -1967.437 -1409.2747 -1999.3978 -680.86088 -1547.5653 -1967.437 0 1628900 -1967.4564 -1967.4564 160.91043 306.30056 58.873229 117.55748 -1967.4564 0 1629000 -1967.4566 -1967.4566 -27.424033 -112.67667 122.4694 -92.064836 -1967.4566 0 1629100 -1967.4566 -1967.4566 -1.2970081 -1.8009174 0.10787872 -2.1979854 -1967.4566 0 1629200 -1967.4566 -1967.4566 0.15921167 3.6578399 -0.5564947 -2.6237102 -1967.4566 0 1629300 -1967.4566 -1967.4566 -0.051217787 0.36003209 -0.071136611 -0.44254884 -1967.4566 0 1629400 -1967.4566 -1967.4566 -0.035724699 0.32168644 -0.20667198 -0.22218856 -1967.4566 0 1629500 -1967.4566 -1967.4566 0.0027510627 0.00081145082 0.0052730821 0.0021686554 -1967.4566 0 1629600 -1967.4566 -1967.4566 5.5612199e-05 0.00047245788 0.00012005199 -0.00042567327 -1967.4566 0 1629700 -1967.4566 -1967.4566 1.2769111e-07 7.6884453e-08 -3.6235962e-07 6.6854849e-07 -1967.4566 0 1629742 -1967.4566 -1967.4566 -8.7774179e-07 -1.4168477e-06 -1.5104739e-06 2.9409629e-07 -1967.4566 0 Loop time of 3.15107 on 1 procs for 950 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 = -1967.39441741 -1967.45658128 -1967.45658128 Force two-norm initial, final = 13.3464 1.8219e-09 Force max component initial, final = 12.5671 1.31185e-09 Final line search alpha, max atom move = 1 1.31185e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3607 | 2.3607 | 2.3607 | 0.0 | 74.92 Neigh | 0.39324 | 0.39324 | 0.39324 | 0.0 | 12.48 Comm | 0.13689 | 0.13689 | 0.13689 | 0.0 | 4.34 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.03 Other | | 0.259 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 173 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 : 1629742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629742 -1968.3532 -1968.3532 -5336.5387 1986.2991 -2109.5378 -15886.378 -1968.3532 0 1629800 -1968.4262 -1968.4262 545.67266 355.89896 619.77684 661.34218 -1968.4262 0 1629900 -1968.4285 -1968.4285 -27.222545 -73.673174 -8.2186931 0.22423233 -1968.4285 0 1630000 -1968.4285 -1968.4285 -14.743799 -32.845387 1.1052642 -12.491273 -1968.4285 0 1630100 -1968.4285 -1968.4285 1.3898339 -2.9131292 4.0662653 3.0163655 -1968.4285 0 1630200 -1968.4285 -1968.4285 2.9497669 3.4251168 3.1296203 2.2945635 -1968.4285 0 1630300 -1968.4285 -1968.4285 0.29457802 0.87326165 -0.57530995 0.58578237 -1968.4285 0 1630400 -1968.4285 -1968.4285 -0.03144775 0.10940225 -0.15421838 -0.049527118 -1968.4285 0 1630500 -1968.4285 -1968.4285 -0.0001613748 0.0015633814 0.0046818978 -0.0067294037 -1968.4285 0 1630600 -1968.4285 -1968.4285 5.2359079e-07 3.4877979e-05 -3.9675629e-05 6.3684224e-06 -1968.4285 0 1630700 -1968.4285 -1968.4285 2.2047892e-07 -6.8279875e-07 6.8718518e-07 6.5705032e-07 -1968.4285 0 1630705 -1968.4285 -1968.4285 3.5659472e-08 -4.3213799e-10 1.1600214e-07 -8.5915836e-09 -1968.4285 0 Loop time of 3.37098 on 1 procs for 963 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 = -1968.35320039 -1968.42849894 -1968.42849894 Force two-norm initial, final = 14.6578 1.83821e-10 Force max component initial, final = 13.7967 1.00711e-10 Final line search alpha, max atom move = 1 1.00711e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.473 | 2.473 | 2.473 | 0.0 | 73.36 Neigh | 0.41252 | 0.41252 | 0.41252 | 0.0 | 12.24 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 3.14 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.03 Other | | 0.3784 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1630705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630705 -1969.3487 -1969.3487 -5336.0715 2132.9214 -2298.1629 -15842.973 -1969.3487 0 1630800 -1969.4254 -1969.4254 88.138064 657.81789 284.0045 -677.40819 -1969.4254 0 1630900 -1969.426 -1969.426 11.117858 17.810507 31.325689 -15.782621 -1969.426 0 1631000 -1969.426 -1969.426 -10.529892 -22.395754 -13.037888 3.8439672 -1969.426 0 1631100 -1969.426 -1969.426 0.48139403 0.42305716 -0.29364675 1.3147717 -1969.426 0 1631200 -1969.426 -1969.426 -3.6684439 -2.4716466 -4.870752 -3.6629332 -1969.426 0 1631300 -1969.426 -1969.426 0.19867417 -0.67305449 0.28257616 0.98650084 -1969.426 0 1631400 -1969.426 -1969.426 0.009413255 0.014878898 0.087298195 -0.073937328 -1969.426 0 1631497 -1969.426 -1969.426 0.012385458 0.0070560845 0.0086737933 0.021426497 -1969.426 0 Loop time of 2.64502 on 1 procs for 792 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 = -1969.34874186 -1969.42602816 -1969.42602816 Force two-norm initial, final = 14.6772 2.49514e-05 Force max component initial, final = 13.7537 1.86021e-05 Final line search alpha, max atom move = 1 1.86021e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9321 | 1.9321 | 1.9321 | 0.0 | 73.05 Neigh | 0.44093 | 0.44093 | 0.44093 | 0.0 | 16.67 Comm | 0.081097 | 0.081097 | 0.081097 | 0.0 | 3.07 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.03 Other | | 0.1899 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1631497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631497 -1970.2691 -1970.2691 -4830.9911 2148.3382 -2345.2662 -14296.045 -1970.2691 0 1631500 -1970.2796 -1970.2796 1425.9101 -12739.104 2284.5017 14732.333 -1970.2796 0 1631600 -1970.3328 -1970.3328 -138.17783 -189.9843 -86.315105 -138.2341 -1970.3328 0 1631700 -1970.3329 -1970.3329 -32.492238 -63.645439 -16.608642 -17.222633 -1970.3329 0 1631800 -1970.3329 -1970.3329 -17.780124 -20.650094 -82.78724 50.096963 -1970.3329 0 1631900 -1970.3329 -1970.3329 -1.4685748 -0.9479192 -3.8281308 0.37032549 -1970.3329 0 1632000 -1970.3329 -1970.3329 0.10160407 0.1334005 0.0064304988 0.1649812 -1970.3329 0 1632100 -1970.3329 -1970.3329 0.044050717 0.0050431242 0.093796075 0.033312951 -1970.3329 0 1632200 -1970.3329 -1970.3329 0.0022815554 0.0008811873 0.0064276428 -0.00046416399 -1970.3329 0 1632300 -1970.3329 -1970.3329 1.7273064e-05 1.7549374e-05 1.8770967e-05 1.549885e-05 -1970.3329 0 1632348 -1970.3329 -1970.3329 -7.7257295e-09 5.1453048e-08 -3.1378768e-09 -7.149236e-08 -1970.3329 0 Loop time of 2.0069 on 1 procs for 851 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 = -1970.26909125 -1970.33291855 -1970.33291855 Force two-norm initial, final = 13.3123 3.08484e-10 Force max component initial, final = 12.4062 6.2046e-11 Final line search alpha, max atom move = 1 6.2046e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 72.51 Neigh | 0.282 | 0.282 | 0.282 | 0.0 | 14.05 Comm | 0.055401 | 0.055401 | 0.055401 | 0.0 | 2.76 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.05 Other | | 0.2131 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1632348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632348 -1970.9569 -1970.9569 -3583.2052 1980.983 -2249.1695 -10481.429 -1970.9569 0 1632400 -1970.9899 -1970.9899 -789.95359 -357.72264 -180.81347 -1831.3247 -1970.9899 0 1632500 -1970.9909 -1970.9909 99.789714 -30.953346 68.975917 261.34657 -1970.9909 0 1632600 -1970.9909 -1970.9909 -8.5900509 -12.661154 9.017911 -22.12691 -1970.9909 0 1632700 -1970.9909 -1970.9909 -1.2668202 -2.7845157 2.6202984 -3.6362432 -1970.9909 0 1632800 -1970.9909 -1970.9909 0.19092449 0.31198995 0.4149129 -0.15412937 -1970.9909 0 1632900 -1970.9909 -1970.9909 0.24162986 0.20084234 0.15875061 0.36529662 -1970.9909 0 1633000 -1970.9909 -1970.9909 0.16064313 0.2758328 0.22873579 -0.022639198 -1970.9909 0 1633100 -1970.9909 -1970.9909 0.027815842 -0.25920762 0.20966426 0.13299089 -1970.9909 0 1633193 -1970.9909 -1970.9909 -5.961496e-05 0.00047956438 -0.00028329884 -0.00037511042 -1970.9909 0 Loop time of 2.66534 on 1 procs for 845 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 = -1970.95686753 -1970.99088874 -1970.99088874 Force two-norm initial, final = 9.90001 6.72744e-07 Force max component initial, final = 9.09287 4.15873e-07 Final line search alpha, max atom move = 1 4.15873e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9728 | 1.9728 | 1.9728 | 0.0 | 74.02 Neigh | 0.34961 | 0.34961 | 0.34961 | 0.0 | 13.12 Comm | 0.09145 | 0.09145 | 0.09145 | 0.0 | 3.43 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.03 Other | | 0.2504 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1633193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633193 -1971.2278 -1971.2278 -1290.3897 1830.1036 -1772.1508 -3929.1219 -1971.2278 0 1633200 -1971.2312 -1971.2312 226.11055 240.02036 208.73655 229.57474 -1971.2312 0 1633300 -1971.2327 -1971.2327 -14.771281 34.035453 -55.39646 -22.952835 -1971.2327 0 1633400 -1971.2327 -1971.2327 0.24784396 -2.104411 1.0049503 1.8429926 -1971.2327 0 1633500 -1971.2327 -1971.2327 0.43576631 -0.60952768 0.69185865 1.224968 -1971.2327 0 1633600 -1971.2327 -1971.2327 -0.064620818 0.40639236 -1.3907156 0.79046076 -1971.2327 0 1633700 -1971.2327 -1971.2327 0.53494343 0.36622507 0.89677959 0.34182562 -1971.2327 0 1633800 -1971.2327 -1971.2327 0.072344919 -0.02235712 0.10747476 0.13191712 -1971.2327 0 1633900 -1971.2327 -1971.2327 0.00075267708 0.093756035 -0.1068481 0.015350093 -1971.2327 0 1634000 -1971.2327 -1971.2327 3.0721504e-05 0.0012608217 -0.00063425489 -0.00053440228 -1971.2327 0 1634100 -1971.2327 -1971.2327 8.756618e-06 1.1632053e-05 6.7258434e-06 7.9119578e-06 -1971.2327 0 1634200 -1971.2327 -1971.2327 -1.9384111e-07 1.8795062e-07 -4.7038427e-07 -2.9908968e-07 -1971.2327 0 1634202 -1971.2327 -1971.2327 -1.4430988e-08 -2.7012927e-08 1.7516487e-08 -3.3796525e-08 -1971.2327 0 Loop time of 2.2301 on 1 procs for 1009 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 = -1971.22779317 -1971.23272047 -1971.23272047 Force two-norm initial, final = 4.21504 7.87176e-11 Force max component initial, final = 3.40781 2.93133e-11 Final line search alpha, max atom move = 1 2.93133e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6664 | 1.6664 | 1.6664 | 0.0 | 74.72 Neigh | 0.30193 | 0.30193 | 0.30193 | 0.0 | 13.54 Comm | 0.089774 | 0.089774 | 0.089774 | 0.0 | 4.03 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.05 Other | | 0.1707 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1634202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634202 -1970.9587 -1970.9587 1578.0353 1338.8754 -995.18412 4390.4146 -1970.9587 0 1634300 -1970.9642 -1970.9642 -230.80529 -237.14246 -143.47833 -311.79509 -1970.9642 0 1634400 -1970.9642 -1970.9642 -12.781835 -11.236619 -9.5688252 -17.540062 -1970.9642 0 1634500 -1970.9643 -1970.9643 4.8488152 3.6550253 1.5100897 9.3813308 -1970.9643 0 1634600 -1970.9643 -1970.9643 -0.2237436 0.40704974 0.10772071 -1.1860012 -1970.9643 0 1634700 -1970.9643 -1970.9643 -0.18423807 -0.059061231 -0.084074308 -0.40957867 -1970.9643 0 1634800 -1970.9643 -1970.9643 -0.24624597 -0.1365716 -0.23711634 -0.36504997 -1970.9643 0 1634900 -1970.9643 -1970.9643 -0.45322742 -0.57418966 -0.5163213 -0.26917129 -1970.9643 0 1635000 -1970.9643 -1970.9643 -0.0025283991 -0.0020018539 -0.00062228274 -0.0049610606 -1970.9643 0 1635100 -1970.9643 -1970.9643 4.0764603e-06 1.7891792e-05 -4.9361427e-06 -7.2626792e-07 -1970.9643 0 1635200 -1970.9643 -1970.9643 -3.2536754e-07 -4.1323742e-07 -2.052436e-07 -3.5762161e-07 -1970.9643 0 1635253 -1970.9643 -1970.9643 5.7485039e-08 -5.2468917e-08 1.3835517e-07 8.6568861e-08 -1970.9643 0 Loop time of 2.63807 on 1 procs for 1051 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 = -1970.95873916 -1970.96425111 -1970.96425111 Force two-norm initial, final = 4.25704 1.6094e-10 Force max component initial, final = 3.8076 1.20005e-10 Final line search alpha, max atom move = 1 1.20005e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0362 | 2.0362 | 2.0362 | 0.0 | 77.18 Neigh | 0.21506 | 0.21506 | 0.21506 | 0.0 | 8.15 Comm | 0.07865 | 0.07865 | 0.07865 | 0.0 | 2.98 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.04 Other | | 0.3069 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1635253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635253 -1970.1783 -1970.1783 4464.1477 713.15531 -187.56064 12866.849 -1970.1783 0 1635300 -1970.2214 -1970.2214 -232.09226 -770.8534 459.90146 -385.32485 -1970.2214 0 1635400 -1970.223 -1970.223 -22.688917 -18.662693 -23.459977 -25.944081 -1970.223 0 1635500 -1970.223 -1970.223 19.674387 17.711037 36.209009 5.1031136 -1970.223 0 1635600 -1970.223 -1970.223 1.0653556 0.87623456 1.2833477 1.0364845 -1970.223 0 1635700 -1970.223 -1970.223 -0.029583596 -0.16414681 0.0086071495 0.066788874 -1970.223 0 1635800 -1970.223 -1970.223 -0.0010210003 -0.0025767299 -0.0009322847 0.00044601368 -1970.223 0 1635900 -1970.223 -1970.223 -3.2687289e-05 -6.5665278e-05 -4.1173414e-05 8.7768243e-06 -1970.223 0 1635926 -1970.223 -1970.223 -6.957714e-08 -6.5470588e-07 -8.1940395e-07 1.2653784e-06 -1970.223 0 Loop time of 2.12868 on 1 procs for 673 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 = -1970.17828906 -1970.22300787 -1970.22300787 Force two-norm initial, final = 11.7497 3.45022e-09 Force max component initial, final = 11.1598 1.09744e-09 Final line search alpha, max atom move = 1 1.09744e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5345 | 1.5345 | 1.5345 | 0.0 | 72.09 Neigh | 0.29217 | 0.29217 | 0.29217 | 0.0 | 13.73 Comm | 0.073571 | 0.073571 | 0.073571 | 0.0 | 3.46 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.03 Other | | 0.2276 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 192 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 : 1635926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635926 -1969.0614 -1969.0614 6653.4876 -47.955616 535.06264 19473.356 -1969.0614 0 1636000 -1969.1566 -1969.1566 -526.12072 -1116.7824 -324.73144 -136.84833 -1969.1566 0 1636100 -1969.1579 -1969.1579 22.397622 69.384195 46.115032 -48.306361 -1969.1579 0 1636200 -1969.158 -1969.158 -13.461852 24.024199 -37.934174 -26.475582 -1969.158 0 1636300 -1969.158 -1969.158 5.5181303 11.514441 -2.4822815 7.5222317 -1969.158 0 1636400 -1969.158 -1969.158 0.16949274 0.17728279 0.23190978 0.099285648 -1969.158 0 1636500 -1969.158 -1969.158 0.0022291711 0.0029319994 0.0041708096 -0.0004152958 -1969.158 0 1636600 -1969.158 -1969.158 0.00097059205 0.0010081881 0.0013310962 0.00057249182 -1969.158 0 1636700 -1969.158 -1969.158 7.1121487e-07 2.0304486e-07 1.0927804e-06 8.3781935e-07 -1969.158 0 1636763 -1969.158 -1969.158 -2.713266e-07 -3.1258566e-08 3.7575095e-07 -1.1584722e-06 -1969.158 0 Loop time of 2.26317 on 1 procs for 837 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 = -1969.06138893 -1969.15797515 -1969.15797515 Force two-norm initial, final = 17.7453 1.13327e-09 Force max component initial, final = 16.8943 1.00497e-09 Final line search alpha, max atom move = 1 1.00497e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6218 | 1.6218 | 1.6218 | 0.0 | 71.66 Neigh | 0.40071 | 0.40071 | 0.40071 | 0.0 | 17.71 Comm | 0.085784 | 0.085784 | 0.085784 | 0.0 | 3.79 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.04 Other | | 0.1538 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 201 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 : 1636763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636763 -1967.8146 -1967.8146 7678.1464 -762.98761 923.07488 22874.352 -1967.8146 0 1636800 -1967.9365 -1967.9365 2684.4526 590.7479 1409.8841 6052.7259 -1967.9365 0 1636900 -1967.944 -1967.944 -35.610364 -36.453343 -110.9571 40.579347 -1967.944 0 1637000 -1967.944 -1967.944 2.5603674 -1.6503803 3.8184313 5.5130511 -1967.944 0 1637100 -1967.9441 -1967.9441 15.667471 26.609339 4.4799397 15.913133 -1967.9441 0 1637200 -1967.9441 -1967.9441 0.14757669 1.0189047 -0.95991025 0.38373566 -1967.9441 0 1637300 -1967.9441 -1967.9441 -0.44201663 -0.63267167 -0.29074949 -0.40262875 -1967.9441 0 1637400 -1967.9441 -1967.9441 -0.0034192612 -0.0024524138 -0.0030742765 -0.0047310934 -1967.9441 0 1637500 -1967.9441 -1967.9441 5.5992769e-06 1.1972785e-05 -1.2891606e-06 6.1142067e-06 -1967.9441 0 1637600 -1967.9441 -1967.9441 4.4524844e-09 2.9387539e-08 -6.3027156e-09 -9.72737e-09 -1967.9441 0 1637605 -1967.9441 -1967.9441 2.166857e-08 4.8705608e-08 1.0536777e-08 5.7633246e-09 -1967.9441 0 Loop time of 1.83505 on 1 procs for 842 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.8145943 -1967.94407143 -1967.94407143 Force two-norm initial, final = 20.8608 5.01427e-11 Force max component initial, final = 19.8526 4.22963e-11 Final line search alpha, max atom move = 1 4.22963e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 73.01 Neigh | 0.23108 | 0.23108 | 0.23108 | 0.0 | 12.59 Comm | 0.084717 | 0.084717 | 0.084717 | 0.0 | 4.62 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.05 Other | | 0.1782 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 206 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 : 1637605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637605 -1966.5832 -1966.5832 7896.5588 -1162.1065 1104.622 23747.161 -1966.5832 0 1637700 -1966.7169 -1966.7169 18.35943 -45.549466 -31.740533 132.36829 -1966.7169 0 1637800 -1966.7192 -1966.7192 -3.6584031 17.037225 5.7907164 -33.803151 -1966.7192 0 1637900 -1966.7192 -1966.7192 -1.8936591 -3.7989921 -3.8737964 1.9918113 -1966.7192 0 1638000 -1966.7192 -1966.7192 -2.229414 -0.19957918 -3.2053835 -3.2832794 -1966.7192 0 1638100 -1966.7192 -1966.7192 -0.035705992 -0.033619658 -0.013200425 -0.060297892 -1966.7192 0 1638196 -1966.7192 -1966.7192 -0.00010295723 -0.00011377077 -9.2082131e-05 -0.00010301878 -1966.7192 0 Loop time of 1.25047 on 1 procs for 591 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 = -1966.58323095 -1966.71923803 -1966.71923803 Force two-norm initial, final = 21.6568 1.32025e-06 Force max component initial, final = 20.6195 2.73099e-07 Final line search alpha, max atom move = 1 2.73099e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91413 | 0.91413 | 0.91413 | 0.0 | 73.10 Neigh | 0.18588 | 0.18588 | 0.18588 | 0.0 | 14.86 Comm | 0.042876 | 0.042876 | 0.042876 | 0.0 | 3.43 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.05 Other | | 0.1069 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1638196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638196 -1965.4498 -1965.4498 7396.9125 -1551.3259 1102.0044 22640.059 -1965.4498 0 1638200 -1965.4943 -1965.4943 -20737.146 -30655.705 -32127.321 571.58921 -1965.4943 0 1638300 -1965.5718 -1965.5718 -20.106546 -2.5838331 -37.78718 -19.948625 -1965.5718 0 1638400 -1965.5725 -1965.5725 -33.527486 -85.03432 22.754355 -38.302494 -1965.5725 0 1638500 -1965.5725 -1965.5725 -27.138664 -47.205347 -27.495161 -6.7154846 -1965.5725 0 1638600 -1965.5725 -1965.5725 0.56244995 0.6968787 0.49980879 0.49066237 -1965.5725 0 1638700 -1965.5725 -1965.5725 -0.13050599 -0.26313413 -0.4154145 0.28703065 -1965.5725 0 1638800 -1965.5725 -1965.5725 -0.10334397 -0.10519458 -0.24434031 0.03950298 -1965.5725 0 1638875 -1965.5725 -1965.5725 0.0036404823 -0.001027557 0.0018461733 0.010102831 -1965.5725 0 Loop time of 1.30254 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 = -1965.44979747 -1965.57249938 -1965.57249938 Force two-norm initial, final = 20.6585 2.26742e-05 Force max component initial, final = 19.6677 8.77609e-06 Final line search alpha, max atom move = 1 8.77609e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9245 | 0.9245 | 0.9245 | 0.0 | 70.98 Neigh | 0.2073 | 0.2073 | 0.2073 | 0.0 | 15.92 Comm | 0.063373 | 0.063373 | 0.063373 | 0.0 | 4.87 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.05 Other | | 0.1065 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 169 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 : 1638875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638875 -1964.4551 -1964.4551 6664.1664 -1546.214 1030.5214 20508.192 -1964.4551 0 1638900 -1964.5453 -1964.5453 -8.0265018 104.71725 -372.58247 243.78571 -1964.5453 0 1639000 -1964.5544 -1964.5544 -162.3508 -198.17851 -123.98031 -164.89359 -1964.5544 0 1639100 -1964.5547 -1964.5547 41.670575 47.655635 61.008558 16.347532 -1964.5547 0 1639200 -1964.5547 -1964.5547 0.012550298 -0.85686972 -1.4271567 2.3216773 -1964.5547 0 1639300 -1964.5547 -1964.5547 -0.62038942 -0.18481463 -1.3652884 -0.31106521 -1964.5547 0 1639400 -1964.5547 -1964.5547 0.63707559 1.414858 0.18863541 0.30773337 -1964.5547 0 1639500 -1964.5547 -1964.5547 -0.23338501 -0.3480362 -0.22787411 -0.12424473 -1964.5547 0 1639600 -1964.5547 -1964.5547 -0.0014167159 -0.0080473191 0.0041480962 -0.00035092482 -1964.5547 0 1639696 -1964.5547 -1964.5547 -6.917103e-06 0.00010467837 -0.00012697882 1.5491417e-06 -1964.5547 0 Loop time of 2.14522 on 1 procs for 821 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 = -1964.45513396 -1964.5547291 -1964.5547291 Force two-norm initial, final = 18.7053 2.28912e-07 Force max component initial, final = 17.8242 1.10403e-07 Final line search alpha, max atom move = 1 1.10403e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6624 | 1.6624 | 1.6624 | 0.0 | 77.49 Neigh | 0.22477 | 0.22477 | 0.22477 | 0.0 | 10.48 Comm | 0.069215 | 0.069215 | 0.069215 | 0.0 | 3.23 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.04 Other | | 0.1878 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 202 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 : 1639696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639696 -1963.6125 -1963.6125 5747.9946 -1492.3938 974.12237 17762.255 -1963.6125 0 1639700 -1963.6384 -1963.6384 -16022.013 -23808.56 -24740.584 483.10438 -1963.6384 0 1639800 -1963.6866 -1963.6866 -242.26421 -423.20235 -267.15245 -36.437839 -1963.6866 0 1639900 -1963.687 -1963.687 -38.684756 -7.3806254 -87.45472 -21.218921 -1963.687 0 1640000 -1963.687 -1963.687 46.063138 21.149493 78.594825 38.445096 -1963.687 0 1640100 -1963.687 -1963.687 -2.5816369 -6.7412251 -4.0819024 3.0782169 -1963.687 0 1640200 -1963.687 -1963.687 0.07688059 1.1156548 -0.57849938 -0.30651368 -1963.687 0 1640277 -1963.687 -1963.687 -0.074968228 0.35790575 -0.68642772 0.10361728 -1963.687 0 Loop time of 2.37389 on 1 procs for 581 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 = -1963.61248946 -1963.68701417 -1963.68701417 Force two-norm initial, final = 16.2005 0.000705383 Force max component initial, final = 15.4443 0.000597057 Final line search alpha, max atom move = 1 0.000597057 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7444 | 1.7444 | 1.7444 | 0.0 | 73.48 Neigh | 0.32802 | 0.32802 | 0.32802 | 0.0 | 13.82 Comm | 0.13056 | 0.13056 | 0.13056 | 0.0 | 5.50 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.03 Other | | 0.17 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 185 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 : 1640277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640277 -1962.9246 -1962.9246 4643.3276 -1343.605 739.03648 14534.551 -1962.9246 0 1640300 -1962.9699 -1962.9699 -1374.56 -329.17412 -1705.4601 -2089.0457 -1962.9699 0 1640400 -1962.9754 -1962.9754 -17.838322 -27.880742 -28.293504 2.6592801 -1962.9754 0 1640500 -1962.9755 -1962.9755 -0.4221709 9.9390378 -2.5203794 -8.6851711 -1962.9755 0 1640600 -1962.9755 -1962.9755 -0.89936017 -2.7914369 -1.8314388 1.9247953 -1962.9755 0 1640700 -1962.9755 -1962.9755 -0.01148015 -0.036571773 -0.020106995 0.022238318 -1962.9755 0 1640800 -1962.9755 -1962.9755 -0.0022218544 -0.0022388291 -0.00053120016 -0.0038955341 -1962.9755 0 1640900 -1962.9755 -1962.9755 -7.3652402e-06 -7.8478784e-06 -3.0434286e-06 -1.1204414e-05 -1962.9755 0 1641000 -1962.9755 -1962.9755 -4.4957709e-08 -1.2103855e-07 -3.7676751e-08 2.3842173e-08 -1962.9755 0 1641077 -1962.9755 -1962.9755 2.3840422e-08 2.6957758e-08 2.124189e-08 2.3321617e-08 -1962.9755 0 Loop time of 2.7255 on 1 procs for 800 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 = -1962.92461793 -1962.9754848 -1962.9754848 Force two-norm initial, final = 13.265 4.46239e-11 Force max component initial, final = 12.6428 2.34576e-11 Final line search alpha, max atom move = 1 2.34576e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1367 | 2.1367 | 2.1367 | 0.0 | 78.40 Neigh | 0.31649 | 0.31649 | 0.31649 | 0.0 | 11.61 Comm | 0.0854 | 0.0854 | 0.0854 | 0.0 | 3.13 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.03 Other | | 0.1859 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 153 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 : 1641077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641077 -1962.3877 -1962.3877 3631.4756 -1066.7341 583.30581 11377.855 -1962.3877 0 1641100 -1962.4157 -1962.4157 486.31082 643.69647 -116.2896 931.52559 -1962.4157 0 1641200 -1962.4191 -1962.4191 -157.7009 -309.87392 0.40892094 -163.6377 -1962.4191 0 1641300 -1962.4192 -1962.4192 -6.7827846 -7.4204356 -4.3663663 -8.5615519 -1962.4192 0 1641400 -1962.4192 -1962.4192 -6.034663 -15.283237 0.84621398 -3.6669661 -1962.4192 0 1641500 -1962.4192 -1962.4192 -0.18120596 -0.29845035 0.1960166 -0.44118413 -1962.4192 0 1641559 -1962.4192 -1962.4192 -0.025687021 0.017563436 -0.032749367 -0.061875133 -1962.4192 0 Loop time of 1.33928 on 1 procs for 482 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 = -1962.38768409 -1962.41920381 -1962.41920381 Force two-norm initial, final = 10.3818 7.81326e-05 Force max component initial, final = 9.90018 5.38392e-05 Final line search alpha, max atom move = 1 5.38392e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84033 | 0.84033 | 0.84033 | 0.0 | 62.75 Neigh | 0.3416 | 0.3416 | 0.3416 | 0.0 | 25.51 Comm | 0.03673 | 0.03673 | 0.03673 | 0.0 | 2.74 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.04 Other | | 0.12 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 1641559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641559 -1961.999 -1961.999 2548.872 -940.28236 382.21844 8204.6798 -1961.999 0 1641600 -1962.0149 -1962.0149 37.790398 -58.470947 -9.6853302 181.52747 -1962.0149 0 1641700 -1962.0157 -1962.0157 -3.2772135 -0.40559278 -16.948197 7.5221494 -1962.0157 0 1641800 -1962.0157 -1962.0157 0.75928339 0.76734772 -0.56345437 2.0739568 -1962.0157 0 1641900 -1962.0157 -1962.0157 -0.6932628 -2.5617343 1.274401 -0.79245501 -1962.0157 0 1642000 -1962.0157 -1962.0157 -0.30407185 -0.30239307 -0.46453696 -0.14528551 -1962.0157 0 1642100 -1962.0157 -1962.0157 -0.59477902 -0.8644045 -0.5506029 -0.36932966 -1962.0157 0 1642200 -1962.0157 -1962.0157 -0.072887581 -0.098244244 -0.12124937 0.00083087339 -1962.0157 0 1642300 -1962.0157 -1962.0157 0.35371394 0.088449638 0.28934033 0.68335187 -1962.0157 0 1642400 -1962.0157 -1962.0157 -0.00062765081 -0.0055698297 -0.00056849571 0.004255373 -1962.0157 0 1642500 -1962.0157 -1962.0157 0.0011103427 0.0023336668 -0.0012607716 0.0022581328 -1962.0157 0 1642600 -1962.0157 -1962.0157 -0.00038861693 -0.00066553839 0.00025951936 -0.00075983177 -1962.0157 0 1642624 -1962.0157 -1962.0157 -6.5818678e-07 -0.00011309861 5.8657516e-05 5.2466538e-05 -1962.0157 0 Loop time of 2.34439 on 1 procs for 1065 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 = -1961.99904966 -1962.01571208 -1962.01571208 Force two-norm initial, final = 7.4991 1.25392e-07 Force max component initial, final = 7.14098 9.84566e-08 Final line search alpha, max atom move = 1 9.84566e-08 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8777 | 1.8777 | 1.8777 | 0.0 | 80.09 Neigh | 0.16058 | 0.16058 | 0.16058 | 0.0 | 6.85 Comm | 0.084428 | 0.084428 | 0.084428 | 0.0 | 3.60 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.05 Other | | 0.2203 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1642624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642624 -1961.7548 -1961.7548 1663.7953 -541.24801 295.34337 5237.2904 -1961.7548 0 1642700 -1961.7614 -1961.7614 -68.984815 -30.720519 -108.74652 -67.487402 -1961.7614 0 1642800 -1961.7616 -1961.7616 -3.5097052 -5.2823033 1.3039044 -6.5507168 -1961.7616 0 1642900 -1961.7616 -1961.7616 -0.94816115 0.93542046 -2.5722194 -1.2076845 -1961.7616 0 1643000 -1961.7616 -1961.7616 -0.29040169 -0.35475525 -0.14797113 -0.36847869 -1961.7616 0 1643100 -1961.7616 -1961.7616 -0.057665369 -0.069161982 -0.04288431 -0.060949815 -1961.7616 0 1643200 -1961.7616 -1961.7616 -0.023204656 -0.020857482 -0.012744844 -0.036011642 -1961.7616 0 1643300 -1961.7616 -1961.7616 -0.0087192796 -0.013938369 -0.001651695 -0.010567775 -1961.7616 0 1643400 -1961.7616 -1961.7616 0.0001921443 0.00075306135 -0.0048869308 0.0047103024 -1961.7616 0 1643469 -1961.7616 -1961.7616 -2.9741727e-06 2.6539849e-05 1.4637224e-05 -5.0099591e-05 -1961.7616 0 Loop time of 1.83641 on 1 procs for 845 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 = -1961.75483005 -1961.76156997 -1961.76156997 Force two-norm initial, final = 4.77694 5.25306e-08 Force max component initial, final = 4.55916 4.36127e-08 Final line search alpha, max atom move = 1 4.36127e-08 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 80.74 Neigh | 0.096346 | 0.096346 | 0.096346 | 0.0 | 5.25 Comm | 0.051577 | 0.051577 | 0.051577 | 0.0 | 2.81 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.05 Other | | 0.2046 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59944 ave 59944 max 59944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59944 Ave neighs/atom = 516.759 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 : 1643469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643469 -1961.6533 -1961.6533 735.5229 -99.142988 115.4509 2190.2608 -1961.6533 0 1643500 -1961.6544 -1961.6544 -116.03694 65.269294 -16.54281 -396.83731 -1961.6544 0 1643600 -1961.6545 -1961.6545 -2.4456261 -4.8413707 5.1489404 -7.644448 -1961.6545 0 1643700 -1961.6545 -1961.6545 2.1480329 3.9526668 -2.1639728 4.6554047 -1961.6545 0 1643800 -1961.6545 -1961.6545 0.27339619 1.7478875 0.61658574 -1.5442847 -1961.6545 0 1643900 -1961.6545 -1961.6545 -1.3385338 -0.79840466 -0.060471419 -3.1567252 -1961.6545 0 1644000 -1961.6545 -1961.6545 0.17822965 0.28564995 -0.12386313 0.37290215 -1961.6545 0 1644100 -1961.6545 -1961.6545 0.16473596 0.024124571 0.43916891 0.030914394 -1961.6545 0 1644200 -1961.6545 -1961.6545 0.041212111 0.053299184 0.044686804 0.025650346 -1961.6545 0 1644300 -1961.6545 -1961.6545 -1.1628443e-05 -1.1938303e-05 -7.3523742e-06 -1.5594653e-05 -1961.6545 0 1644400 -1961.6545 -1961.6545 -4.1485967e-06 -7.9397645e-06 -8.3730426e-06 3.8670171e-06 -1961.6545 0 1644441 -1961.6545 -1961.6545 6.8008611e-07 7.4519801e-07 5.2596383e-07 7.690965e-07 -1961.6545 0 Loop time of 1.82634 on 1 procs for 972 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 = -1961.65330906 -1961.65452037 -1961.65452037 Force two-norm initial, final = 1.9903 1.06832e-09 Force max component initial, final = 1.9069 6.696e-10 Final line search alpha, max atom move = 1 6.696e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4584 | 1.4584 | 1.4584 | 0.0 | 79.86 Neigh | 0.09667 | 0.09667 | 0.09667 | 0.0 | 5.29 Comm | 0.070549 | 0.070549 | 0.070549 | 0.0 | 3.86 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.05 Other | | 0.1995 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59918 ave 59918 max 59918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59918 Ave neighs/atom = 516.534 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 : 1644441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644441 -1961.693 -1961.693 -274.05099 46.395732 -56.042603 -812.50611 -1961.693 0 1644500 -1961.6931 -1961.6931 42.562223 112.29076 13.570481 1.825425 -1961.6931 0 1644600 -1961.6931 -1961.6931 -0.98049878 -0.76787501 -0.81063363 -1.3629877 -1961.6931 0 1644700 -1961.6931 -1961.6931 -0.30005777 0.07483144 -0.64403758 -0.33096716 -1961.6931 0 1644800 -1961.6931 -1961.6931 -0.066776045 -0.12956876 -0.13511366 0.064354293 -1961.6931 0 1644900 -1961.6931 -1961.6931 -0.026828893 0.035922014 0.028895532 -0.14530422 -1961.6931 0 1645000 -1961.6931 -1961.6931 -0.0010590264 -0.0027793207 0.00035284108 -0.00075059969 -1961.6931 0 1645100 -1961.6931 -1961.6931 0.0010155456 0.00074154044 -0.00076486287 0.0030699592 -1961.6931 0 1645200 -1961.6931 -1961.6931 8.8242381e-06 3.5052669e-05 9.5159602e-06 -1.8095915e-05 -1961.6931 0 1645300 -1961.6931 -1961.6931 -3.7001366e-08 -1.0197639e-07 8.5659825e-08 -9.4687535e-08 -1961.6931 0 1645326 -1961.6931 -1961.6931 -4.3287032e-09 3.2904682e-10 -3.5487206e-10 -1.2960284e-08 -1961.6931 0 Loop time of 1.69784 on 1 procs for 885 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 = -1961.69299347 -1961.69314732 -1961.69314732 Force two-norm initial, final = 0.735817 2.98691e-11 Force max component initial, final = 0.70743 1.12842e-11 Final line search alpha, max atom move = 1 1.12842e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.408 | 1.408 | 1.408 | 0.0 | 82.93 Neigh | 0.08317 | 0.08317 | 0.08317 | 0.0 | 4.90 Comm | 0.051704 | 0.051704 | 0.051704 | 0.0 | 3.05 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.05 Other | | 0.1539 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1645326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645326 -1961.8749 -1961.8749 -1096.9967 412.53918 -138.83566 -3564.6936 -1961.8749 0 1645400 -1961.8782 -1961.8782 -26.791264 88.258382 -66.029871 -102.6023 -1961.8782 0 1645500 -1961.8782 -1961.8782 -0.88504918 -3.505487 -3.7834357 4.6337751 -1961.8782 0 1645600 -1961.8782 -1961.8782 1.2679748 0.28132516 16.74808 -13.22548 -1961.8782 0 1645611 -1961.8783 -1961.8783 0.63392534 0.756871 0.48565426 0.65925076 -1961.8783 0 Loop time of 0.556533 on 1 procs for 285 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.87487873 -1961.87825 -1961.87825 Force two-norm initial, final = 3.25682 0.00137239 Force max component initial, final = 3.10363 0.000658914 Final line search alpha, max atom move = 1 0.000658914 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35676 | 0.35676 | 0.35676 | 0.0 | 64.10 Neigh | 0.13199 | 0.13199 | 0.13199 | 0.0 | 23.72 Comm | 0.022837 | 0.022837 | 0.022837 | 0.0 | 4.10 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.05 Other | | 0.04455 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1645611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645611 -1962.1997 -1962.1997 -1989.874 691.57112 -315.13412 -6346.0591 -1962.1997 0 1645700 -1962.2104 -1962.2104 204.29042 -210.60745 367.1144 456.36432 -1962.2104 0 1645800 -1962.2105 -1962.2105 5.0394887 -4.7287734 12.747035 7.1002043 -1962.2105 0 1645900 -1962.2105 -1962.2105 -0.34904938 -2.9755791 -0.61457116 2.5430021 -1962.2105 0 1646000 -1962.2105 -1962.2105 -0.54920238 0.25777565 -0.86592121 -1.0394616 -1962.2105 0 1646100 -1962.2105 -1962.2105 0.057235494 -0.015208998 0.10848961 0.078425872 -1962.2105 0 1646200 -1962.2105 -1962.2105 -0.0053622746 -0.041421424 -0.0023352046 0.027669805 -1962.2105 0 1646300 -1962.2105 -1962.2105 0.0002826225 -0.00037455131 0.0017837107 -0.00056129184 -1962.2105 0 1646400 -1962.2105 -1962.2105 4.1912184e-07 3.3378183e-06 -1.7921474e-06 -2.883054e-07 -1962.2105 0 1646500 -1962.2105 -1962.2105 -2.0245619e-07 5.2647043e-07 -3.2249581e-07 -8.1134318e-07 -1962.2105 0 1646512 -1962.2105 -1962.2105 -9.9767048e-08 2.960302e-07 1.3576332e-07 -7.3109467e-07 -1962.2105 0 Loop time of 2.53476 on 1 procs for 901 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 = -1962.19965954 -1962.21051058 -1962.21051058 Force two-norm initial, final = 5.79515 7.24837e-10 Force max component initial, final = 5.52477 6.36479e-10 Final line search alpha, max atom move = 1 6.36479e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0029 | 2.0029 | 2.0029 | 0.0 | 79.02 Neigh | 0.23195 | 0.23195 | 0.23195 | 0.0 | 9.15 Comm | 0.079934 | 0.079934 | 0.079934 | 0.0 | 3.15 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.04 Other | | 0.2188 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1646512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646512 -1962.6709 -1962.6709 -2869.2534 862.84159 -435.23715 -9035.3646 -1962.6709 0 1646600 -1962.693 -1962.693 -23.814614 -71.546444 18.794181 -18.69158 -1962.693 0 1646700 -1962.6933 -1962.6933 2.7480965 1.2054377 3.2571441 3.7817077 -1962.6933 0 1646800 -1962.6933 -1962.6933 -15.009121 -2.1038784 -30.120688 -12.802795 -1962.6933 0 1646900 -1962.6933 -1962.6933 -1.457467 -2.4341451 -1.36399 -0.57426585 -1962.6933 0 1647000 -1962.6933 -1962.6933 -0.90464608 -0.58531946 -2.24217 0.11355123 -1962.6933 0 1647100 -1962.6933 -1962.6933 0.1026763 0.068405074 0.55465175 -0.31502791 -1962.6933 0 1647200 -1962.6933 -1962.6933 0.12881387 0.14388561 0.048887438 0.19366855 -1962.6933 0 1647247 -1962.6933 -1962.6933 -0.0010061487 0.0041667651 0.006100648 -0.013285859 -1962.6933 0 Loop time of 1.58735 on 1 procs for 735 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 = -1962.67088147 -1962.69331516 -1962.69331516 Force two-norm initial, final = 8.2414 5.60555e-05 Force max component initial, final = 7.86479 1.15646e-05 Final line search alpha, max atom move = 1 1.15646e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2189 | 1.2189 | 1.2189 | 0.0 | 76.79 Neigh | 0.18101 | 0.18101 | 0.18101 | 0.0 | 11.40 Comm | 0.063705 | 0.063705 | 0.063705 | 0.0 | 4.01 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.05 Other | | 0.1228 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1647247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647247 -1963.2922 -1963.2922 -3712.0472 1072.1535 -581.25701 -11627.038 -1963.2922 0 1647300 -1963.3288 -1963.3288 -108.10165 -473.9009 274.7717 -125.17574 -1963.3288 0 1647400 -1963.3301 -1963.3301 -285.65869 -269.64951 -425.53918 -161.78738 -1963.3301 0 1647500 -1963.3302 -1963.3302 9.2145274 12.192984 6.4134666 9.0371312 -1963.3302 0 1647600 -1963.3302 -1963.3302 7.5931046 5.2355772 12.800883 4.7428537 -1963.3302 0 1647700 -1963.3302 -1963.3302 1.2511539 1.8201107 0.14756416 1.7857868 -1963.3302 0 1647800 -1963.3302 -1963.3302 1.5672032 0.32553009 3.4838775 0.89220213 -1963.3302 0 1647900 -1963.3302 -1963.3302 0.19598087 0.1910926 -0.039155924 0.43600593 -1963.3302 0 1648000 -1963.3302 -1963.3302 -0.0012891233 -0.010773588 0.0033032039 0.0036030143 -1963.3302 0 1648100 -1963.3302 -1963.3302 -8.641482e-06 -0.00014122182 0.00017243979 -5.7142421e-05 -1963.3302 0 1648170 -1963.3302 -1963.3302 -3.598415e-07 -2.7784076e-06 1.6016123e-06 9.7270827e-08 -1963.3302 0 Loop time of 2.5037 on 1 procs for 923 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 = -1963.29222779 -1963.33018141 -1963.33018141 Force two-norm initial, final = 10.6057 3.00809e-09 Force max component initial, final = 10.1184 2.41711e-09 Final line search alpha, max atom move = 1 2.41711e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8953 | 1.8953 | 1.8953 | 0.0 | 75.70 Neigh | 0.28739 | 0.28739 | 0.28739 | 0.0 | 11.48 Comm | 0.11374 | 0.11374 | 0.11374 | 0.0 | 4.54 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.04 Other | | 0.206 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 222 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 : 1648170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648170 -1964.0661 -1964.0661 -4581.1064 1189.6304 -769.42521 -14163.524 -1964.0661 0 1648200 -1964.1188 -1964.1188 -2620.7731 -3570.0476 -1772.0332 -2520.2385 -1964.1188 0 1648300 -1964.1232 -1964.1232 -32.354354 -43.08883 -49.071812 -4.9024196 -1964.1232 0 1648400 -1964.1232 -1964.1232 -22.519148 -31.137014 -16.226075 -20.194354 -1964.1232 0 1648500 -1964.1233 -1964.1233 -4.3751495 -8.3877214 0.39158232 -5.1293095 -1964.1233 0 1648600 -1964.1233 -1964.1233 -4.0187068 -6.5987128 -2.6777502 -2.7796576 -1964.1233 0 1648700 -1964.1233 -1964.1233 -0.25957453 -0.61887572 -0.10906827 -0.050779595 -1964.1233 0 1648800 -1964.1233 -1964.1233 -0.0088144482 -0.0025743126 -0.01640636 -0.0074626716 -1964.1233 0 1648900 -1964.1233 -1964.1233 0.0010152104 0.0071889592 0.009011936 -0.013155264 -1964.1233 0 1649000 -1964.1233 -1964.1233 -1.6735828e-07 -1.0048268e-06 5.2476102e-07 -2.2009075e-08 -1964.1233 0 1649044 -1964.1233 -1964.1233 3.0046475e-06 4.8892969e-06 1.2971765e-06 2.827469e-06 -1964.1233 0 Loop time of 1.74262 on 1 procs for 874 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 = -1964.0660956 -1964.12325804 -1964.12325804 Force two-norm initial, final = 12.9123 5.09142e-09 Force max component initial, final = 12.3221 4.25191e-09 Final line search alpha, max atom move = 1 4.25191e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3256 | 1.3256 | 1.3256 | 0.0 | 76.07 Neigh | 0.17341 | 0.17341 | 0.17341 | 0.0 | 9.95 Comm | 0.056675 | 0.056675 | 0.056675 | 0.0 | 3.25 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.05 Other | | 0.1858 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1649044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649044 -1964.992 -1964.992 -5380.9287 1252.6442 -884.1495 -16511.281 -1964.992 0 1649100 -1965.0682 -1965.0682 515.13429 1564.0315 162.1345 -180.76316 -1965.0682 0 1649200 -1965.0704 -1965.0704 238.91313 174.6486 262.42736 279.66344 -1965.0704 0 1649300 -1965.0706 -1965.0706 -16.031167 -66.91271 -40.552085 59.371293 -1965.0706 0 1649400 -1965.0707 -1965.0707 -5.7660333 -9.8620406 1.6400517 -9.0761111 -1965.0707 0 1649500 -1965.0707 -1965.0707 0.10918707 -0.7334463 0.99895127 0.062056254 -1965.0707 0 1649600 -1965.0707 -1965.0707 0.0090042472 0.023531971 0.019259221 -0.01577845 -1965.0707 0 1649700 -1965.0707 -1965.0707 0.0065807131 -0.0096248 -0.011335892 0.040702831 -1965.0707 0 1649800 -1965.0707 -1965.0707 -0.009427187 -0.0049508233 -0.010583198 -0.012747539 -1965.0707 0 1649900 -1965.0707 -1965.0707 1.2508784e-07 8.4043744e-08 8.2270472e-08 2.0894931e-07 -1965.0707 0 1649959 -1965.0707 -1965.0707 -1.7511857e-07 -6.7047288e-07 -3.8817239e-07 5.3328955e-07 -1965.0707 0 Loop time of 2.17555 on 1 procs for 915 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 = -1964.99197364 -1965.07065447 -1965.07065447 Force two-norm initial, final = 15.0421 8.23172e-10 Force max component initial, final = 14.3594 5.82812e-10 Final line search alpha, max atom move = 1 5.82812e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5076 | 1.5076 | 1.5076 | 0.0 | 69.30 Neigh | 0.38011 | 0.38011 | 0.38011 | 0.0 | 17.47 Comm | 0.082984 | 0.082984 | 0.082984 | 0.0 | 3.81 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.05 Other | | 0.2036 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 243 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 : 1649959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649959 -1966.0585 -1966.0585 -5984.3138 1206.2499 -952.658 -18206.533 -1966.0585 0 1650000 -1966.1528 -1966.1528 -1225.125 -4253.5077 -398.66748 976.80019 -1966.1528 0 1650100 -1966.1578 -1966.1578 773.10116 1022.5074 -1215.0163 2511.8125 -1966.1578 0 1650200 -1966.1582 -1966.1582 -13.302552 -139.68881 50.822182 48.958973 -1966.1582 0 1650300 -1966.1582 -1966.1582 -1.7867058 0.25542196 -0.09740404 -5.5181354 -1966.1582 0 1650400 -1966.1582 -1966.1582 1.2180732 -3.0162709 8.814925 -2.1444346 -1966.1582 0 1650500 -1966.1582 -1966.1582 -2.4762926 -0.21306944 -3.0103867 -4.2054216 -1966.1582 0 1650600 -1966.1582 -1966.1582 -0.029576649 -0.045781797 -0.033153568 -0.0097945823 -1966.1582 0 1650700 -1966.1582 -1966.1582 0.0016394556 0.0090689392 -0.0088163695 0.004665797 -1966.1582 0 1650800 -1966.1582 -1966.1582 3.1399804e-06 1.2879265e-06 3.3645833e-06 4.7674314e-06 -1966.1582 0 1650900 -1966.1582 -1966.1582 9.1001822e-09 4.7028781e-08 1.2925059e-08 -3.2653293e-08 -1966.1582 0 1650902 -1966.1582 -1966.1582 1.3999868e-07 -3.8429591e-08 1.7483816e-07 2.8358746e-07 -1966.1582 0 Loop time of 2.15364 on 1 procs for 943 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 = -1966.05845482 -1966.15816631 -1966.15816631 Force two-norm initial, final = 16.5961 3.00078e-10 Force max component initial, final = 15.8271 2.46533e-10 Final line search alpha, max atom move = 1 2.46533e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5603 | 1.5603 | 1.5603 | 0.0 | 72.45 Neigh | 0.30969 | 0.30969 | 0.30969 | 0.0 | 14.38 Comm | 0.071531 | 0.071531 | 0.071531 | 0.0 | 3.32 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.05 Other | | 0.2108 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1650902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650902 -1967.2368 -1967.2368 -6377.7633 1115.7698 -922.69837 -19326.361 -1967.2368 0 1651000 -1967.3511 -1967.3511 87.935692 -102.78499 75.913071 290.67899 -1967.3511 0 1651100 -1967.3517 -1967.3517 -9.5493226 -24.001335 13.301788 -17.948422 -1967.3517 0 1651200 -1967.3518 -1967.3518 -36.034232 -61.601374 -39.518366 -6.9829567 -1967.3518 0 1651300 -1967.3518 -1967.3518 1.9358365 -7.0111604 4.3298676 8.4888024 -1967.3518 0 1651400 -1967.3518 -1967.3518 0.46215431 -1.1417974 -0.22505629 2.7533167 -1967.3518 0 1651500 -1967.3518 -1967.3518 -0.98504073 1.3339438 -6.8637968 2.5747308 -1967.3518 0 1651555 -1967.3518 -1967.3518 -0.24868478 -0.10300371 -0.0016542097 -0.64139642 -1967.3518 0 Loop time of 1.94023 on 1 procs for 653 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 = -1967.23682545 -1967.35176016 -1967.35176016 Force two-norm initial, final = 17.6216 0.000920278 Force max component initial, final = 16.7928 0.000557341 Final line search alpha, max atom move = 1 0.000557341 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2968 | 1.2968 | 1.2968 | 0.0 | 66.84 Neigh | 0.4047 | 0.4047 | 0.4047 | 0.0 | 20.86 Comm | 0.074104 | 0.074104 | 0.074104 | 0.0 | 3.82 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.04 Other | | 0.1637 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 260 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 : 1651555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651555 -1968.464 -1968.464 -6535.4832 743.59466 -813.59064 -19536.453 -1968.464 0 1651600 -1968.5763 -1968.5763 172.16475 539.43877 110.94428 -133.8888 -1968.5763 0 1651700 -1968.5827 -1968.5827 29.442995 32.447105 1.5223845 54.359495 -1968.5827 0 1651800 -1968.5832 -1968.5832 -3.326746 -3.058256 -1.4338132 -5.4881689 -1968.5832 0 1651900 -1968.5832 -1968.5832 -6.3436467 -4.104208 -7.1607548 -7.7659773 -1968.5832 0 1652000 -1968.5832 -1968.5832 1.1393793 -2.7168931 1.7119205 4.4231105 -1968.5832 0 1652100 -1968.5832 -1968.5832 0.42333617 0.90651812 -0.039268043 0.40275845 -1968.5832 0 1652195 -1968.5832 -1968.5832 0.094102768 -0.35576569 0.84997229 -0.2118983 -1968.5832 0 Loop time of 2.26288 on 1 procs for 640 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 = -1968.46398224 -1968.58316252 -1968.58316252 Force two-norm initial, final = 17.8002 0.000847021 Force max component initial, final = 16.9673 0.000737888 Final line search alpha, max atom move = 1 0.000737888 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5837 | 1.5837 | 1.5837 | 0.0 | 69.99 Neigh | 0.40619 | 0.40619 | 0.40619 | 0.0 | 17.95 Comm | 0.09402 | 0.09402 | 0.09402 | 0.0 | 4.15 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.03 Other | | 0.1781 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 224 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 : 1652195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652195 -1969.6351 -1969.6351 -6019.2925 355.24168 -477.02907 -17936.09 -1969.6351 0 1652200 -1969.7013 -1969.7013 -6631.2319 -3823.7761 -3996.2555 -12073.664 -1969.7013 0 1652300 -1969.7356 -1969.7356 -249.66387 -380.6901 -603.36642 235.06492 -1969.7356 0 1652400 -1969.737 -1969.737 -39.662635 -4.3794953 34.556702 -149.16511 -1969.737 0 1652500 -1969.737 -1969.737 -8.7147829 -0.15150175 -8.9966251 -16.996222 -1969.737 0 1652600 -1969.737 -1969.737 6.0154781 8.2112992 7.559982 2.275153 -1969.737 0 1652700 -1969.737 -1969.737 -1.3242211 -2.8723424 0.63674268 -1.7370636 -1969.737 0 1652800 -1969.737 -1969.737 0.51255194 1.0896116 1.712589 -1.2645448 -1969.737 0 1652900 -1969.737 -1969.737 -0.0026033052 0.036378198 -0.013345132 -0.030842982 -1969.737 0 1653000 -1969.737 -1969.737 -0.012537394 -0.018666272 -0.0096810218 -0.0092648899 -1969.737 0 1653100 -1969.737 -1969.737 -0.0021561124 -0.0036373453 0.00026848436 -0.0030994762 -1969.737 0 1653200 -1969.737 -1969.737 0.00031689413 0.0011965218 -0.00053515113 0.00028931176 -1969.737 0 1653300 -1969.737 -1969.737 5.6520348e-06 2.7371524e-05 0.00013664552 -0.00014706094 -1969.737 0 1653352 -1969.737 -1969.737 2.3158609e-07 1.4395361e-08 2.2254067e-07 4.5782222e-07 -1969.737 0 Loop time of 2.72533 on 1 procs for 1157 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 = -1969.63507564 -1969.73700295 -1969.73700295 Force two-norm initial, final = 16.346 6.41682e-10 Force max component initial, final = 15.5699 3.97458e-10 Final line search alpha, max atom move = 1 3.97458e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.938 | 1.938 | 1.938 | 0.0 | 71.11 Neigh | 0.45228 | 0.45228 | 0.45228 | 0.0 | 16.60 Comm | 0.11523 | 0.11523 | 0.11523 | 0.0 | 4.23 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.04 Other | | 0.2182 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 266 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 : 1653352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653352 -1970.5888 -1970.5888 -4886.5659 -277.69976 -128.28082 -14253.717 -1970.5888 0 1653400 -1970.6499 -1970.6499 122.68379 237.14026 253.36991 -122.45882 -1970.6499 0 1653500 -1970.6522 -1970.6522 59.690922 56.066331 113.97864 9.0277945 -1970.6522 0 1653600 -1970.6525 -1970.6525 0.18472784 2.0605489 2.7498726 -4.256238 -1970.6525 0 1653700 -1970.6525 -1970.6525 -1.7454426 -3.6544174 -3.7722869 2.1903765 -1970.6525 0 1653800 -1970.6525 -1970.6525 -0.056208161 0.018183705 -0.039580888 -0.1472273 -1970.6525 0 1653900 -1970.6525 -1970.6525 -0.014224818 -0.10646601 -0.0080326374 0.071824199 -1970.6525 0 1654000 -1970.6525 -1970.6525 -0.00090775064 -0.00050672985 -0.0012266777 -0.00098984434 -1970.6525 0 1654100 -1970.6525 -1970.6525 -1.5114289e-07 -2.7998116e-07 -1.6996765e-07 -3.4798593e-09 -1970.6525 0 1654101 -1970.6525 -1970.6525 1.0223197e-05 1.4568672e-05 1.2109304e-05 3.991616e-06 -1970.6525 0 Loop time of 2.29264 on 1 procs for 749 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 = -1970.58880916 -1970.65250846 -1970.65250846 Force two-norm initial, final = 12.9918 1.69172e-08 Force max component initial, final = 12.3681 1.26361e-08 Final line search alpha, max atom move = 1 1.26361e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6424 | 1.6424 | 1.6424 | 0.0 | 71.64 Neigh | 0.33859 | 0.33859 | 0.33859 | 0.0 | 14.77 Comm | 0.12655 | 0.12655 | 0.12655 | 0.0 | 5.52 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.04 Other | | 0.184 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 184 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 : 1654101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654101 -1971.1384 -1971.1384 -2796.4575 -967.40276 554.37138 -7976.3411 -1971.1384 0 1654200 -1971.1575 -1971.1575 -296.67836 -60.109704 -560.26904 -269.65634 -1971.1575 0 1654300 -1971.1578 -1971.1578 -82.3535 -155.32205 -19.712675 -72.025777 -1971.1578 0 1654400 -1971.1578 -1971.1578 5.0026239 -2.2315205 23.381023 -6.1416303 -1971.1578 0 1654500 -1971.1578 -1971.1578 -0.17986112 -1.3968961 -0.18468675 1.0419995 -1971.1578 0 1654600 -1971.1578 -1971.1578 0.32400067 1.772366 -1.966508 1.166144 -1971.1578 0 1654700 -1971.1578 -1971.1578 0.0033104212 -0.0025726707 0.0048794755 0.0076244588 -1971.1578 0 1654800 -1971.1578 -1971.1578 0.0010458135 0.0012711402 0.002771681 -0.00090538076 -1971.1578 0 1654886 -1971.1578 -1971.1578 -2.9318923e-08 7.8735703e-09 5.2739803e-09 -1.0110432e-07 -1971.1578 0 Loop time of 2.63901 on 1 procs for 785 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 = -1971.13836923 -1971.15781631 -1971.15781631 Force two-norm initial, final = 7.33689 2.19664e-10 Force max component initial, final = 6.91891 8.77045e-11 Final line search alpha, max atom move = 1 8.77045e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9472 | 1.9472 | 1.9472 | 0.0 | 73.79 Neigh | 0.31586 | 0.31586 | 0.31586 | 0.0 | 11.97 Comm | 0.11358 | 0.11358 | 0.11358 | 0.0 | 4.30 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.03 Other | | 0.2613 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 182 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 : 1654886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654886 -1971.1534 -1971.1534 -39.587773 -1621.8768 1383.5019 119.61162 -1971.1534 0 1654900 -1971.1535 -1971.1535 2.2797192 -0.80368741 7.6597454 -0.016900503 -1971.1535 0 1655000 -1971.1535 -1971.1535 -1.7699016 -4.5916266 -0.61035188 -0.10772635 -1971.1535 0 1655100 -1971.1535 -1971.1535 0.16893743 -0.013879126 0.63956529 -0.11887387 -1971.1535 0 1655200 -1971.1535 -1971.1535 -0.023953319 0.00021821407 -0.0060664032 -0.066011767 -1971.1535 0 1655300 -1971.1535 -1971.1535 -0.00021646522 0.00091343612 -0.0039312661 0.0023684344 -1971.1535 0 1655400 -1971.1535 -1971.1535 6.4694401e-07 5.8305897e-07 7.1076571e-07 6.4700735e-07 -1971.1535 0 1655446 -1971.1535 -1971.1535 3.5521728e-08 -2.7751058e-07 -5.2727163e-08 4.3680293e-07 -1971.1535 0 Loop time of 1.86479 on 1 procs for 560 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 = -1971.15337077 -1971.15345989 -1971.15345989 Force two-norm initial, final = 1.8521 4.57865e-10 Force max component initial, final = 1.40662 3.78827e-10 Final line search alpha, max atom move = 1 3.78827e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5489 | 1.5489 | 1.5489 | 0.0 | 83.06 Neigh | 0.061148 | 0.061148 | 0.061148 | 0.0 | 3.28 Comm | 0.11082 | 0.11082 | 0.11082 | 0.0 | 5.94 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.04 Other | | 0.1431 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655446 -1970.6562 -1970.6562 2657.5393 -2260.9588 2106.4047 8127.1721 -1970.6562 0 1655500 -1970.6744 -1970.6744 49.112481 -19.411304 19.746034 147.00271 -1970.6744 0 1655600 -1970.6751 -1970.6751 -43.86989 -59.304364 -12.375558 -59.929748 -1970.6751 0 1655700 -1970.6751 -1970.6751 -14.554358 10.342451 -33.537544 -20.46798 -1970.6751 0 1655800 -1970.6751 -1970.6751 -6.7908686 4.7682528 5.808775 -30.949634 -1970.6751 0 1655900 -1970.6751 -1970.6751 0.1956989 -0.10825203 0.62607401 0.069274712 -1970.6751 0 1656000 -1970.6751 -1970.6751 0.025097563 -0.10633024 0.098625876 0.08299705 -1970.6751 0 1656083 -1970.6751 -1970.6751 -0.068088783 -0.2264231 -0.18327664 0.20543339 -1970.6751 0 Loop time of 1.54572 on 1 procs for 637 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 = -1970.65617093 -1970.67514901 -1970.67514901 Force two-norm initial, final = 7.88936 0.000323659 Force max component initial, final = 7.0485 0.00019643 Final line search alpha, max atom move = 1 0.00019643 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 68.56 Neigh | 0.31399 | 0.31399 | 0.31399 | 0.0 | 20.31 Comm | 0.04635 | 0.04635 | 0.04635 | 0.0 | 3.00 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.05 Other | | 0.1248 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 170 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 : 1656083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656083 -1969.8092 -1969.8092 4860.0495 -2361.5931 2552.1869 14389.555 -1969.8092 0 1656100 -1969.8565 -1969.8565 -453.29743 -349.5131 -469.27386 -541.10532 -1969.8565 0 1656200 -1969.8648 -1969.8648 -54.065864 76.468177 -143.68577 -94.980002 -1969.8648 0 1656300 -1969.8648 -1969.8648 -9.5330181 -19.233329 -7.6861331 -1.6795925 -1969.8648 0 1656400 -1969.8648 -1969.8648 -4.372609 -16.384154 -1.2932625 4.5595892 -1969.8648 0 1656500 -1969.8648 -1969.8648 0.62217669 0.29441368 0.88357751 0.68853887 -1969.8648 0 1656600 -1969.8648 -1969.8648 0.56326618 0.51566884 0.056512627 1.1176171 -1969.8648 0 1656700 -1969.8648 -1969.8648 -0.068637058 -0.14945674 0.069931302 -0.12638573 -1969.8648 0 1656800 -1969.8648 -1969.8648 0.038243086 -0.23280144 0.33413704 0.013393659 -1969.8648 0 1656900 -1969.8648 -1969.8648 0.00063547409 0.00088449067 -0.0029050844 0.003927016 -1969.8648 0 1657000 -1969.8648 -1969.8648 0.00046181525 0.00025334005 0.00085904052 0.00027306517 -1969.8648 0 1657100 -1969.8648 -1969.8648 2.5853e-05 -0.00013757395 -9.4791553e-05 0.0003099245 -1969.8648 0 1657200 -1969.8648 -1969.8648 2.7044391e-05 2.3355699e-05 3.0253644e-05 2.7523832e-05 -1969.8648 0 1657254 -1969.8648 -1969.8648 1.4868357e-07 1.1595321e-07 1.1236882e-07 2.1772868e-07 -1969.8648 0 Loop time of 2.3482 on 1 procs for 1171 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 = -1969.80921949 -1969.86484085 -1969.86484085 Force two-norm initial, final = 13.4619 2.57633e-10 Force max component initial, final = 12.4817 1.88847e-10 Final line search alpha, max atom move = 1 1.88847e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8294 | 1.8294 | 1.8294 | 0.0 | 77.91 Neigh | 0.198 | 0.198 | 0.198 | 0.0 | 8.43 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 4.51 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.05 Other | | 0.2133 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 1657254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657254 -1968.813 -1968.813 5955.7501 -2599.4975 2754.8199 17711.928 -1968.813 0 1657300 -1968.8908 -1968.8908 -1231.9874 -968.78665 -866.40813 -1860.7673 -1968.8908 0 1657400 -1968.8937 -1968.8937 -93.708279 -150.22105 -38.391142 -92.512649 -1968.8937 0 1657500 -1968.8937 -1968.8937 2.5313502 15.935974 -24.801843 16.459919 -1968.8937 0 1657600 -1968.8937 -1968.8937 -1.9708076 2.3585554 -4.7796899 -3.4912882 -1968.8937 0 1657700 -1968.8937 -1968.8937 2.0172087 -1.7871198 3.2765388 4.562207 -1968.8937 0 1657800 -1968.8937 -1968.8937 0.097360219 -0.022922537 0.13650792 0.17849528 -1968.8937 0 1657836 -1968.8937 -1968.8937 0.002233878 0.026202213 0.0094777304 -0.02897831 -1968.8937 0 Loop time of 1.29794 on 1 procs for 582 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 = -1968.8129779 -1968.89373667 -1968.89373667 Force two-norm initial, final = 16.4715 6.83631e-05 Force max component initial, final = 15.368 2.51417e-05 Final line search alpha, max atom move = 1 2.51417e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89241 | 0.89241 | 0.89241 | 0.0 | 68.76 Neigh | 0.24628 | 0.24628 | 0.24628 | 0.0 | 18.97 Comm | 0.054122 | 0.054122 | 0.054122 | 0.0 | 4.17 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.05 Other | | 0.1043 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 210 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 : 1657836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657836 -1969.5729 -1969.5729 -3998.4699 -824.69775 360.68223 -11531.394 -1969.5729 0 1657900 -1969.612 -1969.612 -454.73495 -93.068832 -1121.6048 -149.53121 -1969.612 0 1658000 -1969.6127 -1969.6127 11.45893 -2.7870894 25.01685 12.147029 -1969.6127 0 1658100 -1969.6127 -1969.6127 9.6885555 -35.415017 2.0191467 62.461537 -1969.6127 0 1658200 -1969.6127 -1969.6127 -1.0942421 -1.0573426 -0.90172864 -1.323655 -1969.6127 0 1658300 -1969.6127 -1969.6127 -0.12553064 0.25054808 -0.7555682 0.1284282 -1969.6127 0 1658400 -1969.6127 -1969.6127 0.088225481 0.045777585 0.16669982 0.05219904 -1969.6127 0 1658500 -1969.6127 -1969.6127 -0.0085383031 0.024048907 -0.072601773 0.022937957 -1969.6127 0 1658562 -1969.6127 -1969.6127 0.0043732966 -0.012845671 0.033624474 -0.0076589128 -1969.6127 0 Loop time of 1.47179 on 1 procs for 726 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 = -1969.57286025 -1969.61269651 -1969.61269651 Force two-norm initial, final = 10.5284 3.20978e-05 Force max component initial, final = 10.0089 2.91759e-05 Final line search alpha, max atom move = 1 2.91759e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 70.44 Neigh | 0.23133 | 0.23133 | 0.23133 | 0.0 | 15.72 Comm | 0.080577 | 0.080577 | 0.080577 | 0.0 | 5.47 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.05 Other | | 0.1222 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 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 : 1658562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658562 -1968.5833 -1968.5833 5899.8326 -2784.6359 3080.9336 17403.2 -1968.5833 0 1658600 -1968.6555 -1968.6555 -310.0281 -444.66648 -811.88825 326.47042 -1968.6555 0 1658700 -1968.6607 -1968.6607 44.746376 -6.9056326 -20.030211 161.17497 -1968.6607 0 1658800 -1968.6608 -1968.6608 9.0517189 15.547852 25.771057 -14.163752 -1968.6608 0 1658900 -1968.6608 -1968.6608 23.904791 48.77068 26.634222 -3.6905273 -1968.6608 0 1659000 -1968.6608 -1968.6608 0.038450154 0.0054249107 0.11319363 -0.0032680836 -1968.6608 0 1659100 -1968.6608 -1968.6608 0.0062043692 0.0037389306 0.008778239 0.0060959381 -1968.6608 0 1659200 -1968.6608 -1968.6608 0.00030835118 0.00032241517 0.0002080761 0.00039456225 -1968.6608 0 1659300 -1968.6608 -1968.6608 -7.8410302e-07 -3.1758042e-05 -3.2244659e-05 6.1650392e-05 -1968.6608 0 1659400 -1968.6608 -1968.6608 8.3028371e-07 5.1243942e-07 1.3875868e-06 5.908249e-07 -1968.6608 0 1659411 -1968.6608 -1968.6608 -1.270839e-08 -1.3682876e-08 -3.1092648e-08 6.650356e-09 -1968.6608 0 Loop time of 2.05061 on 1 procs for 849 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 = -1968.58329584 -1968.66081416 -1968.66081416 Force two-norm initial, final = 16.2594 8.69533e-11 Force max component initial, final = 15.1014 2.69876e-11 Final line search alpha, max atom move = 1 2.69876e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 72.32 Neigh | 0.29847 | 0.29847 | 0.29847 | 0.0 | 14.56 Comm | 0.063756 | 0.063756 | 0.063756 | 0.0 | 3.11 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.05 Other | | 0.2042 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 1659411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659411 -1967.6772 -1967.6772 5814.5678 -2442.031 2732.0512 17153.683 -1967.6772 0 1659500 -1967.7493 -1967.7493 -15.051749 -91.063328 54.735696 -8.8276159 -1967.7493 0 1659600 -1967.7499 -1967.7499 17.7752 7.1546473 20.408068 25.762885 -1967.7499 0 1659700 -1967.7499 -1967.7499 16.709052 33.400287 15.812068 0.91480076 -1967.7499 0 1659800 -1967.7499 -1967.7499 -2.2406937 0.24276829 -1.4442807 -5.5205689 -1967.7499 0 1659900 -1967.7499 -1967.7499 0.23671494 1.306728 0.0051929898 -0.60177618 -1967.7499 0 1660000 -1967.7499 -1967.7499 -0.45306347 -1.3225791 0.34681905 -0.38343037 -1967.7499 0 1660008 -1967.7499 -1967.7499 -0.12018895 -0.21680027 -0.13806623 -0.0057003422 -1967.7499 0 Loop time of 1.49575 on 1 procs for 597 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 = -1967.67717044 -1967.7498888 -1967.7498888 Force two-norm initial, final = 15.9199 0.000320457 Force max component initial, final = 14.8901 0.000188278 Final line search alpha, max atom move = 1 0.000188278 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97306 | 0.97306 | 0.97306 | 0.0 | 65.05 Neigh | 0.34764 | 0.34764 | 0.34764 | 0.0 | 23.24 Comm | 0.060578 | 0.060578 | 0.060578 | 0.0 | 4.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.05 Other | | 0.1136 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 227 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 : 1660008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660008 -1966.8849 -1966.8849 5073.2496 -2194.2991 2315.3136 15098.734 -1966.8849 0 1660100 -1966.941 -1966.941 427.78103 49.281963 396.47924 837.58187 -1966.941 0 1660200 -1966.9423 -1966.9423 -2.9176201 36.535781 -27.261847 -18.026794 -1966.9423 0 1660300 -1966.9423 -1966.9423 6.9240717 -0.10463082 -36.735837 57.612683 -1966.9423 0 1660400 -1966.9423 -1966.9423 1.7531798 1.8903603 0.78694234 2.5822368 -1966.9423 0 1660500 -1966.9423 -1966.9423 -0.063243509 -0.25945537 0.025136214 0.044588634 -1966.9423 0 1660600 -1966.9423 -1966.9423 0.010638707 -0.0045064577 -0.031412031 0.067834609 -1966.9423 0 1660700 -1966.9423 -1966.9423 0.010163731 0.01512897 0.023600488 -0.0082382635 -1966.9423 0 1660800 -1966.9423 -1966.9423 -9.1219287e-07 8.6400911e-07 -2.8315696e-06 -7.6901814e-07 -1966.9423 0 1660900 -1966.9423 -1966.9423 -7.2425914e-08 8.4654726e-08 -1.9300394e-07 -1.0892853e-07 -1966.9423 0 1660923 -1966.9423 -1966.9423 1.0106475e-07 4.8244665e-08 2.4569675e-07 9.2528453e-09 -1966.9423 0 Loop time of 1.84857 on 1 procs for 915 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 = -1966.88494538 -1966.94231237 -1966.94231237 Force two-norm initial, final = 14.0166 3.49615e-10 Force max component initial, final = 13.111 2.1341e-10 Final line search alpha, max atom move = 1 2.1341e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3612 | 1.3612 | 1.3612 | 0.0 | 73.63 Neigh | 0.25412 | 0.25412 | 0.25412 | 0.0 | 13.75 Comm | 0.072065 | 0.072065 | 0.072065 | 0.0 | 3.90 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.05 Other | | 0.16 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 1660923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660923 -1966.2315 -1966.2315 4268.3566 -1685.1836 1869.3223 12620.931 -1966.2315 0 1661000 -1966.2706 -1966.2706 -559.26351 -526.87008 -329.95514 -820.96532 -1966.2706 0 1661100 -1966.2716 -1966.2716 3.4713685 -3.8671693 -3.7066326 17.987907 -1966.2716 0 1661200 -1966.2716 -1966.2716 -5.3163982 -8.2551611 -3.9319884 -3.7620451 -1966.2716 0 1661300 -1966.2716 -1966.2716 0.67739593 0.32658115 -1.8073967 3.5130033 -1966.2716 0 1661400 -1966.2716 -1966.2716 0.63735387 0.020111743 0.41461693 1.4773329 -1966.2716 0 1661500 -1966.2716 -1966.2716 -0.10618925 -0.2705099 -0.098210149 0.050152292 -1966.2716 0 1661513 -1966.2716 -1966.2716 -0.08259178 -0.21136078 0.16019616 -0.19661072 -1966.2716 0 Loop time of 1.55286 on 1 procs for 590 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 = -1966.23147649 -1966.27160077 -1966.27160077 Force two-norm initial, final = 11.6848 0.000328221 Force max component initial, final = 10.9629 0.000183654 Final line search alpha, max atom move = 1 0.000183654 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 70.98 Neigh | 0.27924 | 0.27924 | 0.27924 | 0.0 | 17.98 Comm | 0.043124 | 0.043124 | 0.043124 | 0.0 | 2.78 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.04 Other | | 0.1275 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661513 -1965.7289 -1965.7289 3244.7188 -1384.4509 1387.2798 9731.3274 -1965.7289 0 1661600 -1965.7529 -1965.7529 -73.646938 -115.3215 -14.126902 -91.492407 -1965.7529 0 1661700 -1965.753 -1965.753 2.2205656 0.62845559 -2.3600937 8.3933349 -1965.753 0 1661800 -1965.753 -1965.753 -1.4259734 -1.9096422 -2.3043865 -0.063891547 -1965.753 0 1661900 -1965.753 -1965.753 -0.44090491 -0.15206724 0.013654042 -1.1843015 -1965.753 0 1662000 -1965.753 -1965.753 -0.35076733 0.16584888 -0.49001955 -0.72813133 -1965.753 0 1662100 -1965.753 -1965.753 -0.1192049 -0.16471439 -0.093813634 -0.099086667 -1965.753 0 1662200 -1965.753 -1965.753 -0.12045626 -0.15652778 -0.32814993 0.12330893 -1965.753 0 1662300 -1965.753 -1965.753 -0.0016725166 -0.0011852174 -0.001850484 -0.0019818482 -1965.753 0 1662400 -1965.753 -1965.753 -9.5080793e-06 -9.7280569e-06 -1.2501299e-05 -6.2948824e-06 -1965.753 0 1662485 -1965.753 -1965.753 6.2741551e-08 3.2137851e-09 1.7036391e-07 1.4646958e-08 -1965.753 0 Loop time of 2.55574 on 1 procs for 972 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.72886873 -1965.75295961 -1965.75295961 Force two-norm initial, final = 9.01063 1.92239e-10 Force max component initial, final = 8.45525 1.48053e-10 Final line search alpha, max atom move = 1 1.48053e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9133 | 1.9133 | 1.9133 | 0.0 | 74.86 Neigh | 0.24383 | 0.24383 | 0.24383 | 0.0 | 9.54 Comm | 0.099378 | 0.099378 | 0.099378 | 0.0 | 3.89 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.05 Other | | 0.2978 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 1662485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662485 -1965.3818 -1965.3818 2236.4799 -1029.8218 963.88012 6775.3814 -1965.3818 0 1662500 -1965.3913 -1965.3913 -1570.0326 -611.42694 -3885.3539 -213.31708 -1965.3913 0 1662600 -1965.3934 -1965.3934 -38.297771 -62.174645 -40.168901 -12.549769 -1965.3934 0 1662700 -1965.3934 -1965.3934 -3.3484542 11.608425 -17.382348 -4.2714397 -1965.3934 0 1662800 -1965.3934 -1965.3934 -7.5800229 -8.7723459 -15.180416 1.2126936 -1965.3934 0 1662900 -1965.3934 -1965.3934 -0.12706479 -0.59743216 -0.055936113 0.27217391 -1965.3934 0 1663000 -1965.3934 -1965.3934 -0.21871167 -0.6987883 0.045936543 -0.0032832406 -1965.3934 0 1663100 -1965.3934 -1965.3934 -0.039881897 -0.072635588 -0.041786844 -0.0052232593 -1965.3934 0 1663200 -1965.3934 -1965.3934 -0.00053104062 0.0095650307 -0.010396773 -0.00076137909 -1965.3934 0 1663300 -1965.3934 -1965.3934 -4.0041972e-07 2.8380419e-07 -1.0500367e-06 -4.3502667e-07 -1965.3934 0 1663400 -1965.3934 -1965.3934 1.3699014e-07 2.7756392e-07 -2.3940609e-07 3.728126e-07 -1965.3934 0 1663456 -1965.3934 -1965.3934 1.2269018e-08 3.8155161e-08 2.8950272e-08 -3.0298379e-08 -1965.3934 0 Loop time of 2.13588 on 1 procs for 971 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 = -1965.381764 -1965.39344854 -1965.39344854 Force two-norm initial, final = 6.27583 6.1993e-11 Force max component initial, final = 5.88819 3.31649e-11 Final line search alpha, max atom move = 1 3.31649e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6606 | 1.6606 | 1.6606 | 0.0 | 77.75 Neigh | 0.20336 | 0.20336 | 0.20336 | 0.0 | 9.52 Comm | 0.082226 | 0.082226 | 0.082226 | 0.0 | 3.85 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.05 Other | | 0.1884 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1663456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663456 -1965.1922 -1965.1922 1242.0703 -427.69544 497.0513 3656.8549 -1965.1922 0 1663500 -1965.1956 -1965.1956 -375.96822 -35.745892 -250.0572 -842.10156 -1965.1956 0 1663600 -1965.1957 -1965.1957 -11.854882 -19.201878 3.9421736 -20.304943 -1965.1957 0 1663700 -1965.1957 -1965.1957 5.5581039 2.2702646 0.49894322 13.905104 -1965.1957 0 1663800 -1965.1957 -1965.1957 -0.30168024 -0.85635709 -1.1178495 1.0691658 -1965.1957 0 1663900 -1965.1957 -1965.1957 -8.9946471e-05 -0.00034785346 0.0042371205 -0.0041591065 -1965.1957 0 1664000 -1965.1957 -1965.1957 1.3382507e-05 0.00013692405 -4.4575702e-05 -5.2200823e-05 -1965.1957 0 1664100 -1965.1957 -1965.1957 -1.2484434e-05 -7.9439365e-06 5.4192083e-05 -8.3701448e-05 -1965.1957 0 1664161 -1965.1957 -1965.1957 1.4418354e-08 -1.1488173e-07 1.4476902e-08 1.4365989e-07 -1965.1957 0 Loop time of 1.62188 on 1 procs for 705 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 = -1965.19215304 -1965.19570125 -1965.19570125 Force two-norm initial, final = 3.37495 7.57464e-10 Force max component initial, final = 3.1785 1.61146e-10 Final line search alpha, max atom move = 1 1.61146e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1889 | 1.1889 | 1.1889 | 0.0 | 73.30 Neigh | 0.21195 | 0.21195 | 0.21195 | 0.0 | 13.07 Comm | 0.052322 | 0.052322 | 0.052322 | 0.0 | 3.23 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.06 Other | | 0.1676 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1664161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664161 -1965.1594 -1965.1594 209.03139 -148.49936 91.599862 683.99366 -1965.1594 0 1664200 -1965.1596 -1965.1596 33.705057 11.688993 96.883029 -7.456851 -1965.1596 0 1664300 -1965.1596 -1965.1596 1.0445404 0.1516777 0.98937113 1.9925724 -1965.1596 0 1664400 -1965.1596 -1965.1596 -0.212822 -0.13604302 -0.39185689 -0.11056608 -1965.1596 0 1664500 -1965.1596 -1965.1596 -0.031299777 0.0051258061 -0.047885683 -0.051139455 -1965.1596 0 1664538 -1965.1596 -1965.1596 -0.019255438 -0.062206215 -0.026878136 0.031318036 -1965.1596 0 Loop time of 0.821721 on 1 procs for 377 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 = -1965.15943932 -1965.15956518 -1965.15956518 Force two-norm initial, final = 0.640356 6.50711e-05 Force max component initial, final = 0.594571 5.40747e-05 Final line search alpha, max atom move = 1 5.40747e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67055 | 0.67055 | 0.67055 | 0.0 | 81.60 Neigh | 0.044271 | 0.044271 | 0.044271 | 0.0 | 5.39 Comm | 0.040217 | 0.040217 | 0.040217 | 0.0 | 4.89 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.06615 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1664538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664538 -1965.2838 -1965.2838 -782.3203 300.47898 -324.91834 -2322.5215 -1965.2838 0 1664600 -1965.2852 -1965.2852 -136.65047 131.4058 -274.57859 -266.77861 -1965.2852 0 1664700 -1965.2852 -1965.2852 2.0682928 3.8772829 22.864102 -20.536506 -1965.2852 0 1664800 -1965.2852 -1965.2852 6.5813202 3.4975683 3.6898031 12.556589 -1965.2852 0 1664900 -1965.2852 -1965.2852 -0.1407214 -0.32431137 0.02181391 -0.11966674 -1965.2852 0 1665000 -1965.2852 -1965.2852 -0.1280425 0.0029619228 -0.051003981 -0.33608544 -1965.2852 0 1665100 -1965.2852 -1965.2852 -0.040388849 -0.014092741 -0.065907026 -0.04116678 -1965.2852 0 1665156 -1965.2852 -1965.2852 -0.064111386 -0.051548204 -0.057883116 -0.082902837 -1965.2852 0 Loop time of 1.48331 on 1 procs for 618 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 = -1965.28384263 -1965.285225 -1965.285225 Force two-norm initial, final = 2.13907 0.000119093 Force max component initial, final = 2.01892 7.20657e-05 Final line search alpha, max atom move = 1 7.20657e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 78.26 Neigh | 0.1441 | 0.1441 | 0.1441 | 0.0 | 9.71 Comm | 0.055983 | 0.055983 | 0.055983 | 0.0 | 3.77 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.04 Other | | 0.1217 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1665156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665156 -1965.565 -1965.565 -1632.5917 846.92846 -694.26535 -5050.4383 -1965.565 0 1665200 -1965.5716 -1965.5716 24.457154 -158.1264 81.887063 149.6108 -1965.5716 0 1665300 -1965.572 -1965.572 7.1572982 4.8537702 -2.4339791 19.052103 -1965.572 0 1665400 -1965.572 -1965.572 2.084055 1.8401872 3.1961989 1.215779 -1965.572 0 1665500 -1965.572 -1965.572 0.089262763 0.14032158 0.29371478 -0.16624807 -1965.572 0 1665600 -1965.572 -1965.572 -0.23953137 -1.0058566 -0.61431779 0.90158025 -1965.572 0 1665700 -1965.572 -1965.572 0.031780794 0.069512711 -0.067317151 0.093146822 -1965.572 0 1665800 -1965.572 -1965.572 -0.00070962705 -0.0012111909 -0.00086715175 -5.0538544e-05 -1965.572 0 1665900 -1965.572 -1965.572 3.6266663e-08 -2.6250532e-07 -6.0753733e-06 6.4466786e-06 -1965.572 0 1666000 -1965.572 -1965.572 -6.9597766e-08 -6.0115515e-08 -1.3660256e-07 -1.2075225e-08 -1965.572 0 1666006 -1965.572 -1965.572 2.4259602e-07 7.144903e-07 1.9779067e-07 -1.8449289e-07 -1965.572 0 Loop time of 2.03094 on 1 procs for 850 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 = -1965.56498211 -1965.57200352 -1965.57200352 Force two-norm initial, final = 4.68768 6.69243e-10 Force max component initial, final = 4.38999 6.2097e-10 Final line search alpha, max atom move = 1 6.2097e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5692 | 1.5692 | 1.5692 | 0.0 | 77.27 Neigh | 0.24173 | 0.24173 | 0.24173 | 0.0 | 11.90 Comm | 0.069138 | 0.069138 | 0.069138 | 0.0 | 3.40 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.05 Other | | 0.1496 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 1666006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666006 -1966.0017 -1966.0017 -2588.9028 1084.9472 -1078.8138 -7772.8416 -1966.0017 0 1666100 -1966.0184 -1966.0184 -406.76189 -43.66628 146.27774 -1322.8971 -1966.0184 0 1666200 -1966.0186 -1966.0186 -5.3260755 -11.479128 -9.0702597 4.5711608 -1966.0186 0 1666300 -1966.0186 -1966.0186 -3.829209 -4.8252293 -3.0435285 -3.6188692 -1966.0186 0 1666400 -1966.0186 -1966.0186 -1.0849298 0.0215634 1.9965207 -5.2728737 -1966.0186 0 1666500 -1966.0186 -1966.0186 -0.37151662 -0.47045117 -0.27910999 -0.3649887 -1966.0186 0 1666600 -1966.0186 -1966.0186 -0.25539308 -0.5571805 -0.1627396 -0.046259146 -1966.0186 0 1666700 -1966.0186 -1966.0186 -0.8065294 -1.1902761 -0.58945859 -0.63985351 -1966.0186 0 1666800 -1966.0186 -1966.0186 -0.077767148 -0.1119636 -0.086521039 -0.034816803 -1966.0186 0 1666898 -1966.0186 -1966.0186 -0.0031548641 0.0048211113 -0.011167984 -0.0031177193 -1966.0186 0 Loop time of 1.8942 on 1 procs for 892 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.00171101 -1966.01862582 -1966.01862582 Force two-norm initial, final = 7.18792 1.10568e-05 Force max component initial, final = 6.75558 9.70475e-06 Final line search alpha, max atom move = 1 9.70475e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 73.19 Neigh | 0.27827 | 0.27827 | 0.27827 | 0.0 | 14.69 Comm | 0.089176 | 0.089176 | 0.089176 | 0.0 | 4.71 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.05 Other | | 0.1392 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 1666898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666898 -1966.5914 -1966.5914 -3414.768 1395.1008 -1418.6503 -10220.755 -1966.5914 0 1666900 -1966.5933 -1966.5933 -1760.7696 -2937.9058 -2384.6867 40.283755 -1966.5933 0 1667000 -1966.6213 -1966.6213 -54.341274 -38.948132 -101.00567 -23.07002 -1966.6213 0 1667100 -1966.6215 -1966.6215 -32.915832 -114.65008 53.797884 -37.895301 -1966.6215 0 1667200 -1966.6215 -1966.6215 -0.71349834 -0.3716806 -0.56511128 -1.2037031 -1966.6215 0 1667300 -1966.6215 -1966.6215 0.64480893 1.2318978 -0.058380761 0.76090977 -1966.6215 0 1667400 -1966.6215 -1966.6215 -0.10091093 -0.18288013 -0.0026531204 -0.11719953 -1966.6215 0 1667500 -1966.6215 -1966.6215 -0.0044107938 0.032071378 -0.058970303 0.013666544 -1966.6215 0 1667600 -1966.6215 -1966.6215 0.00067676415 -0.0017668096 0.0034904385 0.00030666356 -1966.6215 0 1667700 -1966.6215 -1966.6215 -9.9906776e-07 -2.9140934e-07 1.0928047e-06 -3.7985986e-06 -1966.6215 0 1667800 -1966.6215 -1966.6215 -9.5626054e-08 -1.2435889e-07 -1.4036951e-07 -2.2149762e-08 -1966.6215 0 1667801 -1966.6215 -1966.6215 5.5228938e-08 -2.834158e-08 -1.1144442e-08 2.0517284e-07 -1966.6215 0 Loop time of 2.17092 on 1 procs for 903 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 = -1966.59139967 -1966.62150912 -1966.62150912 Force two-norm initial, final = 9.4545 1.81646e-10 Force max component initial, final = 8.88146 1.78291e-10 Final line search alpha, max atom move = 1 1.78291e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6545 | 1.6545 | 1.6545 | 0.0 | 76.21 Neigh | 0.24059 | 0.24059 | 0.24059 | 0.0 | 11.08 Comm | 0.080771 | 0.080771 | 0.080771 | 0.0 | 3.72 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.05 Other | | 0.1938 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 156 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 : 1667801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667801 -1967.3247 -1967.3247 -4164.7758 1736.8697 -1779.3961 -12451.801 -1967.3247 0 1667900 -1967.3695 -1967.3695 -37.833346 -107.32409 6.4533238 -12.629276 -1967.3695 0 1668000 -1967.3701 -1967.3701 28.004504 50.450934 -38.244235 71.806814 -1967.3701 0 1668100 -1967.3701 -1967.3701 -17.420451 -5.2430712 -18.431218 -28.587063 -1967.3701 0 1668200 -1967.3701 -1967.3701 3.0259147 5.314777 0.78060109 2.9823659 -1967.3701 0 1668300 -1967.3701 -1967.3701 0.052770326 -0.24617971 0.90180205 -0.49731137 -1967.3701 0 1668400 -1967.3701 -1967.3701 0.30459963 0.21165119 0.29144346 0.41070424 -1967.3701 0 1668490 -1967.3701 -1967.3701 0.0052475726 0.0034854763 0.017149067 -0.0048918258 -1967.3701 0 Loop time of 2.37633 on 1 procs for 689 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 = -1967.32470357 -1967.37012696 -1967.37012696 Force two-norm initial, final = 11.5287 1.58261e-05 Force max component initial, final = 10.8175 1.48943e-05 Final line search alpha, max atom move = 1 1.48943e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6269 | 1.6269 | 1.6269 | 0.0 | 68.46 Neigh | 0.44658 | 0.44658 | 0.44658 | 0.0 | 18.79 Comm | 0.068796 | 0.068796 | 0.068796 | 0.0 | 2.90 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.016916 | 0.016916 | 0.016916 | 0.0 | 0.71 Other | | 0.217 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1668490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668490 -1968.1801 -1968.1801 -4755.7797 2079.5424 -2173.5882 -14173.293 -1968.1801 0 1668500 -1968.229 -1968.229 1586.1051 2415.9286 549.8918 1792.4949 -1968.229 0 1668600 -1968.2398 -1968.2398 -563.3448 585.4113 -1270.5439 -1004.9017 -1968.2398 0 1668700 -1968.2401 -1968.2401 10.192021 21.574429 -12.562526 21.564161 -1968.2401 0 1668800 -1968.2401 -1968.2401 -13.937588 -33.64202 0.75914906 -8.9298919 -1968.2401 0 1668900 -1968.2401 -1968.2401 2.4517905 1.1944753 2.7429726 3.4179237 -1968.2401 0 1669000 -1968.2401 -1968.2401 -1.3612212 -1.6460102 -2.7608478 0.32319436 -1968.2401 0 1669100 -1968.2401 -1968.2401 -0.29028214 -0.12186156 -0.82779892 0.078814053 -1968.2401 0 1669108 -1968.2401 -1968.2401 0.0034185088 0.55809201 -0.053648631 -0.49418785 -1968.2401 0 Loop time of 1.37984 on 1 procs for 618 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 = -1968.18007948 -1968.24013366 -1968.24013366 Force two-norm initial, final = 13.1564 0.000815468 Force max component initial, final = 12.3094 0.000484489 Final line search alpha, max atom move = 1 0.000484489 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94472 | 0.94472 | 0.94472 | 0.0 | 68.47 Neigh | 0.24837 | 0.24837 | 0.24837 | 0.0 | 18.00 Comm | 0.049132 | 0.049132 | 0.049132 | 0.0 | 3.56 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.05 Other | | 0.1368 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 216 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 : 1669108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669108 -1969.1155 -1969.1155 -5229.5792 2197.9317 -2541.2341 -15345.435 -1969.1155 0 1669200 -1969.1849 -1969.1849 69.51396 120.0933 -68.794098 157.24268 -1969.1849 0 1669300 -1969.1856 -1969.1856 -16.724908 -40.675483 -96.709328 87.210087 -1969.1856 0 1669400 -1969.1856 -1969.1856 22.57296 11.117237 17.402833 39.198808 -1969.1856 0 1669500 -1969.1856 -1969.1856 -0.021404674 6.7929956 -9.4298421 2.5726325 -1969.1856 0 1669600 -1969.1856 -1969.1856 -1.1201939 -1.3627439 -2.438043 0.44020538 -1969.1856 0 1669700 -1969.1856 -1969.1856 0.034291606 -0.066130303 0.19792841 -0.028923286 -1969.1856 0 1669800 -1969.1856 -1969.1856 0.0057063602 0.088659681 -0.032971856 -0.038568744 -1969.1856 0 1669900 -1969.1856 -1969.1856 -1.2345335e-05 -0.00038823889 3.5869545e-05 0.00031533334 -1969.1856 0 1670000 -1969.1856 -1969.1856 5.7270734e-06 5.7916545e-06 5.9235713e-06 5.4659942e-06 -1969.1856 0 1670068 -1969.1856 -1969.1856 -1.3547992e-07 -7.2726316e-08 4.9574382e-07 -8.2945728e-07 -1969.1856 0 Loop time of 1.93706 on 1 procs for 960 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 = -1969.11550243 -1969.18558332 -1969.18558332 Force two-norm initial, final = 14.2501 8.64111e-10 Force max component initial, final = 13.3228 7.20169e-10 Final line search alpha, max atom move = 1 7.20169e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4194 | 1.4194 | 1.4194 | 0.0 | 73.27 Neigh | 0.27721 | 0.27721 | 0.27721 | 0.0 | 14.31 Comm | 0.079368 | 0.079368 | 0.079368 | 0.0 | 4.10 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.05 Other | | 0.1599 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1670068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670068 -1970.0529 -1970.0529 -4993.7784 2468.5104 -2723.9328 -14725.913 -1970.0529 0 1670100 -1970.1147 -1970.1147 -287.10365 -38.836082 -243.43936 -579.0355 -1970.1147 0 1670200 -1970.1199 -1970.1199 195.41558 677.56212 -122.95569 31.640301 -1970.1199 0 1670300 -1970.12 -1970.12 15.16438 4.6324403 9.0887734 31.771926 -1970.12 0 1670400 -1970.12 -1970.12 -1.7153679 -3.7360637 -0.58185385 -0.82818616 -1970.12 0 1670500 -1970.12 -1970.12 2.0874226 0.31992288 2.4858637 3.4564812 -1970.12 0 1670600 -1970.12 -1970.12 -0.21099348 0.37285901 0.33992855 -1.345768 -1970.12 0 1670700 -1970.12 -1970.12 0.37057738 -0.0094915637 1.3284315 -0.20720782 -1970.12 0 1670800 -1970.12 -1970.12 -0.0028345982 -0.042582732 0.061890126 -0.027811189 -1970.12 0 1670900 -1970.12 -1970.12 3.8530802e-05 0.00021216675 -0.00022865551 0.00013208116 -1970.12 0 1671000 -1970.12 -1970.12 2.7093575e-06 1.8334237e-06 2.9541978e-06 3.3404511e-06 -1970.12 0 1671100 -1970.12 -1970.12 -2.5849863e-07 5.0632221e-08 -3.5156824e-07 -4.7455988e-07 -1970.12 0 1671153 -1970.12 -1970.12 1.1930909e-07 8.662597e-08 8.9847507e-08 1.8145379e-07 -1970.12 0 Loop time of 2.38104 on 1 procs for 1085 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.05292076 -1970.12004795 -1970.12004795 Force two-norm initial, final = 13.7862 1.98025e-10 Force max component initial, final = 12.7803 1.57491e-10 Final line search alpha, max atom move = 1 1.57491e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7958 | 1.7958 | 1.7958 | 0.0 | 75.42 Neigh | 0.31101 | 0.31101 | 0.31101 | 0.0 | 13.06 Comm | 0.071134 | 0.071134 | 0.071134 | 0.0 | 2.99 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.05 Other | | 0.2017 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1671153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671153 -1970.8629 -1970.8629 -4314.682 2487.5663 -2791.0744 -12640.538 -1970.8629 0 1671200 -1970.9096 -1970.9096 48.519606 41.758907 109.19506 -5.3951481 -1970.9096 0 1671300 -1970.9116 -1970.9116 -5.1053432 18.588613 -57.115627 23.210984 -1970.9116 0 1671400 -1970.9117 -1970.9117 1.0261601 1.5255498 9.3787106 -7.8257801 -1970.9117 0 1671500 -1970.9117 -1970.9117 -1.2468757 -1.9160008 -1.0389015 -0.78572493 -1970.9117 0 1671600 -1970.9117 -1970.9117 1.8579335 2.4877679 1.7553724 1.3306603 -1970.9117 0 1671700 -1970.9117 -1970.9117 -0.0054354537 -0.55159962 -0.068533083 0.60382634 -1970.9117 0 1671728 -1970.9117 -1970.9117 -0.57303643 -0.11770375 -1.0700756 -0.53132998 -1970.9117 0 Loop time of 1.25389 on 1 procs for 575 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 = -1970.86292627 -1970.91173839 -1970.91173839 Force two-norm initial, final = 11.9541 0.0011699 Force max component initial, final = 10.9668 0.00092822 Final line search alpha, max atom move = 1 0.00092822 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82722 | 0.82722 | 0.82722 | 0.0 | 65.97 Neigh | 0.28912 | 0.28912 | 0.28912 | 0.0 | 23.06 Comm | 0.046014 | 0.046014 | 0.046014 | 0.0 | 3.67 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.09078 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 248 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 : 1671728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671728 -1971.3735 -1971.3735 -2581.9633 2526.8812 -2563.2568 -7709.5142 -1971.3735 0 1671800 -1971.3917 -1971.3917 516.26973 803.6644 1013.5092 -268.3644 -1971.3917 0 1671900 -1971.392 -1971.392 -2.7081447 -12.880087 -7.8770022 12.632655 -1971.392 0 1672000 -1971.392 -1971.392 3.7533149 3.8574816 3.6812134 3.7212497 -1971.392 0 1672100 -1971.392 -1971.392 0.79715952 -2.6337562 2.8271146 2.1981202 -1971.392 0 1672200 -1971.392 -1971.392 0.93670355 1.0281582 1.3684806 0.41347191 -1971.392 0 1672300 -1971.392 -1971.392 -0.022475104 -0.002360891 0.056640587 -0.12170501 -1971.392 0 1672400 -1971.392 -1971.392 -0.011018928 -0.015651905 -0.017476796 7.1917384e-05 -1971.392 0 1672500 -1971.392 -1971.392 -0.0033202317 -0.0036376478 -0.0037894413 -0.002533606 -1971.392 0 1672600 -1971.392 -1971.392 -5.0476131e-06 -7.3764904e-06 -9.5363185e-06 1.7699696e-06 -1971.392 0 1672614 -1971.392 -1971.392 -1.4167881e-06 1.1563903e-06 -6.5728038e-06 1.1660492e-06 -1971.392 0 Loop time of 2.19071 on 1 procs for 886 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 = -1971.37351707 -1971.39202483 -1971.39202483 Force two-norm initial, final = 7.69203 6.13683e-09 Force max component initial, final = 6.68678 5.70056e-09 Final line search alpha, max atom move = 1 5.70056e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7133 | 1.7133 | 1.7133 | 0.0 | 78.21 Neigh | 0.18494 | 0.18494 | 0.18494 | 0.0 | 8.44 Comm | 0.061375 | 0.061375 | 0.061375 | 0.0 | 2.80 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.05 Other | | 0.2297 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1672614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672614 -1971.4084 -1971.4084 -84.571501 2278.9526 -2101.2487 -431.41846 -1971.4084 0 1672700 -1971.4086 -1971.4086 -0.39195353 -5.3909446 2.6676805 1.5474035 -1971.4086 0 1672800 -1971.4086 -1971.4086 -1.2564172 -1.8244691 -0.98657958 -0.95820284 -1971.4086 0 1672900 -1971.4086 -1971.4086 -0.28395685 -0.11786969 -0.3425157 -0.39148515 -1971.4086 0 1673000 -1971.4086 -1971.4086 -0.0072667088 0.0033077439 -0.052237554 0.027129684 -1971.4086 0 1673100 -1971.4086 -1971.4086 0.0031343493 0.0020443148 0.011227647 -0.003868914 -1971.4086 0 1673200 -1971.4086 -1971.4086 0.010495637 -0.0071377175 -0.0076037202 0.04622835 -1971.4086 0 1673300 -1971.4086 -1971.4086 0.0019677155 0.00090239378 -0.0028719663 0.0078727191 -1971.4086 0 1673380 -1971.4086 -1971.4086 0.0053674454 -0.01263668 0.01379916 0.014939856 -1971.4086 0 Loop time of 2.65913 on 1 procs for 766 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 = -1971.4083756 -1971.40861304 -1971.40861304 Force two-norm initial, final = 2.7167 2.08881e-05 Force max component initial, final = 1.97631 1.2956e-05 Final line search alpha, max atom move = 1 1.2956e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2048 | 2.2048 | 2.2048 | 0.0 | 82.91 Neigh | 0.11131 | 0.11131 | 0.11131 | 0.0 | 4.19 Comm | 0.048947 | 0.048947 | 0.048947 | 0.0 | 1.84 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.04 Other | | 0.293 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1673380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673380 -1970.8902 -1970.8902 2985.235 1871.1047 -1321.2858 8405.8862 -1970.8902 0 1673400 -1970.9074 -1970.9074 -448.11315 -594.04671 -260.08508 -490.20765 -1970.9074 0 1673500 -1970.9097 -1970.9097 128.23762 204.98416 81.839689 97.88901 -1970.9097 0 1673600 -1970.9097 -1970.9097 -0.21222199 3.1926417 1.4789247 -5.3082324 -1970.9097 0 1673700 -1970.9097 -1970.9097 1.0619158 1.7111593 0.8658909 0.60869727 -1970.9097 0 1673800 -1970.9097 -1970.9097 0.57377554 1.493469 -1.6335295 1.8613871 -1970.9097 0 1673900 -1970.9097 -1970.9097 0.54128848 0.74313553 0.54396121 0.33676871 -1970.9097 0 1674000 -1970.9097 -1970.9097 0.14715442 0.14198887 0.20063028 0.098844108 -1970.9097 0 1674100 -1970.9097 -1970.9097 0.04486915 0.48709445 -0.38977434 0.03728734 -1970.9097 0 1674111 -1970.9097 -1970.9097 -0.015829581 0.027333082 0.10551252 -0.18033435 -1970.9097 0 Loop time of 2.54142 on 1 procs for 731 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 = -1970.89022011 -1970.90974851 -1970.90974851 Force two-norm initial, final = 7.91436 0.000183864 Force max component initial, final = 7.28955 0.000156379 Final line search alpha, max atom move = 1 0.000156379 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8822 | 1.8822 | 1.8822 | 0.0 | 74.06 Neigh | 0.26006 | 0.26006 | 0.26006 | 0.0 | 10.23 Comm | 0.079636 | 0.079636 | 0.079636 | 0.0 | 3.13 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.03 Other | | 0.3185 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1674111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674111 -1969.9073 -1969.9073 5722.3267 1154.5052 -421.85153 16434.326 -1969.9073 0 1674200 -1969.9782 -1969.9782 0.5670369 57.945263 -148.96037 92.716215 -1969.9782 0 1674300 -1969.9786 -1969.9786 19.371561 64.795156 -14.875044 8.1945728 -1969.9786 0 1674400 -1969.9786 -1969.9786 -2.6502983 -3.5040142 -2.6056148 -1.841266 -1969.9786 0 1674500 -1969.9786 -1969.9786 -0.51548374 -0.08753097 0.81923741 -2.2781577 -1969.9786 0 1674600 -1969.9786 -1969.9786 0.039592039 -0.079048492 0.46579016 -0.26796555 -1969.9786 0 1674700 -1969.9786 -1969.9786 -0.047650007 0.15500279 -0.22138028 -0.076572529 -1969.9786 0 1674800 -1969.9786 -1969.9786 0.0013934351 -0.0080292789 0.0060486917 0.0061608927 -1969.9786 0 1674900 -1969.9786 -1969.9786 -8.7935072e-05 -8.1006851e-05 -9.2068599e-05 -9.0729767e-05 -1969.9786 0 1675000 -1969.9786 -1969.9786 -1.0543751e-07 -3.0054403e-07 2.4176478e-07 -2.5753326e-07 -1969.9786 0 1675033 -1969.9786 -1969.9786 7.4037311e-08 1.2939608e-07 2.555234e-07 -1.6280755e-07 -1969.9786 0 Loop time of 2.95879 on 1 procs for 922 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 = -1969.90725434 -1969.97860547 -1969.97860547 Force two-norm initial, final = 15.0227 2.89589e-10 Force max component initial, final = 14.2542 2.217e-10 Final line search alpha, max atom move = 1 2.217e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1353 | 2.1353 | 2.1353 | 0.0 | 72.17 Neigh | 0.39167 | 0.39167 | 0.39167 | 0.0 | 13.24 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 3.71 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.04 Other | | 0.3206 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 182 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 : 1675033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675033 -1968.6618 -1968.6618 7544.5182 220.04949 261.34834 22152.157 -1968.6618 0 1675100 -1968.7826 -1968.7826 -214.81531 -1416.1776 1296.4826 -524.75101 -1968.7826 0 1675200 -1968.7847 -1968.7847 -115.52196 -141.91379 -12.732596 -191.9195 -1968.7847 0 1675300 -1968.7847 -1968.7847 -47.736387 -55.310098 11.649318 -99.548382 -1968.7847 0 1675400 -1968.7847 -1968.7847 -0.97674347 -0.99292473 -1.0008745 -0.93643117 -1968.7847 0 1675500 -1968.7847 -1968.7847 -0.47311951 -0.037411372 -1.2529095 -0.12903768 -1968.7847 0 1675600 -1968.7847 -1968.7847 -0.20018927 0.11144009 -0.33602494 -0.37598296 -1968.7847 0 1675700 -1968.7847 -1968.7847 -0.10208886 0.028583246 -0.26095139 -0.073898429 -1968.7847 0 1675800 -1968.7847 -1968.7847 -0.053830671 0.030827705 -0.055306233 -0.13701349 -1968.7847 0 1675809 -1968.7847 -1968.7847 0.059515232 0.12593002 0.15186089 -0.099245222 -1968.7847 0 Loop time of 2.96142 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 = -1968.66177508 -1968.78468304 -1968.78468304 Force two-norm initial, final = 20.1797 0.000225115 Force max component initial, final = 19.2199 0.000131813 Final line search alpha, max atom move = 1 0.000131813 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0289 | 2.0289 | 2.0289 | 0.0 | 68.51 Neigh | 0.46071 | 0.46071 | 0.46071 | 0.0 | 15.56 Comm | 0.15171 | 0.15171 | 0.15171 | 0.0 | 5.12 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.03 Other | | 0.3189 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1675809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675809 -1967.3493 -1967.3493 8241.8587 -534.47735 649.83611 24610.217 -1967.3493 0 1675900 -1967.4959 -1967.4959 -784.66734 -439.19891 -1079.6865 -835.11664 -1967.4959 0 1676000 -1967.4968 -1967.4968 -182.02539 -116.33706 -237.99331 -191.74579 -1967.4968 0 1676100 -1967.4968 -1967.4968 -11.144388 -86.535299 28.924095 24.17804 -1967.4968 0 1676200 -1967.4968 -1967.4968 1.0632013 5.4114621 -6.628354 4.4064957 -1967.4968 0 1676300 -1967.4968 -1967.4968 -1.0691821 -3.0421005 -1.5170165 1.3515708 -1967.4968 0 1676400 -1967.4968 -1967.4968 0.73771667 1.0188376 1.057512 0.13680039 -1967.4968 0 1676500 -1967.4968 -1967.4968 -0.035665176 -0.18258662 -0.1011899 0.17678099 -1967.4968 0 1676600 -1967.4968 -1967.4968 -0.00055676859 -0.00012222615 -1.4541382e-05 -0.0015335382 -1967.4968 0 1676700 -1967.4968 -1967.4968 -8.2243805e-06 -1.0668942e-05 -5.2175437e-06 -8.7866563e-06 -1967.4968 0 1676800 -1967.4968 -1967.4968 -4.4414155e-08 -5.7895579e-08 -8.5700939e-08 1.0354054e-08 -1967.4968 0 1676841 -1967.4968 -1967.4968 -2.729042e-08 4.510983e-08 -1.4691008e-08 -1.1229008e-07 -1967.4968 0 Loop time of 2.42773 on 1 procs for 1032 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 = -1967.34931344 -1967.49683471 -1967.49683471 Force two-norm initial, final = 22.4225 1.14043e-10 Force max component initial, final = 21.3621 9.74628e-11 Final line search alpha, max atom move = 1 9.74628e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7541 | 1.7541 | 1.7541 | 0.0 | 72.25 Neigh | 0.38606 | 0.38606 | 0.38606 | 0.0 | 15.90 Comm | 0.09019 | 0.09019 | 0.09019 | 0.0 | 3.71 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.04 Other | | 0.196 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 252 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 : 1676841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676841 -1966.0907 -1966.0907 8198.8904 -986.21112 834.23573 24748.647 -1966.0907 0 1676900 -1966.233 -1966.233 1113.4364 1465.5932 838.99285 1035.723 -1966.233 0 1677000 -1966.2366 -1966.2366 -41.737625 -58.273186 -60.67899 -6.260698 -1966.2366 0 1677100 -1966.2366 -1966.2366 -21.98721 -48.187824 -13.854709 -3.9190984 -1966.2366 0 1677200 -1966.2366 -1966.2366 -14.291651 -6.9121642 -22.208212 -13.754578 -1966.2366 0 1677300 -1966.2366 -1966.2366 4.9011758 -8.1591192 12.373432 10.489214 -1966.2366 0 1677400 -1966.2366 -1966.2366 -0.2455338 0.05677707 -0.53260587 -0.2607726 -1966.2366 0 1677500 -1966.2366 -1966.2366 -0.040116931 -0.22420483 0.19191992 -0.088065883 -1966.2366 0 1677534 -1966.2366 -1966.2366 0.17415604 0.10129951 0.20097352 0.22019509 -1966.2366 0 Loop time of 1.51904 on 1 procs for 693 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 = -1966.09066736 -1966.23662222 -1966.23662222 Force two-norm initial, final = 22.5453 0.000305921 Force max component initial, final = 21.4928 0.000191217 Final line search alpha, max atom move = 1 0.000191217 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0833 | 1.0833 | 1.0833 | 0.0 | 71.31 Neigh | 0.25443 | 0.25443 | 0.25443 | 0.0 | 16.75 Comm | 0.063396 | 0.063396 | 0.063396 | 0.0 | 4.17 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.1171 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1677534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677534 -1964.9505 -1964.9505 7606.3631 -1287.2578 901.98883 23204.358 -1964.9505 0 1677600 -1965.0761 -1965.0761 59.877581 -75.430491 17.578059 237.48518 -1965.0761 0 1677700 -1965.078 -1965.078 15.512021 15.136444 15.10492 16.294701 -1965.078 0 1677800 -1965.078 -1965.078 -14.495915 -5.1557966 -38.790592 0.45864244 -1965.078 0 1677900 -1965.078 -1965.078 0.6614109 11.266946 8.6094559 -17.892169 -1965.078 0 1678000 -1965.078 -1965.078 0.50031895 0.44834718 1.3228453 -0.27023561 -1965.078 0 1678100 -1965.078 -1965.078 0.19223936 0.56151842 0.16552849 -0.15032883 -1965.078 0 1678200 -1965.078 -1965.078 -0.023551711 0.20805364 -0.067219921 -0.21148886 -1965.078 0 1678300 -1965.078 -1965.078 0.26129348 0.60400181 0.27105014 -0.091171507 -1965.078 0 1678400 -1965.078 -1965.078 -0.021986889 -0.013488994 -0.010872574 -0.041599099 -1965.078 0 1678500 -1965.078 -1965.078 0.0013313259 -0.0026138584 -0.0031753256 0.0097831617 -1965.078 0 1678600 -1965.078 -1965.078 -5.7182049e-06 -1.1321652e-06 -7.6807407e-06 -8.3417088e-06 -1965.078 0 1678700 -1965.078 -1965.078 -2.1806658e-08 -1.3915832e-07 -3.4201248e-08 1.079396e-07 -1965.078 0 1678742 -1965.078 -1965.078 1.3195086e-08 -2.4572825e-09 5.8632324e-08 -1.6589783e-08 -1965.078 0 Loop time of 2.16918 on 1 procs for 1208 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 = -1964.95047434 -1965.0780192 -1965.0780192 Force two-norm initial, final = 21.1411 1.05367e-10 Force max component initial, final = 20.1619 5.09667e-11 Final line search alpha, max atom move = 1 5.09667e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6476 | 1.6476 | 1.6476 | 0.0 | 75.96 Neigh | 0.24282 | 0.24282 | 0.24282 | 0.0 | 11.19 Comm | 0.077395 | 0.077395 | 0.077395 | 0.0 | 3.57 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.06 Other | | 0.1998 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 193 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 : 1678742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678742 -1963.9599 -1963.9599 6740.1371 -1400.9196 796.61001 20824.721 -1963.9599 0 1678800 -1964.0592 -1964.0592 750.33433 -110.47981 425.73266 1935.7501 -1964.0592 0 1678900 -1964.0614 -1964.0614 44.573214 225.89537 -103.17947 11.00374 -1964.0614 0 1679000 -1964.0615 -1964.0615 -37.577429 14.912778 -54.534668 -73.110396 -1964.0615 0 1679100 -1964.0615 -1964.0615 -0.69384819 -6.7486454 18.753012 -14.085911 -1964.0615 0 1679200 -1964.0615 -1964.0615 -1.1350674 -1.9504098 -3.3068383 1.8520459 -1964.0615 0 1679300 -1964.0615 -1964.0615 -0.23123924 -0.23688991 -0.36923281 -0.087595016 -1964.0615 0 1679400 -1964.0615 -1964.0615 -0.20494474 -0.46597779 0.1240678 -0.27292423 -1964.0615 0 1679500 -1964.0615 -1964.0615 0.61115139 0.75109574 -0.10697227 1.1893307 -1964.0615 0 1679600 -1964.0615 -1964.0615 0.116592 0.56809744 0.031817724 -0.25013917 -1964.0615 0 1679700 -1964.0615 -1964.0615 0.077502837 -0.04753315 0.076114383 0.20392728 -1964.0615 0 1679800 -1964.0615 -1964.0615 0.0018991158 -0.30830045 0.76564097 -0.45164317 -1964.0615 0 1679900 -1964.0615 -1964.0615 0.010844477 -0.0076592168 -0.037114848 0.077307497 -1964.0615 0 1680000 -1964.0615 -1964.0615 0.00027382641 0.0014008679 -0.00080786903 0.0002284803 -1964.0615 0 1680100 -1964.0615 -1964.0615 0.0010359503 0.0005541789 0.0013789508 0.0011747211 -1964.0615 0 1680109 -1964.0615 -1964.0615 -0.0011312913 -0.00053292758 -0.0033821984 0.00052125211 -1964.0615 0 Loop time of 2.75269 on 1 procs for 1367 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 = -1963.95988224 -1964.06146176 -1964.06146176 Force two-norm initial, final = 18.9629 3.12608e-06 Force max component initial, final = 18.1031 2.94135e-06 Final line search alpha, max atom move = 1 2.94135e-06 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1303 | 2.1303 | 2.1303 | 0.0 | 77.39 Neigh | 0.23339 | 0.23339 | 0.23339 | 0.0 | 8.48 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 3.81 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.01 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.05 Other | | 0.2823 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 211 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 : 1680109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680109 -1963.1264 -1963.1264 5606.9084 -1490.3644 706.44687 17604.643 -1963.1264 0 1680200 -1963.1996 -1963.1996 -106.19509 -63.614325 -302.27742 47.30646 -1963.1996 0 1680300 -1963.2005 -1963.2005 4.1840838 0.93093902 7.0572604 4.5640521 -1963.2005 0 1680400 -1963.2005 -1963.2005 0.48638212 8.666519 -2.8878754 -4.3194972 -1963.2005 0 1680500 -1963.2005 -1963.2005 0.24481778 0.40789922 0.17791816 0.14863596 -1963.2005 0 1680600 -1963.2005 -1963.2005 -0.032661349 0.1004957 -0.34136475 0.142885 -1963.2005 0 1680700 -1963.2005 -1963.2005 -0.048875372 -0.074066968 -0.26031914 0.18775999 -1963.2005 0 1680800 -1963.2005 -1963.2005 -0.001023672 -0.038927311 0.010486901 0.025369394 -1963.2005 0 1680900 -1963.2005 -1963.2005 -3.0323622e-06 -7.7489723e-05 6.0842369e-05 7.5502668e-06 -1963.2005 0 1681000 -1963.2005 -1963.2005 -1.3006158e-05 -1.3071636e-05 -1.1520236e-05 -1.4426603e-05 -1963.2005 0 1681100 -1963.2005 -1963.2005 -2.5364996e-07 -3.8658483e-07 -1.1490323e-07 -2.594618e-07 -1963.2005 0 1681153 -1963.2005 -1963.2005 -8.546646e-08 -5.9437833e-08 -7.0726605e-08 -1.2623494e-07 -1963.2005 0 Loop time of 2.55607 on 1 procs for 1044 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 = -1963.12637247 -1963.20048018 -1963.20048018 Force two-norm initial, final = 16.0577 1.42368e-10 Force max component initial, final = 15.3107 1.09785e-10 Final line search alpha, max atom move = 1 1.09785e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9312 | 1.9312 | 1.9312 | 0.0 | 75.55 Neigh | 0.34889 | 0.34889 | 0.34889 | 0.0 | 13.65 Comm | 0.081261 | 0.081261 | 0.081261 | 0.0 | 3.18 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.04 Other | | 0.1934 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 173 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 : 1681153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681153 -1962.4471 -1962.4471 4575.8845 -1340.8028 626.16859 14442.288 -1962.4471 0 1681200 -1962.4959 -1962.4959 -91.572708 -41.977702 -182.62992 -50.110499 -1962.4959 0 1681300 -1962.4974 -1962.4974 -1.3836063 0.058211002 6.9561671 -11.165197 -1962.4974 0 1681400 -1962.4975 -1962.4975 -41.224045 -18.831507 -153.93948 49.09885 -1962.4975 0 1681500 -1962.4975 -1962.4975 16.632478 40.617343 -2.0918998 11.37199 -1962.4975 0 1681600 -1962.4975 -1962.4975 4.6586494 1.1144434 5.6341574 7.2273475 -1962.4975 0 1681700 -1962.4975 -1962.4975 0.55702039 -0.71191136 1.9431528 0.43981974 -1962.4975 0 1681800 -1962.4975 -1962.4975 0.18683547 0.31262395 0.060879713 0.18700276 -1962.4975 0 1681900 -1962.4975 -1962.4975 0.54658206 1.9173797 0.095429352 -0.3730629 -1962.4975 0 1682000 -1962.4975 -1962.4975 0.060859957 0.093463156 0.062131042 0.026985672 -1962.4975 0 1682100 -1962.4975 -1962.4975 -0.0011805879 -0.0030492583 -0.0017858069 0.0012933013 -1962.4975 0 1682200 -1962.4975 -1962.4975 -0.00010735099 0.00046156093 0.00043834882 -0.0012219627 -1962.4975 0 1682297 -1962.4975 -1962.4975 -4.9557058e-07 -6.5287696e-07 -2.5074484e-07 -5.8308993e-07 -1962.4975 0 Loop time of 2.06461 on 1 procs for 1144 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 = -1962.44711224 -1962.49745379 -1962.49745379 Force two-norm initial, final = 13.1791 7.9876e-10 Force max component initial, final = 12.5653 5.68234e-10 Final line search alpha, max atom move = 1 5.68234e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6293 | 1.6293 | 1.6293 | 0.0 | 78.92 Neigh | 0.16726 | 0.16726 | 0.16726 | 0.0 | 8.10 Comm | 0.08794 | 0.08794 | 0.08794 | 0.0 | 4.26 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.06 Other | | 0.1786 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1682297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682297 -1961.9185 -1961.9185 3595.7595 -1014.0716 470.13135 11331.219 -1961.9185 0 1682300 -1961.9233 -1961.9233 4297.7527 1411.0756 496.12729 10986.055 -1961.9233 0 1682400 -1961.9496 -1961.9496 92.429965 -242.65771 228.63785 291.30976 -1961.9496 0 1682500 -1961.9497 -1961.9497 14.054086 -14.191398 8.0020572 48.351598 -1961.9497 0 1682600 -1961.9497 -1961.9497 -2.3722133 -6.3853392 -7.0295197 6.298219 -1961.9497 0 1682700 -1961.9497 -1961.9497 -2.6071711 -2.6021288 -2.5958286 -2.6235559 -1961.9497 0 1682800 -1961.9497 -1961.9497 -0.71838582 0.31869608 -1.6716244 -0.80222915 -1961.9497 0 1682900 -1961.9497 -1961.9497 -0.30178577 -0.63408801 0.098333658 -0.36960295 -1961.9497 0 1683000 -1961.9497 -1961.9497 -0.046703173 0.077246365 -0.98898061 0.77162473 -1961.9497 0 1683100 -1961.9497 -1961.9497 0.075259535 0.061025989 0.10959924 0.05515338 -1961.9497 0 1683200 -1961.9497 -1961.9497 -0.00022441611 -0.0018689286 0.00075371975 0.00044196055 -1961.9497 0 1683300 -1961.9497 -1961.9497 -0.0018285116 -0.002343732 -0.0028548547 -0.00028694805 -1961.9497 0 1683336 -1961.9497 -1961.9497 -0.00034484792 0.0012134397 -0.0015141824 -0.00073380103 -1961.9497 0 Loop time of 2.68724 on 1 procs for 1039 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 = -1961.9185162 -1961.94966385 -1961.94966385 Force two-norm initial, final = 10.329 1.83761e-06 Force max component initial, final = 9.86179 1.31813e-06 Final line search alpha, max atom move = 1 1.31813e-06 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1508 | 2.1508 | 2.1508 | 0.0 | 80.04 Neigh | 0.15648 | 0.15648 | 0.15648 | 0.0 | 5.82 Comm | 0.092507 | 0.092507 | 0.092507 | 0.0 | 3.44 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.04 Other | | 0.286 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 1683336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683336 -1961.5371 -1961.5371 2515.4535 -902.34688 301.40925 8147.2981 -1961.5371 0 1683400 -1961.5532 -1961.5532 690.23368 284.22347 924.12592 862.35165 -1961.5532 0 1683500 -1961.5535 -1961.5535 2.9715114 0.2137326 15.001285 -6.3004833 -1961.5535 0 1683600 -1961.5535 -1961.5535 -5.4453451 -2.3565517 -0.84315418 -13.13633 -1961.5535 0 1683700 -1961.5535 -1961.5535 -1.8057446 -5.007553 -8.5026818 8.0930009 -1961.5535 0 1683800 -1961.5535 -1961.5535 0.41590576 0.078485891 -0.13457416 1.3038056 -1961.5535 0 1683900 -1961.5535 -1961.5535 -0.28955849 -0.45013481 -0.35753452 -0.061006151 -1961.5535 0 1684000 -1961.5535 -1961.5535 0.03030977 0.43381497 -0.092338398 -0.25054726 -1961.5535 0 1684100 -1961.5535 -1961.5535 0.0013830769 0.0096949266 0.005622801 -0.011168497 -1961.5535 0 1684200 -1961.5535 -1961.5535 0.0031929264 0.0046857083 0.0013700969 0.0035229741 -1961.5535 0 1684300 -1961.5535 -1961.5535 2.6373561e-06 -3.0012807e-06 3.1075869e-05 -2.016252e-05 -1961.5535 0 1684400 -1961.5535 -1961.5535 -1.7763496e-07 -7.6686192e-07 -2.2283929e-07 4.5679634e-07 -1961.5535 0 1684446 -1961.5535 -1961.5535 9.6792334e-07 1.9665018e-06 8.5692361e-07 8.0344644e-08 -1961.5535 0 Loop time of 3.42085 on 1 procs for 1110 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 = -1961.53711635 -1961.55348789 -1961.55348789 Force two-norm initial, final = 7.43944 1.87264e-09 Force max component initial, final = 7.09263 1.7123e-09 Final line search alpha, max atom move = 1 1.7123e-09 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4672 | 2.4672 | 2.4672 | 0.0 | 72.12 Neigh | 0.55943 | 0.55943 | 0.55943 | 0.0 | 16.35 Comm | 0.11167 | 0.11167 | 0.11167 | 0.0 | 3.26 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.013586 | 0.013586 | 0.013586 | 0.0 | 0.40 Other | | 0.2688 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684446 -1961.2981 -1961.2981 1582.7008 -564.85772 208.90179 5104.0585 -1961.2981 0 1684500 -1961.3045 -1961.3045 38.632215 -18.083083 363.53117 -229.55145 -1961.3045 0 1684600 -1961.3046 -1961.3046 -3.5114164 -4.6009826 -2.6493001 -3.2839665 -1961.3046 0 1684700 -1961.3046 -1961.3046 7.683719 10.73695 12.311346 0.0028610667 -1961.3046 0 1684800 -1961.3046 -1961.3046 -0.082776397 -0.0059887889 -0.43790502 0.19556462 -1961.3046 0 1684900 -1961.3046 -1961.3046 1.5516045 2.2490381 1.51373 0.89204541 -1961.3046 0 1685000 -1961.3046 -1961.3046 -0.25292397 -0.83891323 0.27924654 -0.19910523 -1961.3046 0 1685100 -1961.3046 -1961.3046 -0.10486786 0.067662128 -0.35340255 -0.02886314 -1961.3046 0 1685200 -1961.3046 -1961.3046 0.068794539 0.076791755 0.072661027 0.056930835 -1961.3046 0 1685300 -1961.3046 -1961.3046 0.036430366 0.13144114 0.01373959 -0.035889629 -1961.3046 0 1685400 -1961.3046 -1961.3046 0.00073024055 -3.3157368e-05 0.0024290944 -0.00020521538 -1961.3046 0 1685500 -1961.3046 -1961.3046 0.00012776425 0.00021930943 0.00011648954 4.7493761e-05 -1961.3046 0 1685600 -1961.3046 -1961.3046 -1.854566e-06 -1.215485e-06 -2.5526088e-06 -1.7956041e-06 -1961.3046 0 1685656 -1961.3046 -1961.3046 2.745534e-08 -4.3448465e-08 6.9114725e-08 5.669976e-08 -1961.3046 0 Loop time of 2.18833 on 1 procs for 1210 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 = -1961.29814013 -1961.30464545 -1961.30464545 Force two-norm initial, final = 4.65953 9.39559e-11 Force max component initial, final = 4.44418 6.01858e-11 Final line search alpha, max atom move = 1 6.01858e-11 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7701 | 1.7701 | 1.7701 | 0.0 | 80.89 Neigh | 0.11966 | 0.11966 | 0.11966 | 0.0 | 5.47 Comm | 0.085171 | 0.085171 | 0.085171 | 0.0 | 3.89 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.06 Other | | 0.2118 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59872 ave 59872 max 59872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59872 Ave neighs/atom = 516.138 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 : 1685656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685656 -1961.1995 -1961.1995 774.10486 -39.654964 128.38753 2233.582 -1961.1995 0 1685700 -1961.2007 -1961.2007 -26.611556 -67.015573 27.220521 -40.039616 -1961.2007 0 1685800 -1961.2007 -1961.2007 -0.52184773 1.8795739 -1.1709264 -2.2741906 -1961.2007 0 1685900 -1961.2007 -1961.2007 -1.4394872 -2.8241717 -6.2204683 4.7261784 -1961.2007 0 1686000 -1961.2007 -1961.2007 1.7619526 1.024509 1.0253247 3.2360242 -1961.2007 0 1686100 -1961.2007 -1961.2007 0.24466404 0.66545754 -0.10924722 0.17778179 -1961.2007 0 1686200 -1961.2007 -1961.2007 -0.05793699 -0.079467082 -0.013317033 -0.081026856 -1961.2007 0 1686300 -1961.2007 -1961.2007 -0.00060706412 -0.0021522306 0.00070634592 -0.00037530767 -1961.2007 0 1686400 -1961.2007 -1961.2007 -1.8386866e-06 -2.1879338e-06 -2.250597e-06 -1.077529e-06 -1961.2007 0 1686500 -1961.2007 -1961.2007 4.1521235e-09 -1.2006253e-07 2.1213409e-07 -7.961519e-08 -1961.2007 0 1686506 -1961.2007 -1961.2007 3.0512903e-09 2.2771159e-08 1.1251721e-08 -2.4869009e-08 -1961.2007 0 Loop time of 2.09113 on 1 procs for 850 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 = -1961.19952507 -1961.20072339 -1961.20072339 Force two-norm initial, final = 2.02311 4.10831e-11 Force max component initial, final = 1.94505 2.16565e-11 Final line search alpha, max atom move = 1 2.16565e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 79.58 Neigh | 0.10004 | 0.10004 | 0.10004 | 0.0 | 4.78 Comm | 0.063898 | 0.063898 | 0.063898 | 0.0 | 3.06 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.05 Other | | 0.262 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59888 ave 59888 max 59888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59888 Ave neighs/atom = 516.276 Neighbor list builds = 73 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 : 1686506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686506 -1961.2402 -1961.2402 -281.12984 45.606724 -49.887118 -839.10913 -1961.2402 0 1686600 -1961.2404 -1961.2404 29.050559 23.476407 25.508779 38.166491 -1961.2404 0 1686700 -1961.2404 -1961.2404 -1.1626773 -6.8575523 2.3706515 0.99886894 -1961.2404 0 1686800 -1961.2404 -1961.2404 0.61183504 1.2722366 0.12912245 0.43414609 -1961.2404 0 1686900 -1961.2404 -1961.2404 -0.00085726244 -0.01040421 0.0091274252 -0.001295003 -1961.2404 0 1687000 -1961.2404 -1961.2404 1.3194974e-06 1.0674002e-05 -5.796504e-06 -9.1900601e-07 -1961.2404 0 1687099 -1961.2404 -1961.2404 9.9028797e-09 -1.4961519e-09 7.1382327e-08 -4.0177536e-08 -1961.2404 0 Loop time of 1.86845 on 1 procs for 593 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 = -1961.24019177 -1961.24035581 -1961.24035581 Force two-norm initial, final = 0.759356 1.53286e-10 Force max component initial, final = 0.730755 6.21635e-11 Final line search alpha, max atom move = 1 6.21635e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5233 | 1.5233 | 1.5233 | 0.0 | 81.53 Neigh | 0.13066 | 0.13066 | 0.13066 | 0.0 | 6.99 Comm | 0.058639 | 0.058639 | 0.058639 | 0.0 | 3.14 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.03 Other | | 0.1551 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1687099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687099 -1961.4204 -1961.4204 -1093.6872 401.53337 -106.24181 -3576.353 -1961.4204 0 1687100 -1961.4206 -1961.4206 557.55276 851.44256 678.44845 142.76727 -1961.4206 0 1687200 -1961.4237 -1961.4237 35.957738 -6.6687631 31.141352 83.400627 -1961.4237 0 1687300 -1961.4238 -1961.4238 -14.618029 -30.214815 0.95343168 -14.592704 -1961.4238 0 1687400 -1961.4238 -1961.4238 11.313609 1.694381 10.593626 21.652821 -1961.4238 0 1687500 -1961.4238 -1961.4238 0.36951032 0.43868487 0.3937529 0.2760932 -1961.4238 0 1687600 -1961.4238 -1961.4238 0.19360903 0.15259247 0.068586373 0.35964823 -1961.4238 0 1687700 -1961.4238 -1961.4238 0.25364802 0.37813464 0.089270229 0.29353919 -1961.4238 0 1687800 -1961.4238 -1961.4238 0.10859984 0.13143183 0.10181365 0.092554041 -1961.4238 0 1687850 -1961.4238 -1961.4238 0.034353286 0.19894494 0.0088513118 -0.10473639 -1961.4238 0 Loop time of 1.7424 on 1 procs for 751 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 = -1961.42037324 -1961.42375749 -1961.42375749 Force two-norm initial, final = 3.26477 0.000206018 Force max component initial, final = 3.11447 0.000173235 Final line search alpha, max atom move = 1 0.000173235 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 74.14 Neigh | 0.16691 | 0.16691 | 0.16691 | 0.0 | 9.58 Comm | 0.079391 | 0.079391 | 0.079391 | 0.0 | 4.56 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.05 Other | | 0.2033 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1687850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687850 -1961.7418 -1961.7418 -1962.0322 695.73612 -235.25109 -6346.5817 -1961.7418 0 1687900 -1961.7523 -1961.7523 81.790583 463.63022 -180.31829 -37.940184 -1961.7523 0 1688000 -1961.7526 -1961.7526 44.741469 19.993512 53.590664 60.640232 -1961.7526 0 1688100 -1961.7527 -1961.7527 6.302471 4.7323075 -0.38741448 14.56252 -1961.7527 0 1688200 -1961.7527 -1961.7527 0.68362986 1.1886043 3.7412004 -2.8789152 -1961.7527 0 1688300 -1961.7527 -1961.7527 -0.21423662 0.46079682 -0.91757189 -0.1859348 -1961.7527 0 1688400 -1961.7527 -1961.7527 -0.072947807 -0.075094244 -0.060169433 -0.083579743 -1961.7527 0 1688500 -1961.7527 -1961.7527 0.0018120342 -0.023028524 0.0076709408 0.020793686 -1961.7527 0 1688600 -1961.7527 -1961.7527 2.7498346e-05 0.00048348808 -0.00050713032 0.00010613728 -1961.7527 0 1688673 -1961.7527 -1961.7527 9.7807816e-09 7.3464563e-08 6.6694692e-09 -5.0791687e-08 -1961.7527 0 Loop time of 1.98861 on 1 procs for 823 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.74184525 -1961.75265498 -1961.75265498 Force two-norm initial, final = 5.79187 1.77508e-10 Force max component initial, final = 5.52645 6.396e-11 Final line search alpha, max atom move = 1 6.396e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5813 | 1.5813 | 1.5813 | 0.0 | 79.52 Neigh | 0.16807 | 0.16807 | 0.16807 | 0.0 | 8.45 Comm | 0.065452 | 0.065452 | 0.065452 | 0.0 | 3.29 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.04 Other | | 0.1727 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1688673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688673 -1962.208 -1962.208 -2872.4207 795.06252 -371.28352 -9041.0411 -1962.208 0 1688700 -1962.2282 -1962.2282 -15.075769 -517.2666 350.22425 121.81504 -1962.2282 0 1688800 -1962.2304 -1962.2304 60.303794 120.65283 55.125886 5.132661 -1962.2304 0 1688900 -1962.2304 -1962.2304 53.387069 -16.300299 46.308271 130.15324 -1962.2304 0 1689000 -1962.2304 -1962.2304 0.30236256 -3.0168956 -0.53373122 4.4577145 -1962.2304 0 1689100 -1962.2304 -1962.2304 -0.096567322 -0.11183222 -0.22705146 0.049181709 -1962.2304 0 1689200 -1962.2304 -1962.2304 0.025883364 0.028277372 0.044111704 0.0052610156 -1962.2304 0 1689300 -1962.2304 -1962.2304 0.0020714465 0.00017816757 0.0015248601 0.0045113119 -1962.2304 0 1689400 -1962.2304 -1962.2304 -2.2307909e-05 -7.1015885e-06 -3.0576727e-05 -2.9245412e-05 -1962.2304 0 1689500 -1962.2304 -1962.2304 1.4928946e-06 6.0987315e-07 2.4183926e-06 1.4504181e-06 -1962.2304 0 1689558 -1962.2304 -1962.2304 -7.8109049e-10 -1.8390011e-07 -7.4598617e-08 2.5615545e-07 -1962.2304 0 Loop time of 1.70141 on 1 procs for 885 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 = -1962.2080332 -1962.23042844 -1962.23042844 Force two-norm initial, final = 8.23734 4.33721e-10 Force max component initial, final = 7.87147 2.23018e-10 Final line search alpha, max atom move = 1 2.23018e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3158 | 1.3158 | 1.3158 | 0.0 | 77.34 Neigh | 0.16667 | 0.16667 | 0.16667 | 0.0 | 9.80 Comm | 0.058263 | 0.058263 | 0.058263 | 0.0 | 3.42 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.06 Other | | 0.1594 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1689558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689558 -1962.8235 -1962.8235 -3697.1008 1020.3202 -468.93582 -11642.687 -1962.8235 0 1689600 -1962.8594 -1962.8594 -70.846655 -231.82801 326.05769 -306.76965 -1962.8594 0 1689700 -1962.8613 -1962.8613 -74.372701 -86.869304 -41.326248 -94.922552 -1962.8613 0 1689800 -1962.8614 -1962.8614 9.3493148 10.547471 10.387373 7.1130999 -1962.8614 0 1689900 -1962.8614 -1962.8614 -2.0240795 4.374348 -5.0343322 -5.4122544 -1962.8614 0 1690000 -1962.8614 -1962.8614 0.81178441 2.4234384 -1.9101754 1.9220902 -1962.8614 0 1690100 -1962.8614 -1962.8614 1.0233924 0.89593714 1.0687218 1.1055181 -1962.8614 0 1690200 -1962.8614 -1962.8614 -0.061695637 0.063105538 -0.66777542 0.41958297 -1962.8614 0 1690300 -1962.8614 -1962.8614 -0.024342986 -0.011811105 -0.03911865 -0.022099204 -1962.8614 0 1690400 -1962.8614 -1962.8614 2.3119399e-05 -0.00050042635 1.9216826e-05 0.00055056773 -1962.8614 0 1690500 -1962.8614 -1962.8614 -6.0382595e-08 -6.5218399e-08 -8.5180038e-08 -3.0749347e-08 -1962.8614 0 1690557 -1962.8614 -1962.8614 -3.4378007e-08 3.4430536e-09 7.9469127e-09 -1.1452399e-07 -1962.8614 0 Loop time of 2.5348 on 1 procs for 999 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 = -1962.82346909 -1962.86140973 -1962.86140973 Force two-norm initial, final = 10.6096 1.1271e-10 Force max component initial, final = 10.1342 9.96861e-11 Final line search alpha, max atom move = 1 9.96861e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9258 | 1.9258 | 1.9258 | 0.0 | 75.98 Neigh | 0.26116 | 0.26116 | 0.26116 | 0.0 | 10.30 Comm | 0.088163 | 0.088163 | 0.088163 | 0.0 | 3.48 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.05 Other | | 0.2582 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1690557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690557 -1963.5919 -1963.5919 -4538.0116 1130.543 -606.73229 -14137.846 -1963.5919 0 1690600 -1963.6466 -1963.6466 -460.46545 -748.81485 -38.644971 -593.93653 -1963.6466 0 1690700 -1963.6489 -1963.6489 -42.737337 -125.45564 -12.737873 9.9815002 -1963.6489 0 1690800 -1963.649 -1963.649 -13.14683 -75.831199 42.914338 -6.5236279 -1963.649 0 1690900 -1963.6491 -1963.6491 -6.9328322 -47.654115 31.240779 -4.3851603 -1963.6491 0 1691000 -1963.6491 -1963.6491 -0.69881622 -4.9227447 2.2731649 0.5531311 -1963.6491 0 1691100 -1963.6491 -1963.6491 -0.11032231 -0.086603894 -0.17223452 -0.072128523 -1963.6491 0 1691186 -1963.6491 -1963.6491 0.0016692026 -0.0040852806 0.0007579157 0.0083349727 -1963.6491 0 Loop time of 1.6948 on 1 procs for 629 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 = -1963.59186121 -1963.64905459 -1963.64905459 Force two-norm initial, final = 12.881 8.26657e-06 Force max component initial, final = 12.3025 7.25295e-06 Final line search alpha, max atom move = 1 7.25295e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 64.69 Neigh | 0.38875 | 0.38875 | 0.38875 | 0.0 | 22.94 Comm | 0.066995 | 0.066995 | 0.066995 | 0.0 | 3.95 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.05 Other | | 0.1418 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 232 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 : 1691186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691186 -1964.5148 -1964.5148 -5432.2772 1077.3566 -799.70653 -16574.482 -1964.5148 0 1691200 -1964.5785 -1964.5785 687.86466 1511.1588 2950.7572 -2398.322 -1964.5785 0 1691300 -1964.5944 -1964.5944 13.247177 -0.042926442 49.812074 -10.027617 -1964.5944 0 1691400 -1964.5945 -1964.5945 -92.835566 -49.685896 -144.64467 -84.176131 -1964.5945 0 1691500 -1964.5945 -1964.5945 -3.8960777 -4.1165411 -0.73642792 -6.8352642 -1964.5945 0 1691600 -1964.5945 -1964.5945 2.0791383 4.2626775 -3.0682255 5.042963 -1964.5945 0 1691700 -1964.5945 -1964.5945 0.1981036 0.93550034 -0.35929887 0.018109339 -1964.5945 0 1691800 -1964.5945 -1964.5945 0.015695703 0.0016967468 -0.085339099 0.13072946 -1964.5945 0 1691900 -1964.5945 -1964.5945 0.0012057232 0.0012877249 0.0013092279 0.0010202167 -1964.5945 0 1692000 -1964.5945 -1964.5945 5.0196919e-06 -5.1811714e-05 7.2243468e-05 -5.3726781e-06 -1964.5945 0 1692100 -1964.5945 -1964.5945 -2.3486816e-07 -2.8289394e-07 -3.2272005e-07 -9.8990495e-08 -1964.5945 0 1692163 -1964.5945 -1964.5945 7.2292431e-09 2.3432854e-08 -1.361157e-11 -1.731513e-09 -1964.5945 0 Loop time of 2.24478 on 1 procs for 977 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 = -1964.51481661 -1964.59447929 -1964.59447929 Force two-norm initial, final = 15.0871 3.34073e-11 Force max component initial, final = 14.4175 2.03735e-11 Final line search alpha, max atom move = 1 2.03735e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6851 | 1.6851 | 1.6851 | 0.0 | 75.07 Neigh | 0.28611 | 0.28611 | 0.28611 | 0.0 | 12.75 Comm | 0.076377 | 0.076377 | 0.076377 | 0.0 | 3.40 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.05 Other | | 0.1957 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 1692163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692163 -1965.5869 -1965.5869 -6046.7139 1154.6931 -737.71276 -18557.122 -1965.5869 0 1692200 -1965.6808 -1965.6808 725.05936 -31.681328 -31.160219 2238.0196 -1965.6808 0 1692300 -1965.689 -1965.689 -110.69517 3.5791917 -235.61051 -100.05418 -1965.689 0 1692400 -1965.6893 -1965.6893 25.874456 6.5120427 7.9299717 63.181354 -1965.6893 0 1692500 -1965.6893 -1965.6893 -7.6092388 -8.2315369 -18.764334 4.1681542 -1965.6893 0 1692600 -1965.6893 -1965.6893 0.1897288 0.2520694 0.10258043 0.21453658 -1965.6893 0 1692700 -1965.6893 -1965.6893 -0.0054703458 -0.06455794 0.048900418 -0.00075351541 -1965.6893 0 1692800 -1965.6893 -1965.6893 0.0014390923 -0.05852258 0.046139349 0.016700508 -1965.6893 0 1692895 -1965.6893 -1965.6893 -0.013243862 -0.01289612 -0.012413671 -0.014421795 -1965.6893 0 Loop time of 1.76909 on 1 procs for 732 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 = -1965.58690196 -1965.68927382 -1965.68927382 Force two-norm initial, final = 16.8922 2.02959e-05 Force max component initial, final = 16.1353 1.254e-05 Final line search alpha, max atom move = 1 1.254e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2339 | 1.2339 | 1.2339 | 0.0 | 69.75 Neigh | 0.28104 | 0.28104 | 0.28104 | 0.0 | 15.89 Comm | 0.076694 | 0.076694 | 0.076694 | 0.0 | 4.34 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.05 Other | | 0.1764 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1692895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692895 -1966.7868 -1966.7868 -6526.4269 972.15755 -686.05328 -19865.385 -1966.7868 0 1692900 -1966.8651 -1966.8651 -7537.9848 -4230.7967 -4833.3415 -13549.816 -1966.8651 0 1693000 -1966.9064 -1966.9064 204.93169 -146.02589 656.75433 104.06662 -1966.9064 0 1693100 -1966.9078 -1966.9078 -77.793524 -59.744683 77.852813 -251.4887 -1966.9078 0 1693200 -1966.9078 -1966.9078 1.7227746 -19.503219 13.956217 10.715325 -1966.9078 0 1693300 -1966.9078 -1966.9078 -0.42436834 3.3107086 -6.5622622 1.9784485 -1966.9078 0 1693400 -1966.9078 -1966.9078 2.79341 6.1167063 1.8915028 0.37202094 -1966.9078 0 1693500 -1966.9078 -1966.9078 -0.9326793 -0.45346081 -2.8399724 0.4953953 -1966.9078 0 1693600 -1966.9078 -1966.9078 -0.83455107 -0.73556805 -0.73644707 -1.0316381 -1966.9078 0 1693698 -1966.9078 -1966.9078 -0.055149587 0.22928851 -0.095616638 -0.29912063 -1966.9078 0 Loop time of 1.9312 on 1 procs for 803 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 = -1966.78682458 -1966.9077973 -1966.9077973 Force two-norm initial, final = 18.0894 0.000345273 Force max component initial, final = 17.2646 0.00025997 Final line search alpha, max atom move = 1 0.00025997 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3717 | 1.3717 | 1.3717 | 0.0 | 71.03 Neigh | 0.3276 | 0.3276 | 0.3276 | 0.0 | 16.96 Comm | 0.074589 | 0.074589 | 0.074589 | 0.0 | 3.86 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.05 Other | | 0.1562 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1693698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693698 -1968.0624 -1968.0624 -6822.871 583.1596 -604.49475 -20447.278 -1968.0624 0 1693700 -1968.0698 -1968.0698 -3658.3896 -5747.3755 -5538.2968 310.50362 -1968.0698 0 1693800 -1968.1922 -1968.1922 -140.17209 177.69729 353.53514 -951.7487 -1968.1922 0 1693900 -1968.1926 -1968.1926 21.586127 26.379179 -4.3797145 42.758915 -1968.1926 0 1694000 -1968.1927 -1968.1927 -23.421326 -8.4896156 -27.645601 -34.12876 -1968.1927 0 1694100 -1968.1927 -1968.1927 -0.045907269 0.15034138 0.21528667 -0.50334986 -1968.1927 0 1694200 -1968.1927 -1968.1927 -0.16356657 0.049564211 -0.1605692 -0.37969471 -1968.1927 0 1694300 -1968.1927 -1968.1927 -0.0023353109 0.0061649353 0.012101814 -0.025272682 -1968.1927 0 1694400 -1968.1927 -1968.1927 0.00063794196 0.00034071877 -0.00078089617 0.0023540033 -1968.1927 0 1694500 -1968.1927 -1968.1927 -1.8578564e-06 4.6319026e-06 -2.1552818e-07 -9.9899436e-06 -1968.1927 0 1694600 -1968.1927 -1968.1927 2.4169601e-08 4.7908077e-08 4.230806e-08 -1.7707335e-08 -1968.1927 0 1694699 -1968.1927 -1968.1927 2.7159537e-09 -3.8691527e-10 -2.9028509e-08 3.7563285e-08 -1968.1927 0 Loop time of 2.3685 on 1 procs for 1001 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 = -1968.06239375 -1968.19266665 -1968.19266665 Force two-norm initial, final = 18.6126 6.04718e-11 Force max component initial, final = 17.7614 3.26312e-11 Final line search alpha, max atom move = 1 3.26312e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7683 | 1.7683 | 1.7683 | 0.0 | 74.66 Neigh | 0.28913 | 0.28913 | 0.28913 | 0.0 | 12.21 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 4.56 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.05 Other | | 0.2017 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 1694699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694699 -1969.3243 -1969.3243 -6665.7156 20.628211 -403.2682 -19614.507 -1969.3243 0 1694700 -1969.3295 -1969.3295 3187.8191 4636.8792 4347.2875 579.29044 -1969.3295 0 1694800 -1969.4443 -1969.4443 -8.1933163 -701.92732 184.25294 493.09443 -1969.4443 0 1694900 -1969.4451 -1969.4451 14.774642 36.423431 7.3804272 0.52006724 -1969.4451 0 1695000 -1969.4451 -1969.4451 0.30332687 -0.42706765 7.7484287 -6.4113804 -1969.4451 0 1695100 -1969.4451 -1969.4451 -1.3039867 -7.3080682 -3.8871484 7.2832565 -1969.4451 0 1695200 -1969.4451 -1969.4451 -0.53777524 -0.68762833 -0.46518546 -0.46051194 -1969.4451 0 1695300 -1969.4451 -1969.4451 0.025768411 0.032962075 0.01662108 0.02772208 -1969.4451 0 1695400 -1969.4451 -1969.4451 -0.0069499642 -0.0051997687 -0.0094231089 -0.006227015 -1969.4451 0 1695500 -1969.4451 -1969.4451 -6.3182234e-08 -1.6959911e-06 -3.0433028e-06 4.5497472e-06 -1969.4451 0 1695600 -1969.4451 -1969.4451 3.8275188e-07 6.4136138e-07 -1.2757247e-07 6.3446672e-07 -1969.4451 0 1695616 -1969.4451 -1969.4451 3.7517094e-07 9.5384965e-08 2.1475133e-07 8.1537653e-07 -1969.4451 0 Loop time of 2.05351 on 1 procs for 917 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 = -1969.32425713 -1969.44510292 -1969.44510292 Force two-norm initial, final = 17.8526 7.51809e-10 Force max component initial, final = 17.0295 7.07971e-10 Final line search alpha, max atom move = 1 7.07971e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4835 | 1.4835 | 1.4835 | 0.0 | 72.24 Neigh | 0.32188 | 0.32188 | 0.32188 | 0.0 | 15.67 Comm | 0.075955 | 0.075955 | 0.075955 | 0.0 | 3.70 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.05 Other | | 0.171 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 240 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 : 1695616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695616 -1970.4286 -1970.4286 -5653.4684 -549.4686 207.43542 -16618.372 -1970.4286 0 1695700 -1970.5138 -1970.5138 746.75499 777.84184 1157.5768 304.84628 -1970.5138 0 1695800 -1970.5153 -1970.5153 0.89773489 4.6283853 -2.4217472 0.48656659 -1970.5153 0 1695900 -1970.5153 -1970.5153 -5.7469536 -8.0046671 -5.9049042 -3.3312894 -1970.5153 0 1696000 -1970.5153 -1970.5153 0.3268556 -0.69079399 13.457892 -11.786532 -1970.5153 0 1696100 -1970.5153 -1970.5153 -2.0064769 -2.3585209 -3.7868451 0.12593536 -1970.5153 0 1696200 -1970.5153 -1970.5153 0.039143991 0.16530244 -0.14239244 0.09452197 -1970.5153 0 1696300 -1970.5153 -1970.5153 0.03657785 -0.11453402 0.26684675 -0.042579181 -1970.5153 0 1696400 -1970.5153 -1970.5153 -0.070009502 -0.081795017 -0.053562616 -0.074670872 -1970.5153 0 1696500 -1970.5153 -1970.5153 -0.0010957745 -0.0019469502 -1.7770651e-05 -0.0013226026 -1970.5153 0 1696600 -1970.5153 -1970.5153 -9.6229024e-06 -2.5515859e-06 -1.3753311e-05 -1.256381e-05 -1970.5153 0 1696693 -1970.5153 -1970.5153 -6.8041674e-07 -1.5433632e-07 -8.5114748e-07 -1.0357664e-06 -1970.5153 0 Loop time of 2.48054 on 1 procs for 1077 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 = -1970.42858674 -1970.51530144 -1970.51530144 Force two-norm initial, final = 15.1425 1.51382e-09 Force max component initial, final = 14.4214 8.98913e-10 Final line search alpha, max atom move = 1 8.98913e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8101 | 1.8101 | 1.8101 | 0.0 | 72.97 Neigh | 0.32974 | 0.32974 | 0.32974 | 0.0 | 13.29 Comm | 0.098403 | 0.098403 | 0.098403 | 0.0 | 3.97 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.05 Other | | 0.2409 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 221 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 : 1696693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696693 -1971.1886 -1971.1886 -3842.7239 -1311.4466 797.29564 -11014.021 -1971.1886 0 1696700 -1971.2146 -1971.2146 421.18433 926.76038 297.67058 39.12203 -1971.2146 0 1696800 -1971.226 -1971.226 304.62123 -347.99229 1395.8708 -134.01479 -1971.226 0 1696900 -1971.2265 -1971.2265 -7.0368745 36.320597 45.529345 -102.96057 -1971.2265 0 1697000 -1971.2265 -1971.2265 3.7767857 8.2204116 -2.8353452 5.9452907 -1971.2265 0 1697100 -1971.2265 -1971.2265 -4.820296 -13.411539 -14.639701 13.590352 -1971.2265 0 1697200 -1971.2265 -1971.2265 -0.40579411 0.55720794 -1.5458001 -0.22879015 -1971.2265 0 1697300 -1971.2265 -1971.2265 -0.022719117 0.10509414 0.35966294 -0.53291443 -1971.2265 0 1697400 -1971.2265 -1971.2265 0.026220696 0.057477944 0.012582125 0.0086020179 -1971.2265 0 1697500 -1971.2265 -1971.2265 0.00015647301 0.00018491137 -0.00012107412 0.00040558178 -1971.2265 0 1697600 -1971.2265 -1971.2265 1.5931307e-07 -1.3582232e-06 1.1379922e-06 6.9817018e-07 -1971.2265 0 1697602 -1971.2265 -1971.2265 1.4329616e-07 2.628112e-07 3.2184477e-07 -1.5476748e-07 -1971.2265 0 Loop time of 2.54271 on 1 procs for 909 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 = -1971.18859467 -1971.22653951 -1971.22653951 Force two-norm initial, final = 10.1336 4.2794e-10 Force max component initial, final = 9.55429 2.79114e-10 Final line search alpha, max atom move = 1 2.79114e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8843 | 1.8843 | 1.8843 | 0.0 | 74.11 Neigh | 0.32832 | 0.32832 | 0.32832 | 0.0 | 12.91 Comm | 0.16728 | 0.16728 | 0.16728 | 0.0 | 6.58 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.04 Other | | 0.1615 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 1697602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697602 -1971.4421 -1971.4421 -1292.6415 -2068.2761 1630.1245 -3439.773 -1971.4421 0 1697700 -1971.4457 -1971.4457 -17.42867 -14.6616 25.106464 -62.730875 -1971.4457 0 1697800 -1971.4457 -1971.4457 1.6058712 22.202047 -11.23011 -6.154323 -1971.4457 0 1697900 -1971.4457 -1971.4457 -1.5486378 -1.1472564 -3.7803698 0.28171259 -1971.4457 0 1698000 -1971.4457 -1971.4457 0.10974133 0.59777611 0.010076476 -0.27862861 -1971.4457 0 1698100 -1971.4457 -1971.4457 0.15057612 0.068908594 -0.23043482 0.6132546 -1971.4457 0 1698200 -1971.4457 -1971.4457 -0.010479232 -0.020081835 -0.098990273 0.087634412 -1971.4457 0 1698300 -1971.4457 -1971.4457 -0.067624638 -0.063340742 -0.099544617 -0.039988555 -1971.4457 0 1698400 -1971.4457 -1971.4457 0.00036930751 0.00042794723 0.0002696703 0.00041030499 -1971.4457 0 1698500 -1971.4457 -1971.4457 -6.3510486e-06 -5.8556299e-06 -6.6115457e-06 -6.5859702e-06 -1971.4457 0 1698600 -1971.4457 -1971.4457 -1.7042309e-08 -9.7704469e-08 5.855009e-08 -1.1972547e-08 -1971.4457 0 1698700 -1971.4457 -1971.4457 3.6935638e-07 3.1011983e-07 1.7768072e-07 6.2026859e-07 -1971.4457 0 1698762 -1971.4457 -1971.4457 8.6443103e-08 4.7090389e-08 1.1543401e-07 9.6804906e-08 -1971.4457 0 Loop time of 2.40079 on 1 procs for 1160 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 = -1971.44207914 -1971.44569874 -1971.44569874 Force two-norm initial, final = 3.88013 1.66184e-10 Force max component initial, final = 2.98316 1.00096e-10 Final line search alpha, max atom move = 1 1.00096e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8009 | 1.8009 | 1.8009 | 0.0 | 75.01 Neigh | 0.28105 | 0.28105 | 0.28105 | 0.0 | 11.71 Comm | 0.084428 | 0.084428 | 0.084428 | 0.0 | 3.52 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.06 Other | | 0.2327 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 1698762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698762 -1971.1551 -1971.1551 1494.9856 -2736.6159 2464.6205 4756.9522 -1971.1551 0 1698800 -1971.1617 -1971.1617 -158.94674 291.51548 -955.28761 186.93192 -1971.1617 0 1698900 -1971.162 -1971.162 4.751005 3.7681284 5.6892584 4.7956282 -1971.162 0 1699000 -1971.162 -1971.162 -2.7401832 1.7432781 -4.5275069 -5.4363207 -1971.162 0 1699100 -1971.162 -1971.162 0.23113872 -2.0520002 1.9500269 0.79538937 -1971.162 0 1699200 -1971.162 -1971.162 0.75148737 0.87085495 1.3573503 0.026256866 -1971.162 0 1699300 -1971.162 -1971.162 0.041257937 -0.02783108 0.014516079 0.13708881 -1971.162 0 1699400 -1971.162 -1971.162 0.001025872 0.0041348876 0.001872611 -0.0029298825 -1971.162 0 1699500 -1971.162 -1971.162 -0.0037036928 -0.0020331726 -0.00065511787 -0.0084227879 -1971.162 0 1699600 -1971.162 -1971.162 8.5922487e-07 1.0530592e-05 -3.4738132e-06 -4.4791044e-06 -1971.162 0 1699640 -1971.162 -1971.162 -6.1061892e-08 3.0677119e-08 -1.257575e-07 -8.81053e-08 -1971.162 0 Loop time of 1.79805 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.15508682 -1971.16200532 -1971.16200532 Force two-norm initial, final = 5.39325 2.08185e-10 Force max component initial, final = 4.12516 1.09053e-10 Final line search alpha, max atom move = 1 1.09053e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3347 | 1.3347 | 1.3347 | 0.0 | 74.23 Neigh | 0.20851 | 0.20851 | 0.20851 | 0.0 | 11.60 Comm | 0.069677 | 0.069677 | 0.069677 | 0.0 | 3.88 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.06 Other | | 0.1838 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 1699640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699640 -1970.4527 -1970.4527 3987.135 -2803.8987 3038.983 11726.321 -1970.4527 0 1699700 -1970.4895 -1970.4895 182.49906 164.8782 154.77651 227.84248 -1970.4895 0 1699800 -1970.4904 -1970.4904 7.4828204 16.274121 -1.5599768 7.7343166 -1970.4904 0 1699900 -1970.4904 -1970.4904 -1.1193613 0.97173952 -2.2743794 -2.055444 -1970.4904 0 1700000 -1970.4904 -1970.4904 3.0691447 2.6713839 3.7065635 2.8294867 -1970.4904 0 1700100 -1970.4904 -1970.4904 -0.83397084 -3.8916612 0.0029858893 1.3867628 -1970.4904 0 1700200 -1970.4904 -1970.4904 0.7478694 0.47082044 1.8514916 -0.078703887 -1970.4904 0 1700300 -1970.4904 -1970.4904 0.0072531638 0.10710487 -0.04019997 -0.045145412 -1970.4904 0 1700400 -1970.4904 -1970.4904 0.0040501098 -0.036223299 0.0045844681 0.04378916 -1970.4904 0 1700500 -1970.4904 -1970.4904 0.0011104621 0.00084354427 0.0013375154 0.0011503267 -1970.4904 0 1700600 -1970.4904 -1970.4904 8.3423638e-06 4.4610757e-05 1.931231e-05 -3.8895976e-05 -1970.4904 0 1700700 -1970.4904 -1970.4904 -2.7469228e-06 -2.8947023e-06 -2.1125451e-06 -3.233521e-06 -1970.4904 0 1700758 -1970.4904 -1970.4904 1.1481461e-08 -3.5456924e-08 -1.9664606e-08 8.9565912e-08 -1970.4904 0 Loop time of 2.2539 on 1 procs for 1118 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 = -1970.45272572 -1970.49044497 -1970.49044497 Force two-norm initial, final = 11.2789 1.30104e-10 Force max component initial, final = 10.1698 7.76724e-11 Final line search alpha, max atom move = 1 7.76724e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7295 | 1.7295 | 1.7295 | 0.0 | 76.73 Neigh | 0.20068 | 0.20068 | 0.20068 | 0.0 | 8.90 Comm | 0.082943 | 0.082943 | 0.082943 | 0.0 | 3.68 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.06 Other | | 0.2392 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 157 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 : 1700758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700758 -1969.5363 -1969.5363 5443.0166 -2954.8309 3216.1686 16067.712 -1969.5363 0 1700800 -1969.5991 -1969.5991 -387.21767 -1894.1626 -541.5205 1274.0301 -1969.5991 0 1700900 -1969.6031 -1969.6031 -14.204805 -11.039728 -29.390071 -2.1846145 -1969.6031 0 1701000 -1969.6031 -1969.6031 6.2574721 -16.422711 21.156173 14.038954 -1969.6031 0 1701100 -1969.6032 -1969.6032 -1.624365 -0.75133799 1.4704425 -5.5921994 -1969.6032 0 1701200 -1969.6032 -1969.6032 0.013668517 -0.13739213 -0.10911228 0.28750996 -1969.6032 0 1701300 -1969.6032 -1969.6032 0.0041807854 -0.0039094028 0.0045873955 0.011864364 -1969.6032 0 1701400 -1969.6032 -1969.6032 6.6133942e-05 4.8779625e-05 0.00016084784 -1.1225634e-05 -1969.6032 0 1701500 -1969.6032 -1969.6032 3.1772697e-06 2.8433486e-06 3.3620068e-06 3.3264535e-06 -1969.6032 0 1701587 -1969.6032 -1969.6032 3.5984925e-08 1.3926977e-07 2.9815317e-09 -3.4296526e-08 -1969.6032 0 Loop time of 2.6986 on 1 procs for 829 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 = -1969.53631099 -1969.60315766 -1969.60315766 Force two-norm initial, final = 15.1162 1.30422e-10 Force max component initial, final = 13.9382 1.2087e-10 Final line search alpha, max atom move = 1 1.2087e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9491 | 1.9491 | 1.9491 | 0.0 | 72.22 Neigh | 0.41637 | 0.41637 | 0.41637 | 0.0 | 15.43 Comm | 0.1221 | 0.1221 | 0.1221 | 0.0 | 4.52 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.04 Other | | 0.2099 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 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 : 1701587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701587 -1970.3019 -1970.3019 -4076.8125 -801.18956 237.42805 -11666.676 -1970.3019 0 1701600 -1970.3351 -1970.3351 690.72084 659.95522 1428.2761 -16.068804 -1970.3351 0 1701700 -1970.3432 -1970.3432 -347.54518 -170.93404 -128.04367 -743.65782 -1970.3432 0 1701800 -1970.3433 -1970.3433 1.1694423 5.6856197 -35.267326 33.090033 -1970.3433 0 1701900 -1970.3433 -1970.3433 -69.449585 16.809859 -73.661471 -151.49714 -1970.3433 0 1702000 -1970.3433 -1970.3433 1.0751743 1.3684647 0.83187395 1.0251844 -1970.3433 0 1702100 -1970.3433 -1970.3433 0.0048742986 -0.012024823 0.0065593627 0.020088356 -1970.3433 0 1702200 -1970.3433 -1970.3433 0.0041325185 0.0031279031 0.0079398017 0.0013298506 -1970.3433 0 1702300 -1970.3433 -1970.3433 6.3458487e-07 -0.00015962203 0.00028422151 -0.00012269572 -1970.3433 0 1702400 -1970.3433 -1970.3433 1.6374661e-07 9.7554278e-07 -2.6422536e-07 -2.2007758e-07 -1970.3433 0 1702500 -1970.3433 -1970.3433 1.6072897e-08 1.287303e-07 -4.0058917e-08 -4.0452689e-08 -1970.3433 0 1702507 -1970.3433 -1970.3433 -5.8773014e-08 -1.8807912e-08 -3.2283338e-08 -1.2522779e-07 -1970.3433 0 Loop time of 1.8483 on 1 procs for 920 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 = -1970.3018889 -1970.34329041 -1970.34329041 Force two-norm initial, final = 10.6543 1.31623e-10 Force max component initial, final = 10.1236 1.0867e-10 Final line search alpha, max atom move = 1 1.0867e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3197 | 1.3197 | 1.3197 | 0.0 | 71.40 Neigh | 0.30261 | 0.30261 | 0.30261 | 0.0 | 16.37 Comm | 0.063007 | 0.063007 | 0.063007 | 0.0 | 3.41 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0092933 | 0.0092933 | 0.0092933 | 0.0 | 0.50 Other | | 0.1535 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 1702507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702507 -1969.3766 -1969.3766 5512.9573 -3145.1758 3571.7226 16112.325 -1969.3766 0 1702600 -1969.4436 -1969.4436 -168.14451 -110.73023 -435.94062 42.237326 -1969.4436 0 1702700 -1969.4444 -1969.4444 -0.39691943 -0.33190343 6.5842457 -7.4431005 -1969.4444 0 1702800 -1969.4444 -1969.4444 5.4576938 25.657488 14.896707 -24.181113 -1969.4444 0 1702900 -1969.4445 -1969.4445 1.1441059 1.1669277 1.5468455 0.71854438 -1969.4445 0 1703000 -1969.4445 -1969.4445 -0.39611724 0.27725389 -1.5999552 0.13434961 -1969.4445 0 1703100 -1969.4445 -1969.4445 0.38767187 0.95100109 0.68694664 -0.47493211 -1969.4445 0 1703200 -1969.4445 -1969.4445 -0.18756152 -0.30537268 -0.19750801 -0.059803879 -1969.4445 0 1703300 -1969.4445 -1969.4445 -1.6050404e-05 -0.00011274271 -4.480971e-05 0.0001094012 -1969.4445 0 1703400 -1969.4445 -1969.4445 -1.686476e-06 1.0746379e-05 -2.1813295e-06 -1.3624477e-05 -1969.4445 0 1703500 -1969.4445 -1969.4445 -2.6887376e-07 -2.9544924e-07 -2.3946803e-07 -2.7170401e-07 -1969.4445 0 1703520 -1969.4445 -1969.4445 -2.6738226e-08 -3.2210638e-08 -3.0555355e-08 -1.7448686e-08 -1969.4445 0 Loop time of 1.93663 on 1 procs for 1013 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 = -1969.37662075 -1969.4444524 -1969.4444524 Force two-norm initial, final = 15.2554 5.71546e-11 Force max component initial, final = 13.9775 2.79563e-11 Final line search alpha, max atom move = 1 2.79563e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 75.66 Neigh | 0.23166 | 0.23166 | 0.23166 | 0.0 | 11.96 Comm | 0.065121 | 0.065121 | 0.065121 | 0.0 | 3.36 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.05 Other | | 0.1732 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 1703520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703520 -1968.4889 -1968.4889 5623.3795 -2726.8159 3191.0841 16405.87 -1968.4889 0 1703600 -1968.5551 -1968.5551 -2.0649139 800.53594 -235.67138 -571.0593 -1968.5551 0 1703700 -1968.5565 -1968.5565 47.647186 73.288727 -18.297828 87.95066 -1968.5565 0 1703800 -1968.5565 -1968.5565 7.5295549 13.428207 10.736872 -1.5764148 -1968.5565 0 1703900 -1968.5565 -1968.5565 1.1188661 0.86369292 4.0380006 -1.5450954 -1968.5565 0 1704000 -1968.5565 -1968.5565 0.25557041 0.10551651 0.83837902 -0.17718431 -1968.5565 0 1704100 -1968.5565 -1968.5565 0.28170658 0.5271529 0.14266585 0.17530097 -1968.5565 0 1704200 -1968.5565 -1968.5565 0.014896285 -0.083010018 -0.010841877 0.13854075 -1968.5565 0 1704300 -1968.5565 -1968.5565 1.120046e-05 -0.0005819512 0.00092903336 -0.00031348078 -1968.5565 0 1704400 -1968.5565 -1968.5565 -2.4244572e-05 -3.8365476e-06 -4.3519031e-05 -2.5378139e-05 -1968.5565 0 1704500 -1968.5565 -1968.5565 -1.4923297e-07 -2.298277e-07 -1.6803384e-07 -4.9837385e-08 -1968.5565 0 1704518 -1968.5565 -1968.5565 1.9298023e-08 4.1846775e-08 -9.9320664e-08 1.1536796e-07 -1968.5565 0 Loop time of 1.74338 on 1 procs for 998 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 = -1968.4889328 -1968.55650596 -1968.55650596 Force two-norm initial, final = 15.3631 1.42543e-10 Force max component initial, final = 14.2368 1.0011e-10 Final line search alpha, max atom move = 1 1.0011e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 75.23 Neigh | 0.20146 | 0.20146 | 0.20146 | 0.0 | 11.56 Comm | 0.066136 | 0.066136 | 0.066136 | 0.0 | 3.79 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.06 Other | | 0.163 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 1704518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704518 -1967.7002 -1967.7002 4997.4553 -2410.7063 2712.062 14691.01 -1967.7002 0 1704600 -1967.755 -1967.755 -138.43885 -46.454382 -231.99477 -136.8674 -1967.755 0 1704700 -1967.7553 -1967.7553 -4.313011 -5.9114766 5.4728293 -12.500386 -1967.7553 0 1704800 -1967.7553 -1967.7553 2.7696731 -11.734417 16.810364 3.2330723 -1967.7553 0 1704900 -1967.7553 -1967.7553 3.4274796 0.94566356 5.9097771 3.4269982 -1967.7553 0 1705000 -1967.7553 -1967.7553 -0.010833335 0.13077534 -0.013896486 -0.14937886 -1967.7553 0 1705100 -1967.7553 -1967.7553 -0.018704631 -0.1103837 -0.009098277 0.06336808 -1967.7553 0 1705200 -1967.7553 -1967.7553 1.2862574e-05 0.0047607695 -0.044519776 0.039797594 -1967.7553 0 1705300 -1967.7553 -1967.7553 -9.7325724e-05 -9.1077119e-05 -9.6678545e-05 -0.00010422151 -1967.7553 0 1705400 -1967.7553 -1967.7553 2.0829659e-06 3.5553648e-06 7.6422264e-07 1.9293103e-06 -1967.7553 0 1705437 -1967.7553 -1967.7553 -5.3346206e-08 -1.3673994e-08 -3.892744e-08 -1.0743718e-07 -1967.7553 0 Loop time of 1.97394 on 1 procs for 919 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 = -1967.70022733 -1967.7553168 -1967.7553168 Force two-norm initial, final = 13.7416 1.90555e-10 Force max component initial, final = 12.753 9.32607e-11 Final line search alpha, max atom move = 1 9.32607e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 71.31 Neigh | 0.26773 | 0.26773 | 0.26773 | 0.0 | 13.56 Comm | 0.073998 | 0.073998 | 0.073998 | 0.0 | 3.75 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.05 Other | | 0.2234 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 206 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 : 1705437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705437 -1967.0435 -1967.0435 4252.3088 -1842.8852 2190.2382 12409.573 -1967.0435 0 1705500 -1967.0819 -1967.0819 31.247062 526.54576 945.19013 -1377.9947 -1967.0819 0 1705600 -1967.0828 -1967.0828 29.967262 -61.200989 20.196649 130.90612 -1967.0828 0 1705700 -1967.0828 -1967.0828 -4.989856 -11.72969 3.848327 -7.0882048 -1967.0828 0 1705800 -1967.0828 -1967.0828 -2.6972172 1.8236729 -4.9827656 -4.9325589 -1967.0828 0 1705900 -1967.0828 -1967.0828 0.8263893 4.3520876 -0.39009922 -1.4828205 -1967.0828 0 1706000 -1967.0828 -1967.0828 0.010943673 0.029846809 -0.0068199326 0.009804144 -1967.0828 0 1706100 -1967.0828 -1967.0828 0.0069716124 0.00071001225 0.0075465338 0.012658291 -1967.0828 0 1706200 -1967.0828 -1967.0828 0.00079449126 0.0010808712 0.00067874376 0.00062385884 -1967.0828 0 1706300 -1967.0828 -1967.0828 3.0692648e-06 2.8842157e-06 3.385468e-06 2.9381106e-06 -1967.0828 0 1706361 -1967.0828 -1967.0828 2.3113328e-08 2.0142001e-08 5.4320204e-08 -5.1222229e-09 -1967.0828 0 Loop time of 1.69166 on 1 procs for 924 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 = -1967.04350586 -1967.08278304 -1967.08278304 Force two-norm initial, final = 11.562 5.56217e-11 Force max component initial, final = 10.7758 4.718e-11 Final line search alpha, max atom move = 1 4.718e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2506 | 1.2506 | 1.2506 | 0.0 | 73.93 Neigh | 0.23439 | 0.23439 | 0.23439 | 0.0 | 13.86 Comm | 0.061185 | 0.061185 | 0.061185 | 0.0 | 3.62 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.05 Other | | 0.1443 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 1706361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706361 -1966.5362 -1966.5362 3141.7385 -1524.307 1561.7918 9387.7306 -1966.5362 0 1706400 -1966.5588 -1966.5588 -462.3458 -274.11515 -253.85951 -859.06273 -1966.5588 0 1706500 -1966.5599 -1966.5599 36.665516 0.18056347 41.86346 67.952524 -1966.5599 0 1706600 -1966.56 -1966.56 -9.1394154 -46.47152 21.260166 -2.2068922 -1966.56 0 1706700 -1966.56 -1966.56 -1.8298644 -5.5055273 1.6735627 -1.6576285 -1966.56 0 1706800 -1966.56 -1966.56 -0.12585069 -0.035792199 -0.22541256 -0.11634731 -1966.56 0 1706900 -1966.56 -1966.56 -0.20115456 -0.1319671 -0.060127813 -0.41136877 -1966.56 0 1707000 -1966.56 -1966.56 0.0057284497 0.0038111425 0.0146614 -0.0012871933 -1966.56 0 1707100 -1966.56 -1966.56 -0.00017232675 -0.00019053262 -0.00016065175 -0.00016579589 -1966.56 0 1707139 -1966.56 -1966.56 9.1094549e-08 1.3132833e-07 2.8162765e-08 1.1379255e-07 -1966.56 0 Loop time of 1.57019 on 1 procs for 778 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 = -1966.53624206 -1966.56000196 -1966.56000196 Force two-norm initial, final = 8.7647 3.02804e-10 Force max component initial, final = 8.15402 1.14098e-10 Final line search alpha, max atom move = 1 1.14098e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 70.43 Neigh | 0.24109 | 0.24109 | 0.24109 | 0.0 | 15.35 Comm | 0.073763 | 0.073763 | 0.073763 | 0.0 | 4.70 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.05 Other | | 0.1483 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 1707139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707139 -1966.1859 -1966.1859 2135.6973 -1126.8974 1086.2445 6447.7448 -1966.1859 0 1707200 -1966.1969 -1966.1969 -303.37818 -605.05972 77.677195 -382.75201 -1966.1969 0 1707300 -1966.1972 -1966.1972 -3.8150171 6.8297256 -12.029152 -6.2456246 -1966.1972 0 1707400 -1966.1972 -1966.1972 18.560569 16.100311 15.969873 23.611523 -1966.1972 0 1707500 -1966.1972 -1966.1972 0.20087162 -1.4201803 -1.2052136 3.2280087 -1966.1972 0 1707600 -1966.1972 -1966.1972 -0.38113017 -0.31686332 -0.49674037 -0.3297868 -1966.1972 0 1707700 -1966.1972 -1966.1972 -0.3619967 -0.90639908 -0.57155303 0.39196202 -1966.1972 0 1707800 -1966.1972 -1966.1972 -0.062230221 -0.3282055 0.0053739551 0.13614088 -1966.1972 0 1707900 -1966.1972 -1966.1972 0.0019702843 0.020127499 -0.012434639 -0.0017820069 -1966.1972 0 1708000 -1966.1972 -1966.1972 0.002760723 0.0058954657 -0.0029897706 0.005376474 -1966.1972 0 1708100 -1966.1972 -1966.1972 0.0006552361 0.00074424624 -0.00038253293 0.001603995 -1966.1972 0 1708200 -1966.1972 -1966.1972 0.00010449511 9.8704072e-05 0.00010122762 0.00011355363 -1966.1972 0 1708285 -1966.1972 -1966.1972 1.7940262e-07 5.5477009e-07 5.125657e-07 -5.2912794e-07 -1966.1972 0 Loop time of 2.00548 on 1 procs for 1146 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.18588541 -1966.19722462 -1966.19722462 Force two-norm initial, final = 6.03532 8.16556e-10 Force max component initial, final = 5.6016 4.82048e-10 Final line search alpha, max atom move = 1 4.82048e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5615 | 1.5615 | 1.5615 | 0.0 | 77.86 Neigh | 0.16524 | 0.16524 | 0.16524 | 0.0 | 8.24 Comm | 0.075978 | 0.075978 | 0.075978 | 0.0 | 3.79 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.07 Other | | 0.2012 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1708285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708285 -1965.995 -1965.995 1245.1769 -526.73049 594.66398 3667.5972 -1965.995 0 1708300 -1965.9979 -1965.9979 -832.45083 -549.64901 -1862.7868 -84.916636 -1965.9979 0 1708400 -1965.9985 -1965.9985 -13.004956 -2.5908589 -37.113097 0.68908674 -1965.9985 0 1708500 -1965.9985 -1965.9985 -3.0430886 -29.68726 34.577313 -14.019319 -1965.9985 0 1708600 -1965.9985 -1965.9985 -0.78690525 10.29916 -3.6284839 -9.0313916 -1965.9985 0 1708700 -1965.9985 -1965.9985 0.23050284 -0.43616418 -0.26278242 1.3904551 -1965.9985 0 1708800 -1965.9985 -1965.9985 0.00081312036 -0.0066590458 0.0051935906 0.0039048164 -1965.9985 0 1708900 -1965.9985 -1965.9985 5.0159139e-05 -0.001292683 0.0019024296 -0.00045926918 -1965.9985 0 1708994 -1965.9985 -1965.9985 -1.5311892e-06 -1.5223707e-05 -5.255867e-05 6.3188809e-05 -1965.9985 0 Loop time of 1.31829 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.99499188 -1965.99852679 -1965.99852679 Force two-norm initial, final = 3.40476 7.28125e-08 Force max component initial, final = 3.18675 5.49041e-08 Final line search alpha, max atom move = 1 5.49041e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98042 | 0.98042 | 0.98042 | 0.0 | 74.37 Neigh | 0.15847 | 0.15847 | 0.15847 | 0.0 | 12.02 Comm | 0.051469 | 0.051469 | 0.051469 | 0.0 | 3.90 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.127 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 128 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 : 1708994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708994 -1965.9636 -1965.9636 219.54414 -100.84932 105.78566 653.69609 -1965.9636 0 1709000 -1965.9636 -1965.9636 -26.208196 -59.094339 80.310503 -99.840751 -1965.9636 0 1709100 -1965.9637 -1965.9637 -0.60498163 2.2991507 2.5913554 -6.7054511 -1965.9637 0 1709200 -1965.9637 -1965.9637 -0.22464527 -0.79169302 -0.53868947 0.65644669 -1965.9637 0 1709300 -1965.9637 -1965.9637 0.039511288 -0.036727738 0.05671931 0.098542292 -1965.9637 0 1709400 -1965.9637 -1965.9637 -0.0090739892 -0.0071309859 -0.0047994645 -0.015291517 -1965.9637 0 1709500 -1965.9637 -1965.9637 -8.2397753e-06 4.2525934e-06 -1.9741625e-05 -9.2302938e-06 -1965.9637 0 1709563 -1965.9637 -1965.9637 -6.4347057e-08 -6.2493841e-08 -9.0193003e-08 -4.0354328e-08 -1965.9637 0 Loop time of 1.03069 on 1 procs for 569 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 = -1965.96357257 -1965.96368915 -1965.96368915 Force two-norm initial, final = 0.60846 1.72731e-10 Force max component initial, final = 0.56804 7.83758e-11 Final line search alpha, max atom move = 1 7.83758e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81516 | 0.81516 | 0.81516 | 0.0 | 79.09 Neigh | 0.071254 | 0.071254 | 0.071254 | 0.0 | 6.91 Comm | 0.038417 | 0.038417 | 0.038417 | 0.0 | 3.73 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.06 Other | | 0.1051 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 1709563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709563 -1966.0915 -1966.0915 -801.33712 329.44843 -384.3854 -2349.0744 -1966.0915 0 1709600 -1966.0928 -1966.0928 -0.93903922 254.61912 -244.97316 -12.463076 -1966.0928 0 1709700 -1966.0929 -1966.0929 -14.670086 -16.618936 -20.057292 -7.3340297 -1966.0929 0 1709800 -1966.0929 -1966.0929 0.10475585 0.70615605 -3.1196627 2.7277742 -1966.0929 0 1709900 -1966.0929 -1966.0929 -0.11862497 0.90214849 -0.33322078 -0.92480262 -1966.0929 0 1710000 -1966.0929 -1966.0929 -0.020213028 -0.046607027 -0.014170998 0.00013894088 -1966.0929 0 1710100 -1966.0929 -1966.0929 -0.00010788351 -0.00016497341 -0.00015261666 -6.0604675e-06 -1966.0929 0 1710200 -1966.0929 -1966.0929 -8.3920341e-06 -6.8926787e-06 -1.0877427e-05 -7.4059965e-06 -1966.0929 0 1710300 -1966.0929 -1966.0929 -2.4785435e-07 -1.8982504e-07 -2.4550913e-07 -3.0822889e-07 -1966.0929 0 1710312 -1966.0929 -1966.0929 2.337916e-08 1.5964258e-07 2.7536522e-08 -1.1704162e-07 -1966.0929 0 Loop time of 1.36329 on 1 procs for 749 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 = -1966.09146719 -1966.09289772 -1966.09289772 Force two-norm initial, final = 2.17433 2.07576e-10 Force max component initial, final = 2.0413 1.38717e-10 Final line search alpha, max atom move = 1 1.38717e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 76.00 Neigh | 0.14368 | 0.14368 | 0.14368 | 0.0 | 10.54 Comm | 0.05172 | 0.05172 | 0.05172 | 0.0 | 3.79 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Other | | 0.1307 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710312 -1966.3789 -1966.3789 -1588.4278 922.5172 -801.2576 -4886.543 -1966.3789 0 1710400 -1966.3858 -1966.3858 46.190294 5.8598683 68.719193 63.99182 -1966.3858 0 1710500 -1966.3859 -1966.3859 4.3610763 7.1407294 3.7519003 2.1905991 -1966.3859 0 1710600 -1966.3859 -1966.3859 8.1942869 16.322091 6.5271383 1.7336315 -1966.3859 0 1710700 -1966.3859 -1966.3859 0.11337436 0.61687724 -0.44876478 0.17201061 -1966.3859 0 1710800 -1966.3859 -1966.3859 -0.011922199 -0.19515436 0.39559604 -0.23620828 -1966.3859 0 1710900 -1966.3859 -1966.3859 5.6407054e-06 -9.8507664e-05 0.0002783341 -0.00016290432 -1966.3859 0 1711000 -1966.3859 -1966.3859 5.2130627e-07 7.7956764e-06 -3.0814291e-06 -3.1503285e-06 -1966.3859 0 1711014 -1966.3859 -1966.3859 4.9553985e-07 7.7144769e-07 2.0330873e-07 5.1186314e-07 -1966.3859 0 Loop time of 1.31631 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.37885976 -1966.38586471 -1966.38586471 Force two-norm initial, final = 4.58159 8.63854e-10 Force max component initial, final = 4.24607 6.70244e-10 Final line search alpha, max atom move = 1 6.70244e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96436 | 0.96436 | 0.96436 | 0.0 | 73.26 Neigh | 0.17835 | 0.17835 | 0.17835 | 0.0 | 13.55 Comm | 0.051557 | 0.051557 | 0.051557 | 0.0 | 3.92 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.06 Other | | 0.1211 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 146 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 : 1711014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711014 -1966.8238 -1966.8238 -2603.3695 1135.3384 -1233.7562 -7711.6907 -1966.8238 0 1711100 -1966.8407 -1966.8407 82.245682 -43.107059 162.93505 126.90905 -1966.8407 0 1711200 -1966.8407 -1966.8407 3.2569374 13.777602 -17.9811 13.97431 -1966.8407 0 1711300 -1966.8407 -1966.8407 -1.3366738 -1.7870414 -1.0254183 -1.1975616 -1966.8407 0 1711400 -1966.8407 -1966.8407 -1.4341119 -1.1979526 -0.062016888 -3.0423661 -1966.8407 0 1711500 -1966.8407 -1966.8407 0.41627629 0.35093801 0.53892192 0.35896894 -1966.8407 0 1711600 -1966.8407 -1966.8407 -0.00064828307 -0.0028177846 0.0075640438 -0.0066911084 -1966.8407 0 1711700 -1966.8407 -1966.8407 -3.3306983e-06 -5.5906715e-06 -1.8259174e-06 -2.5755061e-06 -1966.8407 0 1711767 -1966.8407 -1966.8407 1.2081187e-08 -2.4557947e-07 1.4572671e-07 1.3609632e-07 -1966.8407 0 Loop time of 1.4411 on 1 procs for 753 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 = -1966.8237514 -1966.84072097 -1966.84072097 Force two-norm initial, final = 7.16498 7.39998e-10 Force max component initial, final = 6.70017 2.13322e-10 Final line search alpha, max atom move = 1 2.13322e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 74.89 Neigh | 0.16842 | 0.16842 | 0.16842 | 0.0 | 11.69 Comm | 0.054945 | 0.054945 | 0.054945 | 0.0 | 3.81 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1374 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 138 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 : 1711767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711767 -1967.4208 -1967.4208 -3417.9342 1592.6236 -1664.1681 -10182.258 -1967.4208 0 1711800 -1967.4484 -1967.4484 -93.172666 166.56472 -54.4393 -391.64342 -1967.4484 0 1711900 -1967.4507 -1967.4507 3.7924845 50.252782 -105.76195 66.886625 -1967.4507 0 1712000 -1967.4508 -1967.4508 7.7433807 9.3690907 6.0561755 7.8048759 -1967.4508 0 1712100 -1967.4508 -1967.4508 -13.337901 -10.034279 -21.915165 -8.0642586 -1967.4508 0 1712200 -1967.4508 -1967.4508 -1.6733409 -2.0031677 -2.1518881 -0.86496684 -1967.4508 0 1712300 -1967.4508 -1967.4508 -0.14174421 -0.42988768 -0.094272494 0.098927558 -1967.4508 0 1712400 -1967.4508 -1967.4508 -0.036768256 -0.20155112 -0.25954459 0.35079094 -1967.4508 0 1712500 -1967.4508 -1967.4508 0.010647462 0.075983389 0.071619405 -0.11566041 -1967.4508 0 1712600 -1967.4508 -1967.4508 0.0011667232 0.00072518474 0.0014540632 0.0013209215 -1967.4508 0 1712700 -1967.4508 -1967.4508 4.6447794e-07 -1.7199532e-06 1.785657e-07 2.9348213e-06 -1967.4508 0 1712800 -1967.4508 -1967.4508 7.8568858e-07 4.4570126e-06 3.0507835e-06 -5.1507303e-06 -1967.4508 0 1712900 -1967.4508 -1967.4508 -2.6518553e-08 2.8195943e-07 -5.2649385e-08 -3.088657e-07 -1967.4508 0 1712908 -1967.4508 -1967.4508 6.2311358e-08 3.6961918e-09 7.8706313e-08 1.0453157e-07 -1967.4508 0 Loop time of 1.9759 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.42075943 -1967.4507587 -1967.4507587 Force two-norm initial, final = 9.47519 1.67248e-10 Force max component initial, final = 8.84505 9.08057e-11 Final line search alpha, max atom move = 1 9.08057e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4791 | 1.4791 | 1.4791 | 0.0 | 74.86 Neigh | 0.24133 | 0.24133 | 0.24133 | 0.0 | 12.21 Comm | 0.075472 | 0.075472 | 0.075472 | 0.0 | 3.82 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.06 Other | | 0.1786 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1712908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712908 -1968.156 -1968.156 -4188.5706 1898.3838 -2178.3664 -12285.729 -1968.156 0 1713000 -1968.2002 -1968.2002 -309.95037 65.891673 -531.69811 -464.04469 -1968.2002 0 1713100 -1968.2005 -1968.2005 -6.7982669 -14.79573 -25.306046 19.706975 -1968.2005 0 1713200 -1968.2006 -1968.2006 -1.4123059 -7.8918008 3.8200546 -0.16517165 -1968.2006 0 1713300 -1968.2006 -1968.2006 0.54544089 -0.30964795 1.8166557 0.12931492 -1968.2006 0 1713400 -1968.2006 -1968.2006 -0.15143517 -0.098238935 -0.42557653 0.069509957 -1968.2006 0 1713500 -1968.2006 -1968.2006 0.0019882668 0.0021790654 -0.028556929 0.032342664 -1968.2006 0 1713600 -1968.2006 -1968.2006 0.013681355 0.010536758 0.026264417 0.00424289 -1968.2006 0 1713700 -1968.2006 -1968.2006 1.3724358e-06 -8.0436077e-06 1.2149012e-05 1.1903187e-08 -1968.2006 0 1713732 -1968.2006 -1968.2006 -4.2624491e-08 -1.4090226e-07 -1.5302372e-07 1.6605251e-07 -1968.2006 0 Loop time of 1.35712 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.15600258 -1968.20055471 -1968.20055471 Force two-norm initial, final = 11.4556 3.78546e-10 Force max component initial, final = 10.6697 1.44215e-10 Final line search alpha, max atom move = 1 1.44215e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98036 | 0.98036 | 0.98036 | 0.0 | 72.24 Neigh | 0.21006 | 0.21006 | 0.21006 | 0.0 | 15.48 Comm | 0.052714 | 0.052714 | 0.052714 | 0.0 | 3.88 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.1131 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1713732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713732 -1969.0014 -1969.0014 -4746.6206 2234.0214 -2621.4313 -13852.452 -1969.0014 0 1713800 -1969.0581 -1969.0581 160.26397 -362.90284 537.4957 306.19906 -1969.0581 0 1713900 -1969.059 -1969.059 12.354211 42.013311 -29.069566 24.118888 -1969.059 0 1714000 -1969.059 -1969.059 5.1599487 23.402932 -8.2961683 0.37308221 -1969.059 0 1714100 -1969.059 -1969.059 0.40746488 0.69462625 0.055618819 0.47214956 -1969.059 0 1714200 -1969.059 -1969.059 0.023230912 -0.11416517 -0.10650337 0.29036128 -1969.059 0 1714300 -1969.059 -1969.059 0.030263675 0.0052488292 0.004395832 0.081146365 -1969.059 0 1714400 -1969.059 -1969.059 -0.0067521404 0.022832501 -0.049470889 0.0063819676 -1969.059 0 1714500 -1969.059 -1969.059 0.0022941396 0.0063736187 -0.002372297 0.0028810972 -1969.059 0 1714600 -1969.059 -1969.059 2.4414717e-06 9.1738174e-07 1.9873344e-05 -1.346631e-05 -1969.059 0 1714668 -1969.059 -1969.059 1.7412987e-08 -4.479733e-07 -5.5054503e-07 1.0507573e-06 -1969.059 0 Loop time of 1.57137 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.00135216 -1969.05898532 -1969.05898532 Force two-norm initial, final = 12.9529 1.11311e-09 Force max component initial, final = 12.0268 9.12315e-10 Final line search alpha, max atom move = 1 9.12315e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1816 | 1.1816 | 1.1816 | 0.0 | 75.19 Neigh | 0.18759 | 0.18759 | 0.18759 | 0.0 | 11.94 Comm | 0.06016 | 0.06016 | 0.06016 | 0.0 | 3.83 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.06 Other | | 0.1409 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 1714668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714668 -1969.9049 -1969.9049 -4877.9952 2633.1536 -2931.709 -14335.43 -1969.9049 0 1714700 -1969.9634 -1969.9634 -328.77748 -983.74847 -385.90985 383.32588 -1969.9634 0 1714800 -1969.9679 -1969.9679 -517.73699 -521.02541 -392.62467 -639.5609 -1969.9679 0 1714900 -1969.9681 -1969.9681 46.146083 55.428507 -4.2293403 87.239082 -1969.9681 0 1715000 -1969.9682 -1969.9682 2.029493 5.6861783 -7.185925 7.5882258 -1969.9682 0 1715100 -1969.9682 -1969.9682 7.1320976 5.5633442 -8.6077336 24.440682 -1969.9682 0 1715200 -1969.9682 -1969.9682 -1.2346242 -2.4511402 -2.6338795 1.3811472 -1969.9682 0 1715300 -1969.9682 -1969.9682 -0.30167038 0.56706974 -0.36017735 -1.1119035 -1969.9682 0 1715400 -1969.9682 -1969.9682 0.10377206 0.91577653 -1.2429312 0.63847081 -1969.9682 0 1715456 -1969.9682 -1969.9682 -0.1000942 -0.20340596 -0.10785017 0.01097352 -1969.9682 0 Loop time of 1.44013 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 = -1969.90492405 -1969.96815729 -1969.96815729 Force two-norm initial, final = 13.4954 0.000243494 Force max component initial, final = 12.442 0.000176456 Final line search alpha, max atom move = 1 0.000176456 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0008 | 1.0008 | 1.0008 | 0.0 | 69.50 Neigh | 0.26053 | 0.26053 | 0.26053 | 0.0 | 18.09 Comm | 0.057004 | 0.057004 | 0.057004 | 0.0 | 3.96 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.1208 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 234 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 : 1715456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715456 -1970.7694 -1970.7694 -4581.5136 2861.3761 -3195.4367 -13410.48 -1970.7694 0 1715500 -1970.823 -1970.823 -72.399068 128.69066 595.52195 -941.40982 -1970.823 0 1715600 -1970.8255 -1970.8255 -15.783316 -26.302516 -64.963552 43.916121 -1970.8255 0 1715700 -1970.8256 -1970.8256 7.3299415 8.5699826 5.847579 7.572263 -1970.8256 0 1715800 -1970.8256 -1970.8256 7.1879613 -16.475777 16.036215 22.003446 -1970.8256 0 1715900 -1970.8256 -1970.8256 -0.24486062 0.15239085 -0.23890404 -0.64806867 -1970.8256 0 1716000 -1970.8256 -1970.8256 -0.10289442 0.074748624 0.15542135 -0.53885323 -1970.8256 0 1716100 -1970.8256 -1970.8256 0.2221831 0.43634681 0.14123691 0.088965589 -1970.8256 0 1716200 -1970.8256 -1970.8256 0.018706588 0.041317197 0.010960197 0.0038423698 -1970.8256 0 1716300 -1970.8256 -1970.8256 0.00088474662 -0.0067545035 0.0028779499 0.0065307935 -1970.8256 0 1716400 -1970.8256 -1970.8256 4.9733523e-05 -2.817927e-05 6.0611822e-05 0.00011676802 -1970.8256 0 1716500 -1970.8256 -1970.8256 0.00017260688 0.00055903609 2.3770084e-05 -6.4985546e-05 -1970.8256 0 1716600 -1970.8256 -1970.8256 1.8627136e-07 6.7122841e-07 1.9534389e-07 -3.0775822e-07 -1970.8256 0 1716679 -1970.8256 -1970.8256 2.1681787e-08 3.8662093e-08 2.3910248e-08 2.4730186e-09 -1970.8256 0 Loop time of 1.9346 on 1 procs for 1223 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 = -1970.76941617 -1970.82557759 -1970.82557759 Force two-norm initial, final = 12.7741 5.4654e-11 Force max component initial, final = 11.6353 3.35284e-11 Final line search alpha, max atom move = 1 3.35284e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4936 | 1.4936 | 1.4936 | 0.0 | 77.20 Neigh | 0.19746 | 0.19746 | 0.19746 | 0.0 | 10.21 Comm | 0.071671 | 0.071671 | 0.071671 | 0.0 | 3.70 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.06 Other | | 0.1705 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 197 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 : 1716679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716679 -1971.4503 -1971.4503 -3537.6403 2997.8728 -3245.2624 -10365.531 -1971.4503 0 1716700 -1971.4795 -1971.4795 606.70278 538.49305 -921.25211 2202.8674 -1971.4795 0 1716800 -1971.4838 -1971.4838 -82.032875 -96.612376 -134.26676 -15.219491 -1971.4838 0 1716900 -1971.4839 -1971.4839 -2.3888586 -10.288554 -10.607821 13.729799 -1971.4839 0 1717000 -1971.4839 -1971.4839 0.3262562 -0.13108147 2.5066458 -1.3967957 -1971.4839 0 1717100 -1971.4839 -1971.4839 -0.39779808 -0.47950661 -0.17807995 -0.53580766 -1971.4839 0 1717200 -1971.4839 -1971.4839 -0.046412767 -0.084527079 0.11277248 -0.1674837 -1971.4839 0 1717300 -1971.4839 -1971.4839 -0.08674537 -0.066722876 -0.11653613 -0.076977105 -1971.4839 0 1717342 -1971.4839 -1971.4839 -0.0011722454 0.052324648 0.019589891 -0.075431275 -1971.4839 0 Loop time of 1.29466 on 1 procs for 663 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 = -1971.45025518 -1971.48390627 -1971.48390627 Force two-norm initial, final = 10.1981 0.000139414 Force max component initial, final = 8.9907 6.54305e-05 Final line search alpha, max atom move = 1 6.54305e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93298 | 0.93298 | 0.93298 | 0.0 | 72.06 Neigh | 0.19192 | 0.19192 | 0.19192 | 0.0 | 14.82 Comm | 0.050762 | 0.050762 | 0.050762 | 0.0 | 3.92 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.06 Other | | 0.1181 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1717342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717342 -1971.7633 -1971.7633 -1530.2933 3064.6072 -2966.414 -4689.0732 -1971.7633 0 1717400 -1971.7702 -1971.7702 76.601557 69.78882 132.27568 27.740173 -1971.7702 0 1717500 -1971.7704 -1971.7704 -27.370304 -38.246874 -32.710026 -11.154013 -1971.7704 0 1717600 -1971.7704 -1971.7704 4.0879697 22.689961 -2.3872289 -8.0388226 -1971.7704 0 1717700 -1971.7704 -1971.7704 0.16318371 -2.9641391 2.4336858 1.0200045 -1971.7704 0 1717800 -1971.7704 -1971.7704 -0.3537156 -0.18782034 -0.60934448 -0.26398199 -1971.7704 0 1717830 -1971.7704 -1971.7704 0.036955961 -0.053381419 0.09219627 0.072053034 -1971.7704 0 Loop time of 1.04609 on 1 procs for 488 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 = -1971.7633205 -1971.77040706 -1971.77040706 Force two-norm initial, final = 5.65492 0.00024934 Force max component initial, final = 4.06622 7.99525e-05 Final line search alpha, max atom move = 1 7.99525e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70398 | 0.70398 | 0.70398 | 0.0 | 67.30 Neigh | 0.21745 | 0.21745 | 0.21745 | 0.0 | 20.79 Comm | 0.033975 | 0.033975 | 0.033975 | 0.0 | 3.25 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.05 Other | | 0.09008 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 112 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717830 -1971.554 -1971.554 1236.9209 2823.1692 -2423.1926 3310.7862 -1971.554 0 1717900 -1971.5573 -1971.5573 -26.04417 -19.885564 -49.309427 -8.9375184 -1971.5573 0 1718000 -1971.5574 -1971.5574 -3.6349524 -3.8557449 -11.74215 4.6930377 -1971.5574 0 1718100 -1971.5574 -1971.5574 -1.4608679 -4.3772481 -0.20488042 0.19952496 -1971.5574 0 1718200 -1971.5574 -1971.5574 -0.27629172 -1.6891546 -0.2686693 1.1289488 -1971.5574 0 1718300 -1971.5574 -1971.5574 0.29038876 0.22099233 0.56719176 0.082982204 -1971.5574 0 1718366 -1971.5574 -1971.5574 -0.017173191 -0.020515888 -0.006861014 -0.024142671 -1971.5574 0 Loop time of 1.17244 on 1 procs for 536 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 = -1971.55397613 -1971.55735394 -1971.55735394 Force two-norm initial, final = 4.42004 3.04066e-05 Force max component initial, final = 2.87075 2.09336e-05 Final line search alpha, max atom move = 1 2.09336e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88315 | 0.88315 | 0.88315 | 0.0 | 75.33 Neigh | 0.1032 | 0.1032 | 0.1032 | 0.0 | 8.80 Comm | 0.033397 | 0.033397 | 0.033397 | 0.0 | 2.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.05 Other | | 0.152 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1718366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718366 -1970.7987 -1970.7987 4383.1278 2376.0536 -1499.9333 12273.263 -1970.7987 0 1718400 -1970.8375 -1970.8375 -528.61869 323.86147 -1207.8285 -701.88899 -1970.8375 0 1718500 -1970.8396 -1970.8396 -102.45497 -46.777519 -153.05614 -107.53126 -1970.8396 0 1718600 -1970.8396 -1970.8396 -15.28894 -15.054213 -23.437078 -7.3755282 -1970.8396 0 1718700 -1970.8396 -1970.8396 -7.1728104 -7.3923847 -0.25235346 -13.873693 -1970.8396 0 1718800 -1970.8396 -1970.8396 -0.42557054 -0.032422621 -11.017076 9.7727866 -1970.8396 0 1718900 -1970.8396 -1970.8396 1.5477201 -0.74098044 1.525703 3.8584377 -1970.8396 0 1719000 -1970.8396 -1970.8396 -0.0014432795 -0.0020114908 0.032617044 -0.034935392 -1970.8396 0 1719100 -1970.8396 -1970.8396 0.00041943458 0.00044629689 0.00037990743 0.00043209942 -1970.8396 0 1719200 -1970.8396 -1970.8396 -1.2225152e-07 3.1204209e-08 -2.8266857e-07 -1.152902e-07 -1970.8396 0 1719216 -1970.8396 -1970.8396 -1.4418185e-08 -5.3794355e-08 5.3223002e-08 -4.2683201e-08 -1970.8396 0 Loop time of 1.74486 on 1 procs for 850 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 = -1970.79867178 -1970.83959107 -1970.83959107 Force two-norm initial, final = 11.4519 9.56934e-11 Force max component initial, final = 10.6428 4.66597e-11 Final line search alpha, max atom move = 1 4.66597e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2114 | 1.2114 | 1.2114 | 0.0 | 69.43 Neigh | 0.31487 | 0.31487 | 0.31487 | 0.0 | 18.05 Comm | 0.066698 | 0.066698 | 0.066698 | 0.0 | 3.82 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.05 Other | | 0.1508 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1719216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719216 -1969.639 -1969.639 6840.4601 1501.0338 -688.67075 19709.017 -1969.639 0 1719300 -1969.7379 -1969.7379 4.6133789 500.55206 -501.01939 14.307467 -1969.7379 0 1719400 -1969.7396 -1969.7396 32.570847 68.917133 -4.3098104 33.105218 -1969.7396 0 1719500 -1969.7396 -1969.7396 -8.2143087 -29.441435 3.1995452 1.5989633 -1969.7396 0 1719600 -1969.7396 -1969.7396 -1.6920342 -2.1498907 -4.0639631 1.1377513 -1969.7396 0 1719700 -1969.7396 -1969.7396 -0.65581647 -0.37953451 -0.79054358 -0.79737131 -1969.7396 0 1719798 -1969.7396 -1969.7396 0.011187137 0.025388007 0.022206632 -0.01403323 -1969.7396 0 Loop time of 1.3206 on 1 procs for 582 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 = -1969.63895199 -1969.73963392 -1969.73963392 Force two-norm initial, final = 18.0269 7.52446e-05 Force max component initial, final = 17.095 2.20312e-05 Final line search alpha, max atom move = 1 2.20312e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90203 | 0.90203 | 0.90203 | 0.0 | 68.30 Neigh | 0.26377 | 0.26377 | 0.26377 | 0.0 | 19.97 Comm | 0.047726 | 0.047726 | 0.047726 | 0.0 | 3.61 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.04 Other | | 0.1064 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 256 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 : 1719798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719798 -1968.2897 -1968.2897 8237.7147 448.43656 -35.680308 24300.388 -1968.2897 0 1719800 -1968.3001 -1968.3001 903.11669 3591.1937 3867.1919 -4749.0356 -1968.3001 0 1719900 -1968.4354 -1968.4354 52.827866 87.761004 71.399605 -0.67700943 -1968.4354 0 1720000 -1968.4365 -1968.4365 5.3536652 0.22488653 8.4830476 7.3530616 -1968.4365 0 1720100 -1968.4365 -1968.4365 -0.24108568 16.792662 -43.64196 26.126041 -1968.4365 0 1720200 -1968.4365 -1968.4365 0.094752594 0.70107097 1.6124092 -2.0292224 -1968.4365 0 1720300 -1968.4365 -1968.4365 0.27207251 0.31752683 0.2359173 0.26277338 -1968.4365 0 1720400 -1968.4365 -1968.4365 0.76362904 0.59565028 0.6493162 1.0459206 -1968.4365 0 1720500 -1968.4365 -1968.4365 0.094720017 0.13434411 0.13081953 0.018996409 -1968.4365 0 1720600 -1968.4365 -1968.4365 -0.0036812425 -0.0075120775 -0.0011988537 -0.0023327962 -1968.4365 0 1720700 -1968.4365 -1968.4365 -0.00024166334 -0.00055667597 -0.00035116656 0.00018285253 -1968.4365 0 1720775 -1968.4365 -1968.4365 2.0669491e-05 -2.1111962e-05 5.5071488e-05 2.8048947e-05 -1968.4365 0 Loop time of 2.15768 on 1 procs for 977 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 = -1968.28968706 -1968.43654606 -1968.43654606 Force two-norm initial, final = 22.1494 6.56616e-08 Force max component initial, final = 21.0856 4.78074e-08 Final line search alpha, max atom move = 1 4.78074e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 67.60 Neigh | 0.4234 | 0.4234 | 0.4234 | 0.0 | 19.62 Comm | 0.095915 | 0.095915 | 0.095915 | 0.0 | 4.45 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.05 Other | | 0.1784 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 240 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 : 1720775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720775 -1966.9256 -1966.9256 8712.0093 -344.96205 404.71172 26076.278 -1966.9256 0 1720800 -1967.0741 -1967.0741 377.6701 -787.53453 839.37221 1081.1726 -1967.0741 0 1720900 -1967.0888 -1967.0888 -1227.0529 -1052.8215 -1867.7138 -760.62346 -1967.0888 0 1721000 -1967.089 -1967.089 7.376482 30.334877 -13.645828 5.4403964 -1967.089 0 1721100 -1967.089 -1967.089 -1.2917453 -0.22933474 -0.22505338 -3.4208479 -1967.089 0 1721200 -1967.089 -1967.089 -0.3438074 -0.28306227 -0.70787411 -0.040485821 -1967.089 0 1721300 -1967.089 -1967.089 0.13663262 -0.67756878 0.9848549 0.10261174 -1967.089 0 1721400 -1967.089 -1967.089 -0.014374186 -0.0029909636 -0.01714413 -0.022987464 -1967.089 0 1721500 -1967.089 -1967.089 1.2541045e-07 -6.7955593e-08 -3.1127969e-07 7.5546664e-07 -1967.089 0 1721600 -1967.089 -1967.089 -1.5292451e-07 -5.6483782e-07 -4.7065926e-10 1.0653494e-07 -1967.089 0 1721631 -1967.089 -1967.089 6.7126659e-08 4.3418272e-07 2.90015e-07 -5.2281775e-07 -1967.089 0 Loop time of 1.49901 on 1 procs for 856 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 = -1966.92563452 -1967.08902487 -1967.08902487 Force two-norm initial, final = 23.7448 6.54371e-10 Force max component initial, final = 22.6375 4.53842e-10 Final line search alpha, max atom move = 1 4.53842e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1213 | 1.1213 | 1.1213 | 0.0 | 74.80 Neigh | 0.19009 | 0.19009 | 0.19009 | 0.0 | 12.68 Comm | 0.055492 | 0.055492 | 0.055492 | 0.0 | 3.70 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.06 Other | | 0.131 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 1721631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721631 -1965.648 -1965.648 8439.7145 -841.86825 597.48259 25563.529 -1965.648 0 1721700 -1965.7991 -1965.7991 -115.09282 -73.851219 271.57018 -542.99742 -1965.7991 0 1721800 -1965.8021 -1965.8021 -242.91416 -157.22389 -291.79422 -279.72439 -1965.8021 0 1721900 -1965.8021 -1965.8021 -27.307163 -27.47175 -53.145809 -1.3039304 -1965.8021 0 1722000 -1965.8022 -1965.8022 0.85199684 6.0262359 0.40024759 -3.870493 -1965.8022 0 1722100 -1965.8022 -1965.8022 7.8354766 8.951101 9.7918212 4.7635077 -1965.8022 0 1722200 -1965.8022 -1965.8022 0.37961026 0.72157755 -0.48209979 0.89935302 -1965.8022 0 1722300 -1965.8022 -1965.8022 -0.014537218 0.02640828 -0.04239103 -0.027628904 -1965.8022 0 1722400 -1965.8022 -1965.8022 0.00051452848 -0.0004887765 -0.0055705604 0.0076029223 -1965.8022 0 1722500 -1965.8022 -1965.8022 -2.1000396e-08 1.6987195e-08 -4.4252821e-07 3.6253982e-07 -1965.8022 0 1722600 -1965.8022 -1965.8022 -1.2411504e-08 -4.2946915e-08 9.0095229e-10 4.8114509e-09 -1965.8022 0 1722629 -1965.8022 -1965.8022 -6.5444688e-09 -1.831928e-08 -1.1150179e-08 9.8360523e-09 -1965.8022 0 Loop time of 1.86431 on 1 procs for 998 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 = -1965.64801447 -1965.80215678 -1965.80215678 Force two-norm initial, final = 23.2705 3.19538e-11 Force max component initial, final = 22.204 1.59218e-11 Final line search alpha, max atom move = 1 1.59218e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3917 | 1.3917 | 1.3917 | 0.0 | 74.65 Neigh | 0.21466 | 0.21466 | 0.21466 | 0.0 | 11.51 Comm | 0.067167 | 0.067167 | 0.067167 | 0.0 | 3.60 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.06 Other | | 0.1894 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1722629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722629 -1964.5052 -1964.5052 7762.0333 -1159.9279 657.5768 23788.451 -1964.5052 0 1722700 -1964.6332 -1964.6332 -102.17959 -65.391686 -96.398912 -144.74817 -1964.6332 0 1722800 -1964.6365 -1964.6365 26.314128 -54.911591 96.85789 36.996086 -1964.6365 0 1722900 -1964.6366 -1964.6366 7.1643298 19.251263 -3.9756229 6.217349 -1964.6366 0 1723000 -1964.6366 -1964.6366 -0.092023399 -0.65514433 -0.4846166 0.86369073 -1964.6366 0 1723100 -1964.6366 -1964.6366 -0.042035362 1.003107 -0.35760688 -0.77160619 -1964.6366 0 1723200 -1964.6366 -1964.6366 -0.30857239 -0.27627877 -0.4282669 -0.2211715 -1964.6366 0 1723300 -1964.6366 -1964.6366 -0.27467905 -0.017542766 -0.38774286 -0.41875152 -1964.6366 0 1723400 -1964.6366 -1964.6366 -0.017341122 -0.1145243 -0.042443901 0.10494483 -1964.6366 0 1723500 -1964.6366 -1964.6366 -0.014167669 0.016426463 -0.010104964 -0.048824506 -1964.6366 0 1723600 -1964.6366 -1964.6366 0.031468579 0.0443731 -0.01345643 0.063489068 -1964.6366 0 1723700 -1964.6366 -1964.6366 -0.0043649643 -0.0050567364 -0.010290121 0.0022519647 -1964.6366 0 1723800 -1964.6366 -1964.6366 0.012271082 0.0069885806 0.01923809 0.010586577 -1964.6366 0 1723900 -1964.6366 -1964.6366 0.00059888938 0.0006950497 0.001227411 -0.00012579253 -1964.6366 0 1723951 -1964.6366 -1964.6366 -0.0002832179 -2.5953919e-05 0.00059283059 -0.0014165304 -1964.6366 0 Loop time of 2.21701 on 1 procs for 1322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.50518156 -1964.63658501 -1964.63658501 Force two-norm initial, final = 21.6405 1.75363e-06 Force max component initial, final = 20.6731 1.23098e-06 Final line search alpha, max atom move = 1 1.23098e-06 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.683 | 1.683 | 1.683 | 0.0 | 75.91 Neigh | 0.24399 | 0.24399 | 0.24399 | 0.0 | 11.01 Comm | 0.084139 | 0.084139 | 0.084139 | 0.0 | 3.80 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.06 Other | | 0.2042 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 223 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 : 1723951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723951 -1963.5212 -1963.5212 6721.3036 -1332.1441 668.24077 20827.814 -1963.5212 0 1724000 -1963.6194 -1963.6194 -1527.4333 -935.91094 -818.17235 -2828.2167 -1963.6194 0 1724100 -1963.6231 -1963.6231 0.68066921 7.5095039 11.639036 -17.106532 -1963.6231 0 1724200 -1963.6231 -1963.6231 0.79182598 1.3804455 -5.9543653 6.9493977 -1963.6231 0 1724300 -1963.6231 -1963.6231 -46.228131 -34.95499 -126.4035 22.674097 -1963.6231 0 1724400 -1963.6231 -1963.6231 -1.3446954 -2.2524046 -1.0938321 -0.6878494 -1963.6231 0 1724500 -1963.6231 -1963.6231 -0.65120524 -1.1913236 0.23635464 -0.99864675 -1963.6231 0 1724600 -1963.6231 -1963.6231 -0.15670714 -0.41897485 -0.1385399 0.087393338 -1963.6231 0 1724700 -1963.6231 -1963.6231 0.065476121 -0.10975279 -0.79156315 1.0977443 -1963.6231 0 1724800 -1963.6231 -1963.6231 0.036341384 0.29227798 0.13397249 -0.31722632 -1963.6231 0 1724900 -1963.6231 -1963.6231 -0.33402993 -0.12101603 -0.29045465 -0.5906191 -1963.6231 0 1724904 -1963.6231 -1963.6231 -0.21314766 -0.39259013 -0.48858575 0.24173289 -1963.6231 0 Loop time of 1.83951 on 1 procs for 953 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 = -1963.52122504 -1963.62311857 -1963.62311857 Force two-norm initial, final = 18.9651 0.000627209 Force max component initial, final = 18.1094 0.000424985 Final line search alpha, max atom move = 1 0.000424985 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 76.52 Neigh | 0.19331 | 0.19331 | 0.19331 | 0.0 | 10.51 Comm | 0.068631 | 0.068631 | 0.068631 | 0.0 | 3.73 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.05 Other | | 0.1688 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1724904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724904 -1962.6951 -1962.6951 5609.4799 -1380.0881 514.21452 17694.313 -1962.6951 0 1725000 -1962.7681 -1962.7681 -1046.6812 -2096.9723 -349.16055 -693.91076 -1962.7681 0 1725100 -1962.7692 -1962.7692 4.3050845 5.6692962 2.9248329 4.3211244 -1962.7692 0 1725200 -1962.7692 -1962.7692 -15.858963 -25.552254 31.123288 -53.147922 -1962.7692 0 1725300 -1962.7692 -1962.7692 0.98061993 4.5737856 -14.803775 13.171849 -1962.7692 0 1725400 -1962.7692 -1962.7692 -0.43828112 -0.47532576 -0.087536739 -0.75198087 -1962.7692 0 1725500 -1962.7692 -1962.7692 -0.049978415 -0.045645054 0.097206282 -0.20149647 -1962.7692 0 1725600 -1962.7692 -1962.7692 -0.0016871582 0.00029148305 -0.00079461618 -0.0045583414 -1962.7692 0 1725700 -1962.7692 -1962.7692 -1.1089731e-06 -7.5757481e-06 5.2333783e-06 -9.8454938e-07 -1962.7692 0 1725800 -1962.7692 -1962.7692 8.4602581e-08 7.9738463e-08 1.4947731e-07 2.4591972e-08 -1962.7692 0 1725834 -1962.7692 -1962.7692 -8.9699825e-09 -2.9617435e-08 3.9836425e-08 -3.7128938e-08 -1962.7692 0 Loop time of 1.63955 on 1 procs for 930 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 = -1962.6950829 -1962.76917374 -1962.76917374 Force two-norm initial, final = 16.1184 6.70688e-11 Force max component initial, final = 15.3918 3.46647e-11 Final line search alpha, max atom move = 1 3.46647e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 75.24 Neigh | 0.18906 | 0.18906 | 0.18906 | 0.0 | 11.53 Comm | 0.063548 | 0.063548 | 0.063548 | 0.0 | 3.88 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.06 Other | | 0.1521 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1725834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725834 -1962.0244 -1962.0244 4526.5579 -1291.5059 459.61421 14411.565 -1962.0244 0 1725900 -1962.0732 -1962.0732 -363.36009 48.944835 -187.01051 -952.01458 -1962.0732 0 1726000 -1962.0743 -1962.0743 19.466097 20.8782 31.554974 5.9651174 -1962.0743 0 1726100 -1962.0743 -1962.0743 -3.0009938 6.0368438 19.836928 -34.876753 -1962.0743 0 1726200 -1962.0744 -1962.0744 -2.6271216 -0.096456454 -7.6319391 -0.15296918 -1962.0744 0 1726300 -1962.0744 -1962.0744 1.0007263 2.012949 0.1787413 0.81048847 -1962.0744 0 1726400 -1962.0744 -1962.0744 0.0021145762 -0.0022533491 0.0033785854 0.0052184922 -1962.0744 0 1726500 -1962.0744 -1962.0744 0.0002268297 0.00067266356 2.452747e-05 -1.6701923e-05 -1962.0744 0 1726600 -1962.0744 -1962.0744 2.2611579e-07 3.7245232e-08 4.7551927e-07 1.6558286e-07 -1962.0744 0 1726635 -1962.0744 -1962.0744 -4.0698964e-08 -6.2403642e-08 -4.3003055e-08 -1.6690195e-08 -1962.0744 0 Loop time of 1.51648 on 1 procs for 801 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 = -1962.02442293 -1962.07435147 -1962.07435147 Force two-norm initial, final = 13.1396 1.04873e-10 Force max component initial, final = 12.5411 5.4324e-11 Final line search alpha, max atom move = 1 5.4324e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 72.79 Neigh | 0.22271 | 0.22271 | 0.22271 | 0.0 | 14.69 Comm | 0.05782 | 0.05782 | 0.05782 | 0.0 | 3.81 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.06 Other | | 0.131 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1726635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726635 -1961.5039 -1961.5039 3579.2922 -958.80927 415.34217 11281.344 -1961.5039 0 1726700 -1961.5339 -1961.5339 -171.02524 -33.879452 -9.496593 -469.69968 -1961.5339 0 1726800 -1961.5346 -1961.5346 -9.1927539 -13.627168 -10.740666 -3.2104273 -1961.5346 0 1726900 -1961.5346 -1961.5346 -0.70307219 0.96125719 1.9149057 -4.9853795 -1961.5346 0 1727000 -1961.5346 -1961.5346 1.3655014 1.7047581 0.90569693 1.4860492 -1961.5346 0 1727100 -1961.5346 -1961.5346 -0.24450411 -0.80314653 -0.3699656 0.4395998 -1961.5346 0 1727200 -1961.5346 -1961.5346 -0.0038613718 -0.045189262 0.16638197 -0.13277682 -1961.5346 0 1727300 -1961.5346 -1961.5346 -0.013003814 -0.082537984 -0.06121273 0.10473927 -1961.5346 0 1727400 -1961.5346 -1961.5346 -0.002365636 -0.015346604 0.018184174 -0.0099344775 -1961.5346 0 1727500 -1961.5346 -1961.5346 -8.9129655e-05 -8.0152127e-05 -9.1034286e-05 -9.6202553e-05 -1961.5346 0 1727600 -1961.5346 -1961.5346 -1.6717621e-07 7.7007144e-07 1.4586981e-06 -2.7302981e-06 -1961.5346 0 1727622 -1961.5346 -1961.5346 1.2460852e-07 -7.1997753e-07 -1.1470525e-06 2.2408556e-06 -1961.5346 0 Loop time of 1.77517 on 1 procs for 987 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 = -1961.5038587 -1961.53461517 -1961.53461517 Force two-norm initial, final = 10.2761 2.31771e-09 Force max component initial, final = 9.82035 1.95066e-09 Final line search alpha, max atom move = 1 1.95066e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3385 | 1.3385 | 1.3385 | 0.0 | 75.40 Neigh | 0.18417 | 0.18417 | 0.18417 | 0.0 | 10.37 Comm | 0.090186 | 0.090186 | 0.090186 | 0.0 | 5.08 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.06 Other | | 0.161 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 168 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 : 1727622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727622 -1961.1291 -1961.1291 2502.5038 -841.87009 256.05903 8093.3225 -1961.1291 0 1727700 -1961.145 -1961.145 246.89526 450.29686 378.28448 -87.895556 -1961.145 0 1727800 -1961.1452 -1961.1452 0.14372806 -0.77826653 13.643313 -12.433862 -1961.1452 0 1727900 -1961.1452 -1961.1452 -4.205839 -9.3773797 7.2709305 -10.511068 -1961.1452 0 1728000 -1961.1452 -1961.1452 -1.620178 -3.9097936 5.4471133 -6.3978536 -1961.1452 0 1728100 -1961.1452 -1961.1452 -0.16185993 0.2582782 -0.46505255 -0.27880544 -1961.1452 0 1728200 -1961.1452 -1961.1452 -0.11863404 0.16881185 -0.8245846 0.29987064 -1961.1452 0 1728300 -1961.1452 -1961.1452 -0.043885672 -0.13289431 -0.19812992 0.19936721 -1961.1452 0 1728400 -1961.1452 -1961.1452 0.0033568007 0.0014343511 0.010082871 -0.0014468199 -1961.1452 0 1728500 -1961.1452 -1961.1452 -0.00015863586 0.00049239991 4.2932753e-05 -0.0010112402 -1961.1452 0 1728600 -1961.1452 -1961.1452 1.973734e-07 4.888197e-08 5.1418631e-07 2.9051909e-08 -1961.1452 0 1728642 -1961.1452 -1961.1452 1.0113143e-06 1.4331387e-06 -1.0645975e-06 2.6654017e-06 -1961.1452 0 Loop time of 2.10936 on 1 procs for 1020 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 = -1961.12912046 -1961.14522569 -1961.14522569 Force two-norm initial, final = 7.38268 2.83032e-09 Force max component initial, final = 7.04705 2.32083e-09 Final line search alpha, max atom move = 1 2.32083e-09 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5936 | 1.5936 | 1.5936 | 0.0 | 75.55 Neigh | 0.24472 | 0.24472 | 0.24472 | 0.0 | 11.60 Comm | 0.070299 | 0.070299 | 0.070299 | 0.0 | 3.33 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.05 Other | | 0.1993 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59904 ave 59904 max 59904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59904 Ave neighs/atom = 516.414 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 : 1728642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728642 -1960.8947 -1960.8947 1540.573 -572.95103 145.28869 5049.3813 -1960.8947 0 1728700 -1960.9009 -1960.9009 21.979207 352.47069 9.52319 -296.05625 -1960.9009 0 1728800 -1960.9011 -1960.9011 -11.994608 -24.208273 -1.236595 -10.538956 -1960.9011 0 1728900 -1960.9011 -1960.9011 -1.9306999 -0.89610004 -2.9648429 -1.9311566 -1960.9011 0 1729000 -1960.9011 -1960.9011 4.5605039 7.327656 -0.13670385 6.4905597 -1960.9011 0 1729100 -1960.9011 -1960.9011 0.0081054467 -0.087362002 0.095170827 0.016507515 -1960.9011 0 1729200 -1960.9011 -1960.9011 0.0059568761 0.0048231172 0.0081940425 0.0048534687 -1960.9011 0 1729300 -1960.9011 -1960.9011 0.00015989436 5.6738294e-05 0.0010027058 -0.000579761 -1960.9011 0 1729400 -1960.9011 -1960.9011 -7.61039e-08 1.8129714e-06 1.592978e-06 -3.6342611e-06 -1960.9011 0 1729500 -1960.9011 -1960.9011 7.2475478e-07 1.0174094e-06 8.6139303e-07 2.9546194e-07 -1960.9011 0 1729505 -1960.9011 -1960.9011 -2.1965702e-08 1.4202283e-07 -3.2808047e-08 -1.7511189e-07 -1960.9011 0 Loop time of 2.45817 on 1 procs for 863 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 = -1960.89474699 -1960.90109479 -1960.90109479 Force two-norm initial, final = 4.60831 2.29841e-10 Force max component initial, final = 4.39745 1.52503e-10 Final line search alpha, max atom move = 1 1.52503e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.988 | 1.988 | 1.988 | 0.0 | 80.87 Neigh | 0.17358 | 0.17358 | 0.17358 | 0.0 | 7.06 Comm | 0.081696 | 0.081696 | 0.081696 | 0.0 | 3.32 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.04 Other | | 0.2137 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59856 ave 59856 max 59856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59856 Ave neighs/atom = 516 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 : 1729505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729505 -1960.7989 -1960.7989 740.21165 -93.133104 175.06225 2138.7058 -1960.7989 0 1729600 -1960.8 -1960.8 -8.2494014 -76.705782 57.697024 -5.7394464 -1960.8 0 1729700 -1960.8 -1960.8 2.1736379 10.957127 1.5235922 -5.9598055 -1960.8 0 1729800 -1960.8 -1960.8 -1.277582 -1.7907967 0.44285136 -2.4848008 -1960.8 0 1729900 -1960.8 -1960.8 -1.1489788 -2.7222049 -1.4454749 0.72074324 -1960.8 0 1730000 -1960.8 -1960.8 0.03006768 0.056247691 0.067126829 -0.033171481 -1960.8 0 1730100 -1960.8 -1960.8 0.0024551022 0.0053243244 0.0042431663 -0.0022021842 -1960.8 0 1730200 -1960.8 -1960.8 -0.00033583942 -3.6069928e-05 -0.00050614737 -0.00046530095 -1960.8 0 1730300 -1960.8 -1960.8 -2.5011973e-08 1.0403861e-07 -2.8518668e-08 -1.5055586e-07 -1960.8 0 1730328 -1960.8 -1960.8 1.2784414e-07 -9.7875877e-08 1.4635846e-07 3.3504983e-07 -1960.8 0 Loop time of 1.42016 on 1 procs for 823 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 = -1960.7988571 -1960.79999142 -1960.79999142 Force two-norm initial, final = 1.94464 3.31405e-10 Force max component initial, final = 1.8628 2.91828e-10 Final line search alpha, max atom move = 1 2.91828e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0714 | 1.0714 | 1.0714 | 0.0 | 75.44 Neigh | 0.16162 | 0.16162 | 0.16162 | 0.0 | 11.38 Comm | 0.054156 | 0.054156 | 0.054156 | 0.0 | 3.81 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.132 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59888 ave 59888 max 59888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59888 Ave neighs/atom = 516.276 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 : 1730328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730328 -1960.8405 -1960.8405 -233.36241 111.25945 -27.682237 -783.66444 -1960.8405 0 1730400 -1960.8406 -1960.8406 -28.289422 -70.034001 -15.796936 0.96267177 -1960.8406 0 1730500 -1960.8406 -1960.8406 0.74722062 1.1498399 0.62378826 0.46803367 -1960.8406 0 1730600 -1960.8406 -1960.8406 -0.017496544 0.013951344 -0.059879803 -0.0065611736 -1960.8406 0 1730700 -1960.8406 -1960.8406 0.00035511839 0.0033277975 -0.035849213 0.03358677 -1960.8406 0 1730711 -1960.8406 -1960.8406 -0.0027558423 0.0077448546 -0.013394686 -0.0026176954 -1960.8406 0 Loop time of 0.6533 on 1 procs for 383 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 = -1960.84045568 -1960.84061747 -1960.84061747 Force two-norm initial, final = 0.718585 1.74182e-05 Force max component initial, final = 0.682604 1.16671e-05 Final line search alpha, max atom move = 1 1.16671e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48632 | 0.48632 | 0.48632 | 0.0 | 74.44 Neigh | 0.070353 | 0.070353 | 0.070353 | 0.0 | 10.77 Comm | 0.024405 | 0.024405 | 0.024405 | 0.0 | 3.74 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.06 Other | | 0.07173 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59864 ave 59864 max 59864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59864 Ave neighs/atom = 516.069 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 : 1730711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730711 -1961.0192 -1961.0192 -1073.1526 421.56913 -56.095092 -3584.9319 -1961.0192 0 1730800 -1961.0225 -1961.0225 -221.70837 -412.3735 -75.354519 -177.3971 -1961.0225 0 1730900 -1961.0226 -1961.0226 -3.0792202 -2.9528321 0.18851212 -6.4733406 -1961.0226 0 1731000 -1961.0226 -1961.0226 0.94031581 8.4877499 -2.908411 -2.7583915 -1961.0226 0 1731100 -1961.0226 -1961.0226 -0.28647998 -0.37410355 -0.22629804 -0.25903834 -1961.0226 0 1731200 -1961.0226 -1961.0226 0.0079997007 0.016504043 0.0048226783 0.0026723808 -1961.0226 0 1731300 -1961.0226 -1961.0226 0.00019164618 0.00021197329 0.00019023649 0.00017272877 -1961.0226 0 1731400 -1961.0226 -1961.0226 6.3962799e-05 3.810444e-05 8.9418413e-05 6.4365545e-05 -1961.0226 0 1731500 -1961.0226 -1961.0226 1.0413047e-06 1.6257333e-06 4.9157181e-07 1.006609e-06 -1961.0226 0 1731524 -1961.0226 -1961.0226 -2.5567781e-08 1.8146411e-07 -3.6977585e-08 -2.2118987e-07 -1961.0226 0 Loop time of 1.60987 on 1 procs for 813 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 = -1961.01918148 -1961.02258029 -1961.02258029 Force two-norm initial, final = 3.27297 2.57705e-10 Force max component initial, final = 3.12257 1.92662e-10 Final line search alpha, max atom move = 1 1.92662e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 75.40 Neigh | 0.17082 | 0.17082 | 0.17082 | 0.0 | 10.61 Comm | 0.05868 | 0.05868 | 0.05868 | 0.0 | 3.65 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.06 Other | | 0.1653 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1731524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731524 -1961.3378 -1961.3378 -1935.505 691.63058 -169.38822 -6328.7574 -1961.3378 0 1731600 -1961.3484 -1961.3484 9.5830639 117.44372 -41.402801 -47.29173 -1961.3484 0 1731700 -1961.3486 -1961.3486 -9.0719414 -18.682405 19.314895 -27.848314 -1961.3486 0 1731800 -1961.3486 -1961.3486 5.7319816 -11.189951 15.213836 13.17206 -1961.3486 0 1731900 -1961.3486 -1961.3486 -1.632868 -0.68282138 -2.1289719 -2.0868106 -1961.3486 0 1732000 -1961.3486 -1961.3486 -0.07286101 -0.1005981 0.02086523 -0.13885016 -1961.3486 0 1732083 -1961.3486 -1961.3486 0.0018536465 -8.7499825e-05 0.0028317141 0.0028167253 -1961.3486 0 Loop time of 1.40823 on 1 procs for 559 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 = -1961.3377989 -1961.3485607 -1961.3485607 Force two-norm initial, final = 5.77403 4.31346e-06 Force max component initial, final = 5.51201 2.46592e-06 Final line search alpha, max atom move = 1 2.46592e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0157 | 1.0157 | 1.0157 | 0.0 | 72.12 Neigh | 0.22172 | 0.22172 | 0.22172 | 0.0 | 15.74 Comm | 0.048277 | 0.048277 | 0.048277 | 0.0 | 3.43 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.05 Other | | 0.1218 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1732083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732083 -1961.7994 -1961.7994 -2859.1072 763.29806 -298.47612 -9042.1436 -1961.7994 0 1732100 -1961.8183 -1961.8183 -822.95771 -1478.0028 507.44485 -1498.3152 -1961.8183 0 1732200 -1961.8216 -1961.8216 -133.9663 -415.0505 175.90821 -162.75662 -1961.8216 0 1732300 -1961.8218 -1961.8218 -27.845948 -14.744592 -83.917242 15.123989 -1961.8218 0 1732400 -1961.8218 -1961.8218 2.1127019 -0.21093276 2.4070816 4.141957 -1961.8218 0 1732500 -1961.8218 -1961.8218 -0.58337905 -0.019828206 -0.45816941 -1.2721395 -1961.8218 0 1732600 -1961.8218 -1961.8218 -2.2016351 -2.7496389 2.0575991 -5.9128656 -1961.8218 0 1732700 -1961.8218 -1961.8218 0.093695363 0.12475369 0.071452325 0.084880077 -1961.8218 0 1732800 -1961.8218 -1961.8218 -0.00057127557 -0.00052047336 -0.0037298186 0.0025364653 -1961.8218 0 1732900 -1961.8218 -1961.8218 -1.124015e-07 2.4397859e-07 -7.2462438e-07 1.4344129e-07 -1961.8218 0 1733000 -1961.8218 -1961.8218 -2.0541286e-07 -1.999115e-07 -3.1475962e-07 -1.0156746e-07 -1961.8218 0 1733098 -1961.8218 -1961.8218 6.7027716e-09 -1.8466363e-08 -1.1423387e-08 4.9998065e-08 -1961.8218 0 Loop time of 2.33081 on 1 procs for 1015 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 = -1961.79944239 -1961.82178744 -1961.82178744 Force two-norm initial, final = 8.23239 5.75127e-11 Force max component initial, final = 7.87398 4.35387e-11 Final line search alpha, max atom move = 1 4.35387e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.714 | 1.714 | 1.714 | 0.0 | 73.54 Neigh | 0.33898 | 0.33898 | 0.33898 | 0.0 | 14.54 Comm | 0.078869 | 0.078869 | 0.078869 | 0.0 | 3.38 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.05 Other | | 0.1977 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 256 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 : 1733098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733098 -1962.4096 -1962.4096 -3702.0173 966.57357 -415.8131 -11656.812 -1962.4096 0 1733100 -1962.412 -1962.412 -1963.0504 -3019.7931 -2793.3604 -75.997598 -1962.412 0 1733200 -1962.4471 -1962.4471 264.24165 438.03919 94.964852 259.72092 -1962.4471 0 1733300 -1962.4475 -1962.4475 73.662047 65.681258 81.75098 73.553903 -1962.4475 0 1733400 -1962.4475 -1962.4475 -5.3257566 0.4686855 -4.7328136 -11.713142 -1962.4475 0 1733500 -1962.4475 -1962.4475 -2.598871 -3.739217 -1.9969406 -2.0604554 -1962.4475 0 1733600 -1962.4475 -1962.4475 -0.37969102 -0.12857041 -0.096636583 -0.91386608 -1962.4475 0 1733700 -1962.4475 -1962.4475 0.18998659 0.094871001 0.44817522 0.026913549 -1962.4475 0 1733800 -1962.4475 -1962.4475 0.0044329172 -0.36003561 0.046911777 0.32642259 -1962.4475 0 1733900 -1962.4475 -1962.4475 0.014228041 -0.063279453 0.31247208 -0.2065085 -1962.4475 0 1734000 -1962.4475 -1962.4475 0.00081356931 0.0023298501 -0.0040468828 0.0041577406 -1962.4475 0 1734100 -1962.4475 -1962.4475 0.00012274865 0.00024744873 -0.00080440782 0.00092520503 -1962.4475 0 1734173 -1962.4475 -1962.4475 3.0560515e-05 4.3895178e-05 3.1593321e-05 1.6193045e-05 -1962.4475 0 Loop time of 1.96947 on 1 procs for 1075 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 = -1962.40960817 -1962.44754454 -1962.44754454 Force two-norm initial, final = 10.6149 5.07283e-08 Force max component initial, final = 10.1485 3.82029e-08 Final line search alpha, max atom move = 1 3.82029e-08 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5108 | 1.5108 | 1.5108 | 0.0 | 76.71 Neigh | 0.18691 | 0.18691 | 0.18691 | 0.0 | 9.49 Comm | 0.080202 | 0.080202 | 0.080202 | 0.0 | 4.07 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.06 Other | | 0.1902 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 172 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 : 1734173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734173 -1963.1729 -1963.1729 -4512.6887 1083.3155 -446.93195 -14174.45 -1963.1729 0 1734200 -1963.2252 -1963.2252 -599.01926 -622.72684 291.07845 -1465.4094 -1963.2252 0 1734300 -1963.2302 -1963.2302 128.12936 -125.96527 736.62127 -226.26792 -1963.2302 0 1734400 -1963.2303 -1963.2303 -1.0212289 -3.6361805 2.8886265 -2.3161327 -1963.2303 0 1734500 -1963.2303 -1963.2303 -4.6334069 3.3127956 0.61579275 -17.828809 -1963.2303 0 1734600 -1963.2303 -1963.2303 1.0731186 1.0955336 0.50741515 1.6164072 -1963.2303 0 1734700 -1963.2303 -1963.2303 -0.79987762 -0.70823963 -2.2767274 0.58533414 -1963.2303 0 1734800 -1963.2303 -1963.2303 0.030081849 -0.11625528 0.15925714 0.047243683 -1963.2303 0 1734900 -1963.2303 -1963.2303 0.072895072 -0.02085856 0.08329087 0.15625291 -1963.2303 0 1735000 -1963.2303 -1963.2303 0.0031635899 0.0073844127 0.0037480422 -0.0016416852 -1963.2303 0 1735100 -1963.2303 -1963.2303 4.7015208e-05 0.00012551898 2.1434707e-06 1.3383168e-05 -1963.2303 0 1735200 -1963.2303 -1963.2303 -1.6696222e-07 -1.5081019e-07 -1.3828724e-07 -2.1178924e-07 -1963.2303 0 1735224 -1963.2303 -1963.2303 -1.7123021e-08 -1.3614865e-08 -7.0547492e-09 -3.0699448e-08 -1963.2303 0 Loop time of 2.52459 on 1 procs for 1051 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 = -1963.17290788 -1963.23026289 -1963.23026289 Force two-norm initial, final = 12.9036 4.00907e-11 Force max component initial, final = 12.3367 2.67192e-11 Final line search alpha, max atom move = 1 2.67192e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8624 | 1.8624 | 1.8624 | 0.0 | 73.77 Neigh | 0.3363 | 0.3363 | 0.3363 | 0.0 | 13.32 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 4.39 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.04 Other | | 0.2137 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 208 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 : 1735224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735224 -1964.093 -1964.093 -5296.7412 1112.5534 -511.45691 -16491.32 -1964.093 0 1735300 -1964.1707 -1964.1707 191.71198 252.79051 406.75718 -84.411759 -1964.1707 0 1735400 -1964.1729 -1964.1729 30.299658 -37.082593 17.817562 110.16401 -1964.1729 0 1735500 -1964.1729 -1964.1729 2.4688973 -2.9173852 6.4216919 3.9023852 -1964.1729 0 1735600 -1964.1729 -1964.1729 -1.4279073 -1.5081577 -1.1433295 -1.6322348 -1964.1729 0 1735700 -1964.1729 -1964.1729 0.17770876 0.14941594 -0.48758055 0.87129088 -1964.1729 0 1735800 -1964.1729 -1964.1729 -0.079525533 -0.080707215 -0.066500196 -0.091369187 -1964.1729 0 1735900 -1964.1729 -1964.1729 -0.00068337893 0.015437537 -0.027943565 0.010455891 -1964.1729 0 1736000 -1964.1729 -1964.1729 -7.7741944e-07 -1.1169828e-06 -4.4930499e-07 -7.6597055e-07 -1964.1729 0 1736100 -1964.1729 -1964.1729 1.9102922e-08 4.4607914e-08 2.1338575e-08 -8.6377233e-09 -1964.1729 0 1736149 -1964.1729 -1964.1729 3.1385205e-08 3.9800729e-08 2.1093488e-08 3.3261398e-08 -1964.1729 0 Loop time of 1.61657 on 1 procs for 925 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 = -1964.09295504 -1964.17294423 -1964.17294423 Force two-norm initial, final = 15.0131 5.41044e-11 Force max component initial, final = 14.3479 3.46109e-11 Final line search alpha, max atom move = 1 3.46109e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 73.45 Neigh | 0.22489 | 0.22489 | 0.22489 | 0.0 | 13.91 Comm | 0.065658 | 0.065658 | 0.065658 | 0.0 | 4.06 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.06 Other | | 0.1375 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 220 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 : 1736149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736149 -1965.1684 -1965.1684 -6023.1953 1065.2971 -545.50624 -18589.377 -1965.1684 0 1736200 -1965.2682 -1965.2682 549.02577 1409.4976 -815.33776 1052.9175 -1965.2682 0 1736300 -1965.2722 -1965.2722 -281.09841 -395.80968 -188.01977 -259.46577 -1965.2722 0 1736400 -1965.2724 -1965.2724 -38.90391 -42.215687 -19.622188 -54.873856 -1965.2724 0 1736500 -1965.2724 -1965.2724 4.327869 8.3177914 0.61836381 4.0474517 -1965.2724 0 1736600 -1965.2724 -1965.2724 -0.39193175 0.21540301 1.3602834 -2.7514816 -1965.2724 0 1736700 -1965.2724 -1965.2724 0.0034961186 -0.14544562 -0.014908935 0.17084291 -1965.2724 0 1736800 -1965.2724 -1965.2724 0.008083175 0.004173975 0.020855127 -0.00077957754 -1965.2724 0 1736900 -1965.2724 -1965.2724 2.4762212e-05 2.5812328e-05 0.0001611889 -0.0001127146 -1965.2724 0 1736959 -1965.2724 -1965.2724 -8.4918591e-08 -1.5357786e-07 -5.2552617e-08 -4.86253e-08 -1965.2724 0 Loop time of 2.16965 on 1 procs for 810 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 = -1965.16836815 -1965.2723881 -1965.2723881 Force two-norm initial, final = 16.921 1.71836e-10 Force max component initial, final = 16.1663 1.33484e-10 Final line search alpha, max atom move = 1 1.33484e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5706 | 1.5706 | 1.5706 | 0.0 | 72.39 Neigh | 0.29422 | 0.29422 | 0.29422 | 0.0 | 13.56 Comm | 0.080806 | 0.080806 | 0.080806 | 0.0 | 3.72 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.04 Other | | 0.2229 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 232 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 : 1736959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736959 -1966.3835 -1966.3835 -6680.4192 811.00577 -516.45791 -20335.806 -1966.3835 0 1737000 -1966.5014 -1966.5014 705.02531 -15.848579 850.06616 1280.8584 -1966.5014 0 1737100 -1966.5093 -1966.5093 195.08182 184.81023 182.18303 218.2522 -1966.5093 0 1737200 -1966.5096 -1966.5096 -21.350121 -108.44747 -31.357035 75.754145 -1966.5096 0 1737300 -1966.5097 -1966.5097 2.1378436 8.2469313 -3.9331322 2.0997319 -1966.5097 0 1737400 -1966.5097 -1966.5097 -3.52838 -13.508401 0.38020052 2.5430605 -1966.5097 0 1737500 -1966.5097 -1966.5097 1.2722257 0.098002608 2.8049674 0.91370724 -1966.5097 0 1737600 -1966.5097 -1966.5097 -0.0088269739 -0.11180852 -0.10504171 0.19036931 -1966.5097 0 1737638 -1966.5097 -1966.5097 0.0013339747 -0.021357928 0.038481469 -0.013121617 -1966.5097 0 Loop time of 1.47852 on 1 procs for 679 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 = -1966.38353328 -1966.50967434 -1966.50967434 Force two-norm initial, final = 18.4988 4.07977e-05 Force max component initial, final = 17.6765 3.34341e-05 Final line search alpha, max atom move = 1 3.34341e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 68.84 Neigh | 0.2669 | 0.2669 | 0.2669 | 0.0 | 18.05 Comm | 0.085414 | 0.085414 | 0.085414 | 0.0 | 5.78 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.05 Other | | 0.1075 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 256 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 : 1737638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737638 -1967.6981 -1967.6981 -7058.8013 432.9578 -406.2064 -21203.155 -1967.6981 0 1737700 -1967.8326 -1967.8326 946.05808 1977.4533 475.16919 385.55177 -1967.8326 0 1737800 -1967.8378 -1967.8378 -115.09784 -372.72012 298.11107 -270.68448 -1967.8378 0 1737900 -1967.8381 -1967.8381 -47.837883 -240.59023 -31.675503 128.75208 -1967.8381 0 1738000 -1967.8381 -1967.8381 -9.2266098 -18.024425 -7.9302864 -1.7251181 -1967.8381 0 1738100 -1967.8381 -1967.8381 -2.8736021 -3.4087191 -1.6679583 -3.544129 -1967.8381 0 1738200 -1967.8381 -1967.8381 -0.015647861 -0.30761751 -0.067375724 0.32804966 -1967.8381 0 1738300 -1967.8381 -1967.8381 0.00685893 -0.034813673 0.027199472 0.028190991 -1967.8381 0 1738400 -1967.8381 -1967.8381 -7.2739693e-06 0.00075653844 -0.00073568646 -4.2673888e-05 -1967.8381 0 1738481 -1967.8381 -1967.8381 -1.7008658e-07 -6.96107e-07 2.7870221e-07 -9.2854962e-08 -1967.8381 0 Loop time of 1.97379 on 1 procs for 843 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 = -1967.69807517 -1967.83812875 -1967.83812875 Force two-norm initial, final = 19.2884 6.91341e-10 Force max component initial, final = 18.421 6.04378e-10 Final line search alpha, max atom move = 1 6.04378e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3414 | 1.3414 | 1.3414 | 0.0 | 67.96 Neigh | 0.38622 | 0.38622 | 0.38622 | 0.0 | 19.57 Comm | 0.065522 | 0.065522 | 0.065522 | 0.0 | 3.32 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.05 Other | | 0.1796 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 285 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 : 1738481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738481 -1969.036 -1969.036 -7030.9827 -107.75317 -126.27016 -20858.925 -1969.036 0 1738500 -1969.1523 -1969.1523 -367.16171 -436.68094 -793.82939 129.02521 -1969.1523 0 1738600 -1969.1728 -1969.1728 -1774.7524 -2497.3951 -1352.2957 -1474.5665 -1969.1728 0 1738700 -1969.1732 -1969.1732 -15.766688 -25.734784 -12.560503 -9.0047765 -1969.1732 0 1738800 -1969.1732 -1969.1732 -2.4569185 -7.6801477 -0.73300304 1.0423952 -1969.1732 0 1738900 -1969.1732 -1969.1732 -2.162269 -3.4115602 1.308882 -4.3841289 -1969.1732 0 1739000 -1969.1732 -1969.1732 1.4116086 -0.23157923 1.6976415 2.7687634 -1969.1732 0 1739100 -1969.1732 -1969.1732 0.87963866 0.021508957 1.1427151 1.4746919 -1969.1732 0 1739200 -1969.1732 -1969.1732 0.76308904 0.69845376 1.0851068 0.50570658 -1969.1732 0 1739244 -1969.1732 -1969.1732 0.15847786 -0.099482982 0.32768987 0.24722668 -1969.1732 0 Loop time of 1.41562 on 1 procs for 763 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 = -1969.03596078 -1969.17322631 -1969.17322631 Force two-norm initial, final = 18.9798 0.000459367 Force max component initial, final = 18.1124 0.000284411 Final line search alpha, max atom move = 1 0.000284411 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 72.04 Neigh | 0.20946 | 0.20946 | 0.20946 | 0.0 | 14.80 Comm | 0.053786 | 0.053786 | 0.053786 | 0.0 | 3.80 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.1315 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1739244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739244 -1970.2699 -1970.2699 -6406.3645 -902.79278 314.25254 -18630.553 -1970.2699 0 1739300 -1970.3762 -1970.3762 -196.20683 86.784502 -260.98659 -414.4184 -1970.3762 0 1739400 -1970.3799 -1970.3799 -31.516834 -85.679225 -5.3199005 -3.5513763 -1970.3799 0 1739500 -1970.3799 -1970.3799 -4.46999 0.70096545 -10.298561 -3.812374 -1970.3799 0 1739600 -1970.3799 -1970.3799 -1.3926727 0.16154947 -2.8608138 -1.4787538 -1970.3799 0 1739700 -1970.3799 -1970.3799 3.8616718 8.3313456 2.7893384 0.46433146 -1970.3799 0 1739800 -1970.3799 -1970.3799 -0.088473907 -0.13229679 -0.20594833 0.072823402 -1970.3799 0 1739900 -1970.3799 -1970.3799 0.012322592 0.016518863 0.0089170195 0.011531893 -1970.3799 0 1740000 -1970.3799 -1970.3799 7.0713708e-07 6.1562749e-06 -2.8195481e-06 -1.2153156e-06 -1970.3799 0 1740100 -1970.3799 -1970.3799 -2.5431475e-08 8.1230733e-08 -1.2195568e-07 -3.5569476e-08 -1970.3799 0 1740132 -1970.3799 -1970.3799 2.8749028e-09 3.3520989e-08 -2.5919977e-10 -2.4637081e-08 -1970.3799 0 Loop time of 1.59411 on 1 procs for 888 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 = -1970.26993049 -1970.37993684 -1970.37993684 Force two-norm initial, final = 16.9834 4.40863e-11 Force max component initial, final = 16.1692 2.90766e-11 Final line search alpha, max atom move = 1 2.90766e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1422 | 1.1422 | 1.1422 | 0.0 | 71.65 Neigh | 0.2275 | 0.2275 | 0.2275 | 0.0 | 14.27 Comm | 0.060135 | 0.060135 | 0.060135 | 0.0 | 3.77 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.06 Other | | 0.1631 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 1740132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740132 -1971.2211 -1971.2211 -4780.7148 -1652.8576 1089.5931 -13778.88 -1971.2211 0 1740200 -1971.2789 -1971.2789 308.58949 -63.332128 616.6873 372.4133 -1971.2789 0 1740300 -1971.2814 -1971.2814 20.55695 -217.36544 374.82503 -95.788747 -1971.2814 0 1740400 -1971.2815 -1971.2815 -2.5886025 -11.093264 -2.1204225 5.4478793 -1971.2815 0 1740500 -1971.2815 -1971.2815 3.9505396 11.759999 8.5657349 -8.4741151 -1971.2815 0 1740600 -1971.2815 -1971.2815 -0.80611581 -0.43312058 -1.5688256 -0.41640129 -1971.2815 0 1740700 -1971.2815 -1971.2815 -1.1487529 -1.2388034 -0.46690762 -1.7405477 -1971.2815 0 1740800 -1971.2815 -1971.2815 -0.11790859 -0.061773215 -0.10590462 -0.18604793 -1971.2815 0 1740900 -1971.2815 -1971.2815 0.00778585 -0.0018790392 0.033609207 -0.0083726182 -1971.2815 0 1740905 -1971.2815 -1971.2815 -0.010850234 -0.01452604 -0.008942615 -0.0090820476 -1971.2815 0 Loop time of 1.65335 on 1 procs for 773 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 = -1971.22108715 -1971.28149615 -1971.28149615 Force two-norm initial, final = 12.6834 2.13733e-05 Force max component initial, final = 11.9532 1.25969e-05 Final line search alpha, max atom move = 1 1.25969e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 69.46 Neigh | 0.25681 | 0.25681 | 0.25681 | 0.0 | 15.53 Comm | 0.085758 | 0.085758 | 0.085758 | 0.0 | 5.19 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.05 Other | | 0.1614 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 234 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 : 1740905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740905 -1971.7058 -1971.7058 -2410.5772 -2432.8141 1925.5368 -6724.4544 -1971.7058 0 1741000 -1971.7198 -1971.7198 -18.133217 9.3461556 2.9373104 -66.683116 -1971.7198 0 1741100 -1971.72 -1971.72 -13.340623 14.782878 -24.855716 -29.949031 -1971.72 0 1741200 -1971.72 -1971.72 -0.91857278 -0.90988929 -2.0786565 0.23282743 -1971.72 0 1741300 -1971.72 -1971.72 -1.2692321 -3.402811 0.093835143 -0.49872046 -1971.72 0 1741400 -1971.72 -1971.72 -0.15147027 -0.33466066 -0.3338137 0.21406356 -1971.72 0 1741500 -1971.72 -1971.72 -0.12843189 0.19360566 -0.23431518 -0.34458616 -1971.72 0 1741600 -1971.72 -1971.72 -0.044417041 -0.051368512 -0.009081397 -0.072801215 -1971.72 0 1741700 -1971.72 -1971.72 -0.00052435584 -0.0026429779 -0.0017163198 0.0027862301 -1971.72 0 1741727 -1971.72 -1971.72 0.00079140857 0.00078895712 0.0007352504 0.0008500182 -1971.72 0 Loop time of 1.45913 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.70581181 -1971.71996151 -1971.71996151 Force two-norm initial, final = 6.70392 1.59441e-06 Force max component initial, final = 5.83166 7.37189e-07 Final line search alpha, max atom move = 1 7.37189e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1054 | 1.1054 | 1.1054 | 0.0 | 75.76 Neigh | 0.15167 | 0.15167 | 0.15167 | 0.0 | 10.39 Comm | 0.057293 | 0.057293 | 0.057293 | 0.0 | 3.93 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.1437 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 Neighbor list builds = 136 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 : 1741727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741727 -1971.6396 -1971.6396 298.48175 -3217.7609 2769.956 1343.2502 -1971.6396 0 1741800 -1971.6405 -1971.6405 -123.69683 -178.60761 -59.965634 -132.51726 -1971.6405 0 1741900 -1971.6406 -1971.6406 1.0493573 10.775896 0.13169126 -7.7595157 -1971.6406 0 1742000 -1971.6406 -1971.6406 -0.15277353 -0.20724404 -0.18391441 -0.067162135 -1971.6406 0 1742100 -1971.6406 -1971.6406 -0.12288524 0.036723441 -0.34782897 -0.057550202 -1971.6406 0 1742200 -1971.6406 -1971.6406 0.00062378905 -2.1725514e-05 0.0049223235 -0.0030292308 -1971.6406 0 1742300 -1971.6406 -1971.6406 -0.00057765313 -0.0013661019 -0.00034605599 -2.0801538e-05 -1971.6406 0 1742394 -1971.6406 -1971.6406 -6.0134446e-06 -1.3973502e-05 1.8264569e-05 -2.2331401e-05 -1971.6406 0 Loop time of 1.28037 on 1 procs for 667 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 = -1971.63962844 -1971.64055276 -1971.64055276 Force two-norm initial, final = 3.88231 3.09125e-08 Force max component initial, final = 2.79013 1.93632e-08 Final line search alpha, max atom move = 1 1.93632e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98047 | 0.98047 | 0.98047 | 0.0 | 76.58 Neigh | 0.11142 | 0.11142 | 0.11142 | 0.0 | 8.70 Comm | 0.047045 | 0.047045 | 0.047045 | 0.0 | 3.67 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.06 Other | | 0.1405 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 1742394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742394 -1971.1015 -1971.1015 2916.6171 -3454.4339 3433.6565 8770.6287 -1971.1015 0 1742400 -1971.1169 -1971.1169 872.35795 -945.86187 3283.3399 279.59586 -1971.1169 0 1742500 -1971.1237 -1971.1237 -97.791999 -123.23077 -74.334531 -95.810696 -1971.1237 0 1742600 -1971.1238 -1971.1238 4.1013573 -11.430006 -18.789879 42.523957 -1971.1238 0 1742700 -1971.1238 -1971.1238 9.0859959 6.991413 13.504371 6.7622042 -1971.1238 0 1742800 -1971.1238 -1971.1238 0.7679218 0.46363192 1.7901833 0.049950226 -1971.1238 0 1742900 -1971.1238 -1971.1238 0.12696019 0.11234357 -0.015084022 0.28362102 -1971.1238 0 1743000 -1971.1238 -1971.1238 0.43423979 0.41128745 0.19609592 0.69533601 -1971.1238 0 1743100 -1971.1238 -1971.1238 0.10006621 0.096025341 0.089872857 0.11430043 -1971.1238 0 1743128 -1971.1238 -1971.1238 0.0023349375 0.0065509147 -0.022971498 0.023425396 -1971.1238 0 Loop time of 1.43947 on 1 procs for 734 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 = -1971.10153854 -1971.123847 -1971.123847 Force two-norm initial, final = 9.05364 5.84065e-05 Force max component initial, final = 7.60519 2.03115e-05 Final line search alpha, max atom move = 1 2.03115e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 70.91 Neigh | 0.21084 | 0.21084 | 0.21084 | 0.0 | 14.65 Comm | 0.064035 | 0.064035 | 0.064035 | 0.0 | 4.45 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.1428 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 158 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 : 1743128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743128 -1970.2821 -1970.2821 4780.0292 -3360.7894 3691.0748 14009.802 -1970.2821 0 1743200 -1970.3335 -1970.3335 -1105.3805 -3171.3009 -189.91221 45.071634 -1970.3335 0 1743300 -1970.3343 -1970.3343 -61.870263 -67.870644 -108.07892 -9.6612201 -1970.3343 0 1743400 -1970.3344 -1970.3344 -3.7208762 15.315511 -19.259084 -7.2190558 -1970.3344 0 1743500 -1970.3344 -1970.3344 -0.22133075 -0.021426771 -0.093702118 -0.54886336 -1970.3344 0 1743600 -1970.3344 -1970.3344 0.020428854 0.018605779 0.01948701 0.023193772 -1970.3344 0 1743700 -1970.3344 -1970.3344 0.00012378742 -0.00041352275 0.0002596094 0.00052527561 -1970.3344 0 1743800 -1970.3344 -1970.3344 3.3537513e-05 -0.0001114126 9.3838055e-05 0.00011818709 -1970.3344 0 1743900 -1970.3344 -1970.3344 -6.964355e-07 1.4466487e-07 1.6047272e-06 -3.8386986e-06 -1970.3344 0 1743940 -1970.3344 -1970.3344 -2.0408174e-08 -1.0700733e-07 1.0555872e-07 -5.9775919e-08 -1970.3344 0 Loop time of 1.56977 on 1 procs for 812 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 = -1970.28208335 -1970.33437943 -1970.33437943 Force two-norm initial, final = 13.4793 1.92766e-10 Force max component initial, final = 12.1503 9.28467e-11 Final line search alpha, max atom move = 1 9.28467e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1053 | 1.1053 | 1.1053 | 0.0 | 70.41 Neigh | 0.24881 | 0.24881 | 0.24881 | 0.0 | 15.85 Comm | 0.065726 | 0.065726 | 0.065726 | 0.0 | 4.19 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.06 Other | | 0.1488 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 1743940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743940 -1971.0399 -1971.0399 -4097.7408 -790.00106 103.36667 -11606.588 -1971.0399 0 1744000 -1971.0801 -1971.0801 -479.11763 -244.12043 -334.46269 -858.76977 -1971.0801 0 1744100 -1971.0815 -1971.0815 -0.47318322 -4.4466087 3.5012409 -0.47418181 -1971.0815 0 1744200 -1971.0815 -1971.0815 -7.3406547 1.1466201 -5.168418 -18.000166 -1971.0815 0 1744300 -1971.0816 -1971.0816 -1.5604678 0.058932784 -1.5695946 -3.1707415 -1971.0816 0 1744400 -1971.0816 -1971.0816 0.25427301 0.6238371 0.53326136 -0.39427942 -1971.0816 0 1744500 -1971.0816 -1971.0816 0.046364564 -0.040101924 0.096824425 0.08237119 -1971.0816 0 1744503 -1971.0816 -1971.0816 0.0060265362 0.056600732 0.074912294 -0.11343342 -1971.0816 0 Loop time of 1.22365 on 1 procs for 563 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 = -1971.03987187 -1971.08155102 -1971.08155102 Force two-norm initial, final = 10.6026 0.000139426 Force max component initial, final = 10.0688 9.84096e-05 Final line search alpha, max atom move = 1 9.84096e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80703 | 0.80703 | 0.80703 | 0.0 | 65.95 Neigh | 0.24358 | 0.24358 | 0.24358 | 0.0 | 19.91 Comm | 0.05994 | 0.05994 | 0.05994 | 0.0 | 4.90 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.1123 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 Neighbor list builds = 212 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 : 1744503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744503 -1970.1884 -1970.1884 5109.1286 -3485.6784 4067.3231 14745.741 -1970.1884 0 1744600 -1970.246 -1970.246 -241.51937 -112.84852 -664.85357 53.143987 -1970.246 0 1744700 -1970.2463 -1970.2463 -60.529824 -114.8747 43.519942 -110.23471 -1970.2463 0 1744800 -1970.2463 -1970.2463 -19.750508 -22.612814 -28.607352 -8.0313589 -1970.2463 0 1744900 -1970.2463 -1970.2463 0.62862334 -0.11608694 -0.09996615 2.1019231 -1970.2463 0 1745000 -1970.2463 -1970.2463 -1.2979254 -0.38148477 -0.25697433 -3.255317 -1970.2463 0 1745100 -1970.2463 -1970.2463 -0.042960309 -0.053689911 -0.22263477 0.14744375 -1970.2463 0 1745200 -1970.2463 -1970.2463 0.019359411 -0.047815101 0.13224477 -0.026351432 -1970.2463 0 1745300 -1970.2463 -1970.2463 0.00011509733 0.00044471086 -0.00012208215 2.2663288e-05 -1970.2463 0 1745400 -1970.2463 -1970.2463 -7.6065618e-06 -4.8406426e-06 -1.0710882e-05 -7.2681611e-06 -1970.2463 0 1745500 -1970.2463 -1970.2463 4.7980687e-08 1.6568574e-08 8.06649e-08 4.6708588e-08 -1970.2463 0 1745528 -1970.2463 -1970.2463 -2.2126189e-08 4.1318095e-08 -2.5141366e-08 -8.2555298e-08 -1970.2463 0 Loop time of 1.85224 on 1 procs for 1025 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.18836255 -1970.24629143 -1970.24629143 Force two-norm initial, final = 14.2216 9.47865e-11 Force max component initial, final = 12.7886 7.15934e-11 Final line search alpha, max atom move = 1 7.15934e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4179 | 1.4179 | 1.4179 | 0.0 | 76.55 Neigh | 0.18851 | 0.18851 | 0.18851 | 0.0 | 10.18 Comm | 0.066231 | 0.066231 | 0.066231 | 0.0 | 3.58 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.06 Other | | 0.1783 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1745528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745528 -1969.3269 -1969.3269 5264.26 -3073.3818 3685.6255 15180.536 -1969.3269 0 1745600 -1969.3868 -1969.3868 -526.92616 -245.20204 -1100.1382 -235.43821 -1969.3868 0 1745700 -1969.3881 -1969.3881 -55.789351 32.677002 -66.239282 -133.80577 -1969.3881 0 1745800 -1969.3881 -1969.3881 -54.201985 -22.371006 -47.885091 -92.349859 -1969.3881 0 1745900 -1969.3881 -1969.3881 1.1727518 1.1199033 1.2359932 1.1623591 -1969.3881 0 1746000 -1969.3881 -1969.3881 -0.27537766 2.0339033 1.7873181 -4.6473544 -1969.3881 0 1746100 -1969.3881 -1969.3881 -0.077149465 -0.27593338 -0.64313364 0.68761862 -1969.3881 0 1746200 -1969.3881 -1969.3881 0.00013986627 0.0014396604 -0.0035686409 0.0025485793 -1969.3881 0 1746300 -1969.3881 -1969.3881 3.4631284e-06 2.8109891e-06 4.4272775e-06 3.1511186e-06 -1969.3881 0 1746386 -1969.3881 -1969.3881 -7.5711353e-07 -2.9289402e-07 2.1869834e-07 -2.1971449e-06 -1969.3881 0 Loop time of 1.51857 on 1 procs for 858 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 = -1969.32690056 -1969.38808511 -1969.38808511 Force two-norm initial, final = 14.4571 1.93836e-09 Force max component initial, final = 13.1696 1.90599e-09 Final line search alpha, max atom move = 1 1.90599e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0823 | 1.0823 | 1.0823 | 0.0 | 71.27 Neigh | 0.23964 | 0.23964 | 0.23964 | 0.0 | 15.78 Comm | 0.060777 | 0.060777 | 0.060777 | 0.0 | 4.00 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.06 Other | | 0.1348 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 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 : 1746386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746386 -1968.5455 -1968.5455 4787.6003 -2662.0392 3078.0952 13946.745 -1968.5455 0 1746400 -1968.588 -1968.588 307.28593 979.19465 -2922.3904 2865.0536 -1968.588 0 1746500 -1968.5974 -1968.5974 -266.21056 113.06209 -346.9392 -564.75456 -1968.5974 0 1746600 -1968.5975 -1968.5975 -57.693894 -23.214687 -99.209527 -50.657468 -1968.5975 0 1746700 -1968.5975 -1968.5975 -8.7953942 -12.480578 1.9485445 -15.854149 -1968.5975 0 1746800 -1968.5975 -1968.5975 -0.2780645 -0.023957848 -0.34509977 -0.46513589 -1968.5975 0 1746900 -1968.5975 -1968.5975 -0.011694425 -0.012747599 -0.0486845 0.026348825 -1968.5975 0 1747000 -1968.5975 -1968.5975 0.0031431623 0.00037972371 0.010970211 -0.0019204475 -1968.5975 0 1747100 -1968.5975 -1968.5975 1.1169439e-05 -2.7674381e-05 -5.0170672e-05 0.00011135337 -1968.5975 0 1747200 -1968.5975 -1968.5975 -2.9517353e-07 -7.0080981e-08 -3.5587669e-07 -4.5956294e-07 -1968.5975 0 1747293 -1968.5975 -1968.5975 9.1976148e-09 7.7417058e-08 -1.1184614e-08 -3.86396e-08 -1968.5975 0 Loop time of 1.52026 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.54553341 -1968.59750262 -1968.59750262 Force two-norm initial, final = 13.2062 7.89386e-11 Force max component initial, final = 12.1031 6.72092e-11 Final line search alpha, max atom move = 1 6.72092e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1342 | 1.1342 | 1.1342 | 0.0 | 74.60 Neigh | 0.18895 | 0.18895 | 0.18895 | 0.0 | 12.43 Comm | 0.058985 | 0.058985 | 0.058985 | 0.0 | 3.88 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.06 Other | | 0.137 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 179 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 : 1747293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747293 -1967.8878 -1967.8878 4113.6782 -2173.7668 2471.1146 12043.687 -1967.8878 0 1747300 -1967.9136 -1967.9136 303.41682 432.40528 -724.79748 1202.6427 -1967.9136 0 1747400 -1967.9254 -1967.9254 63.28525 388.83923 -41.494904 -157.48857 -1967.9254 0 1747500 -1967.9257 -1967.9257 -73.55798 -106.22277 -11.646978 -102.80419 -1967.9257 0 1747600 -1967.9258 -1967.9258 -10.932437 0.86105572 -15.827849 -17.830519 -1967.9258 0 1747700 -1967.9258 -1967.9258 -0.55325422 -2.1644664 -5.0921311 5.5968348 -1967.9258 0 1747798 -1967.9258 -1967.9258 -0.086764414 -0.069650123 -0.16739026 -0.02325286 -1967.9258 0 Loop time of 1.11415 on 1 procs for 505 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 = -1967.88781935 -1967.92575746 -1967.92575746 Force two-norm initial, final = 11.3377 0.000216023 Force max component initial, final = 10.4547 0.000145338 Final line search alpha, max atom move = 1 0.000145338 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77711 | 0.77711 | 0.77711 | 0.0 | 69.75 Neigh | 0.19079 | 0.19079 | 0.19079 | 0.0 | 17.12 Comm | 0.048937 | 0.048937 | 0.048937 | 0.0 | 4.39 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.04 Other | | 0.09667 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 1747798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747798 -1967.3771 -1967.3771 3308.9447 -1574.8492 1938.3607 9563.3225 -1967.3771 0 1747800 -1967.3788 -1967.3788 299.94811 1727.7518 945.86604 -1773.7735 -1967.3788 0 1747900 -1967.4006 -1967.4006 -183.90119 -138.09289 -373.64404 -39.966656 -1967.4006 0 1748000 -1967.4007 -1967.4007 -4.0722332 38.370867 -49.482998 -1.1045696 -1967.4007 0 1748100 -1967.4007 -1967.4007 -3.4217183 -5.3628229 -0.84890226 -4.0534297 -1967.4007 0 1748200 -1967.4007 -1967.4007 0.73878626 -1.5866889 0.52728437 3.2757633 -1967.4007 0 1748300 -1967.4007 -1967.4007 0.38151276 0.36382208 0.3232444 0.45747181 -1967.4007 0 1748400 -1967.4007 -1967.4007 0.22830501 0.64887083 -0.1282592 0.1643034 -1967.4007 0 1748500 -1967.4007 -1967.4007 -0.12177274 -0.13194859 -0.098980443 -0.13438919 -1967.4007 0 1748600 -1967.4007 -1967.4007 -0.0071038041 -0.0074375365 -0.0055629422 -0.0083109337 -1967.4007 0 1748700 -1967.4007 -1967.4007 6.8081821e-07 1.3460125e-07 1.5073197e-06 4.0053366e-07 -1967.4007 0 1748784 -1967.4007 -1967.4007 -3.9153781e-08 1.103044e-07 1.2743114e-08 -2.4050885e-07 -1967.4007 0 Loop time of 2.64911 on 1 procs for 986 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 = -1967.37711912 -1967.40072395 -1967.40072395 Force two-norm initial, final = 8.9651 3.37231e-10 Force max component initial, final = 8.30372 2.08827e-10 Final line search alpha, max atom move = 1 2.08827e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8101 | 1.8101 | 1.8101 | 0.0 | 68.33 Neigh | 0.45296 | 0.45296 | 0.45296 | 0.0 | 17.10 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 3.89 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.05 Other | | 0.2815 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1748784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748784 -1967.0236 -1967.0236 2236.9575 -1181.875 1308.847 6583.9006 -1967.0236 0 1748800 -1967.0332 -1967.0332 -702.666 -827.54545 -70.06604 -1210.3865 -1967.0332 0 1748900 -1967.035 -1967.035 -19.964159 -35.767449 0.7070613 -24.832091 -1967.035 0 1749000 -1967.035 -1967.035 7.5925727 12.02659 7.8039933 2.9471345 -1967.035 0 1749100 -1967.035 -1967.035 -3.0632026 -3.8766296 3.6663252 -8.9793034 -1967.035 0 1749200 -1967.035 -1967.035 -0.062719851 -0.0040719176 -0.45397357 0.26988593 -1967.035 0 1749211 -1967.035 -1967.035 0.019657529 0.31205493 -0.9818492 0.72876686 -1967.035 0 Loop time of 1.54884 on 1 procs for 427 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 = -1967.02360731 -1967.03503668 -1967.03503668 Force two-norm initial, final = 6.1838 0.00113982 Force max component initial, final = 5.71793 0.000852818 Final line search alpha, max atom move = 1 0.000852818 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0971 | 1.0971 | 1.0971 | 0.0 | 70.84 Neigh | 0.26411 | 0.26411 | 0.26411 | 0.0 | 17.05 Comm | 0.06769 | 0.06769 | 0.06769 | 0.0 | 4.37 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.03 Other | | 0.1192 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 1749211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749211 -1966.8315 -1966.8315 1248.3774 -565.86921 689.69547 3621.3058 -1966.8315 0 1749300 -1966.8349 -1966.8349 106.22493 121.61775 151.24458 45.812465 -1966.8349 0 1749400 -1966.8349 -1966.8349 -5.7151641 -13.346874 -7.840939 4.0423209 -1966.8349 0 1749500 -1966.835 -1966.835 1.0770494 1.5687795 1.127161 0.5352076 -1966.835 0 1749600 -1966.835 -1966.835 0.11184901 -0.018307343 0.060289954 0.29356441 -1966.835 0 1749700 -1966.835 -1966.835 -0.057462417 0.042476945 -0.20103573 -0.013828466 -1966.835 0 1749755 -1966.835 -1966.835 0.058583606 0.089519018 0.19365039 -0.10741859 -1966.835 0 Loop time of 1.44782 on 1 procs for 544 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 = -1966.83146523 -1966.83495033 -1966.83495033 Force two-norm initial, final = 3.38349 0.000225962 Force max component initial, final = 3.14546 0.000168217 Final line search alpha, max atom move = 1 0.000168217 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 70.61 Neigh | 0.21084 | 0.21084 | 0.21084 | 0.0 | 14.56 Comm | 0.080891 | 0.080891 | 0.080891 | 0.0 | 5.59 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.04 Other | | 0.1331 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 138 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 : 1749755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749755 -1966.8012 -1966.8012 211.68708 -103.12815 118.80981 619.37959 -1966.8012 0 1749800 -1966.8013 -1966.8013 93.212626 101.078 56.176735 122.38314 -1966.8013 0 1749900 -1966.8013 -1966.8013 -0.25617846 -0.87200816 0.048630488 0.054842298 -1966.8013 0 1750000 -1966.8013 -1966.8013 -0.20995952 -0.18400564 0.54108447 -0.98695739 -1966.8013 0 1750100 -1966.8013 -1966.8013 0.19524095 0.40165279 -0.10037954 0.28444959 -1966.8013 0 1750200 -1966.8013 -1966.8013 0.00086203006 0.017794089 0.03061344 -0.045821438 -1966.8013 0 1750300 -1966.8013 -1966.8013 -0.0078517533 -0.078331104 -0.0071481634 0.061924008 -1966.8013 0 1750400 -1966.8013 -1966.8013 0.0014132271 0.00084633812 0.00033044826 0.0030628949 -1966.8013 0 1750500 -1966.8013 -1966.8013 -0.00065218853 0.0059790621 -0.0072139353 -0.00072169242 -1966.8013 0 1750600 -1966.8013 -1966.8013 1.0114385e-07 7.391752e-07 -4.3952566e-07 3.7820168e-09 -1966.8013 0 1750610 -1966.8013 -1966.8013 1.628358e-08 1.5684912e-09 -6.3311296e-09 5.3613378e-08 -1966.8013 0 Loop time of 1.47317 on 1 procs for 855 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 = -1966.8012008 -1966.80130699 -1966.80130699 Force two-norm initial, final = 0.580546 7.76167e-11 Force max component initial, final = 0.538036 4.65723e-11 Final line search alpha, max atom move = 1 4.65723e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2038 | 1.2038 | 1.2038 | 0.0 | 81.71 Neigh | 0.07966 | 0.07966 | 0.07966 | 0.0 | 5.41 Comm | 0.048606 | 0.048606 | 0.048606 | 0.0 | 3.30 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.06 Other | | 0.14 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 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 : 1750610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750610 -1966.9329 -1966.9329 -821.08502 362.87336 -452.79119 -2373.3372 -1966.9329 0 1750700 -1966.9344 -1966.9344 -14.795966 -32.341566 -15.166285 3.1199548 -1966.9344 0 1750800 -1966.9344 -1966.9344 -20.678702 -25.612392 -57.641763 21.218049 -1966.9344 0 1750900 -1966.9344 -1966.9344 -2.0978052 -5.4836454 0.57682467 -1.3865949 -1966.9344 0 1751000 -1966.9344 -1966.9344 0.040160224 0.33222937 -0.091561556 -0.12018714 -1966.9344 0 1751100 -1966.9344 -1966.9344 0.017981685 0.013878255 0.016343193 0.023723607 -1966.9344 0 1751200 -1966.9344 -1966.9344 0.0006099852 0.0039208766 -0.0053501261 0.0032592051 -1966.9344 0 1751240 -1966.9344 -1966.9344 0.00046417901 -0.0012104852 0.0032869833 -0.00068396101 -1966.9344 0 Loop time of 2.04265 on 1 procs for 630 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 = -1966.93293848 -1966.93441507 -1966.93441507 Force two-norm initial, final = 2.21054 3.29428e-06 Force max component initial, final = 2.06168 2.8552e-06 Final line search alpha, max atom move = 1 2.8552e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6063 | 1.6063 | 1.6063 | 0.0 | 78.64 Neigh | 0.20692 | 0.20692 | 0.20692 | 0.0 | 10.13 Comm | 0.073077 | 0.073077 | 0.073077 | 0.0 | 3.58 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.04 Other | | 0.1555 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1751240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751240 -1967.2263 -1967.2263 -1634.859 996.20646 -901.80074 -4998.9828 -1967.2263 0 1751300 -1967.2333 -1967.2333 -436.72699 -327.03994 -215.80865 -767.33238 -1967.2333 0 1751400 -1967.2335 -1967.2335 -1.8055688 0.069259254 -3.4278079 -2.0581577 -1967.2335 0 1751500 -1967.2335 -1967.2335 3.9968998 6.107706 6.9679736 -1.0849801 -1967.2335 0 1751600 -1967.2335 -1967.2335 -0.17266515 -0.31232224 0.014245847 -0.21991907 -1967.2335 0 1751700 -1967.2335 -1967.2335 0.0095397026 -0.025792661 -0.054689887 0.10910166 -1967.2335 0 1751800 -1967.2335 -1967.2335 0.028973403 0.03205823 0.023370587 0.031491393 -1967.2335 0 1751900 -1967.2335 -1967.2335 0.019116336 0.0069113559 0.0086683044 0.041769347 -1967.2335 0 1752000 -1967.2335 -1967.2335 0.00057741734 0.00048370349 -0.00059098479 0.0018395333 -1967.2335 0 1752100 -1967.2335 -1967.2335 5.824531e-05 4.4264794e-05 5.5368662e-05 7.5102474e-05 -1967.2335 0 1752200 -1967.2335 -1967.2335 -2.4434282e-06 -3.0645656e-06 -2.3568645e-06 -1.9088546e-06 -1967.2335 0 1752278 -1967.2335 -1967.2335 5.7948393e-08 -2.6280472e-08 1.62026e-07 3.8099651e-08 -1967.2335 0 Loop time of 2.54842 on 1 procs for 1038 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 = -1967.22634598 -1967.23350882 -1967.23350882 Force two-norm initial, final = 4.70036 1.55964e-10 Force max component initial, final = 4.34229 1.40727e-10 Final line search alpha, max atom move = 1 1.40727e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9352 | 1.9352 | 1.9352 | 0.0 | 75.94 Neigh | 0.23338 | 0.23338 | 0.23338 | 0.0 | 9.16 Comm | 0.092726 | 0.092726 | 0.092726 | 0.0 | 3.64 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.05 Other | | 0.2857 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 132 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 : 1752278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752278 -1967.6789 -1967.6789 -2651.7996 1241.6778 -1460.6918 -7736.3848 -1967.6789 0 1752300 -1967.6942 -1967.6942 373.43766 731.65503 250.98667 137.67127 -1967.6942 0 1752400 -1967.6959 -1967.6959 47.558471 16.215543 103.11896 23.340908 -1967.6959 0 1752500 -1967.696 -1967.696 7.9484513 21.188211 0.68902888 1.968114 -1967.696 0 1752600 -1967.696 -1967.696 1.4314274 -1.6192721 2.1847468 3.7288077 -1967.696 0 1752700 -1967.696 -1967.696 0.014914959 -0.20760967 -0.26885042 0.52120497 -1967.696 0 1752800 -1967.696 -1967.696 -0.13418214 -0.27485176 0.34274543 -0.47044009 -1967.696 0 1752900 -1967.696 -1967.696 0.43109398 0.75058998 1.5083675 -0.96567557 -1967.696 0 1753000 -1967.696 -1967.696 -0.16432763 0.6476964 -0.85975452 -0.28092478 -1967.696 0 1753100 -1967.696 -1967.696 0.11424661 -0.115685 0.12924533 0.32917949 -1967.696 0 1753200 -1967.696 -1967.696 0.033685045 0.10936844 0.085448934 -0.093762239 -1967.696 0 1753300 -1967.696 -1967.696 0.039587742 0.033927273 -0.031791772 0.11662772 -1967.696 0 1753400 -1967.696 -1967.696 0.01029967 0.019933737 0.012225792 -0.0012605205 -1967.696 0 1753500 -1967.696 -1967.696 0.0042676874 0.00020808696 0.0066958404 0.0058991348 -1967.696 0 1753600 -1967.696 -1967.696 -2.2066751e-06 -4.176959e-06 1.1220913e-05 -1.366398e-05 -1967.696 0 1753700 -1967.696 -1967.696 -1.4937871e-06 -1.514764e-06 -1.150203e-06 -1.8163942e-06 -1967.696 0 1753800 -1967.696 -1967.696 1.1978849e-08 4.1613255e-09 -9.4178924e-09 4.1193114e-08 -1967.696 0 1753814 -1967.696 -1967.696 -4.5637655e-08 -2.4988033e-07 -7.6231669e-08 1.8919904e-07 -1967.696 0 Loop time of 3.16207 on 1 procs for 1536 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 = -1967.67888142 -1967.6959718 -1967.6959718 Force two-norm initial, final = 7.23147 2.98911e-10 Force max component initial, final = 6.71932 2.16983e-10 Final line search alpha, max atom move = 1 2.16983e-10 Iterations, force evaluations = 1536 3072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5081 | 2.5081 | 2.5081 | 0.0 | 79.32 Neigh | 0.23251 | 0.23251 | 0.23251 | 0.0 | 7.35 Comm | 0.13722 | 0.13722 | 0.13722 | 0.0 | 4.34 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.01 Modify | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 0.05 Other | | 0.2821 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 1753814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753814 -1968.2812 -1968.2812 -3394.9166 1743.4906 -2010.8319 -9917.4085 -1968.2812 0 1753900 -1968.3107 -1968.3107 -46.70138 -40.952288 -47.739931 -51.411921 -1968.3107 0 1754000 -1968.3109 -1968.3109 -2.6513443 -7.9725886 -1.8327206 1.8512763 -1968.3109 0 1754100 -1968.3109 -1968.3109 1.9092664 8.7727039 -1.6605419 -1.3843628 -1968.3109 0 1754200 -1968.3109 -1968.3109 -0.53356977 -1.1339998 -1.7620905 1.295381 -1968.3109 0 1754300 -1968.3109 -1968.3109 0.13359952 -0.13797449 0.21552378 0.32324928 -1968.3109 0 1754400 -1968.3109 -1968.3109 0.0034957844 0.0035797919 0.0037281428 0.0031794185 -1968.3109 0 1754500 -1968.3109 -1968.3109 0.0015050973 0.0035400937 0.00099315355 -1.7955309e-05 -1968.3109 0 1754600 -1968.3109 -1968.3109 -5.5072225e-07 -1.6034259e-07 -1.399891e-06 -9.1933154e-08 -1968.3109 0 1754619 -1968.3109 -1968.3109 1.4199564e-07 -6.1553786e-08 2.4157356e-07 2.4596715e-07 -1968.3109 0 Loop time of 1.36406 on 1 procs for 805 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 = -1968.28118542 -1968.31087293 -1968.31087293 Force two-norm initial, final = 9.32862 3.09421e-10 Force max component initial, final = 8.61204 2.13597e-10 Final line search alpha, max atom move = 1 2.13597e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99972 | 0.99972 | 0.99972 | 0.0 | 73.29 Neigh | 0.193 | 0.193 | 0.193 | 0.0 | 14.15 Comm | 0.052589 | 0.052589 | 0.052589 | 0.0 | 3.86 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1178 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 180 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 : 1754619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754619 -1969.0152 -1969.0152 -4088.0347 2126.8046 -2532.3327 -11858.576 -1969.0152 0 1754700 -1969.0575 -1969.0575 -117.96887 345.09325 -439.17906 -259.82081 -1969.0575 0 1754800 -1969.0582 -1969.0582 -16.49427 -7.9255268 -45.323679 3.7663961 -1969.0582 0 1754900 -1969.0583 -1969.0583 -28.728728 -54.271383 26.199691 -58.114491 -1969.0583 0 1755000 -1969.0583 -1969.0583 1.7905008 1.6213066 5.1097341 -1.3595385 -1969.0583 0 1755100 -1969.0583 -1969.0583 1.0998758 7.531093 5.8392345 -10.0707 -1969.0583 0 1755200 -1969.0583 -1969.0583 0.074093131 0.072895705 0.010038552 0.13934514 -1969.0583 0 1755300 -1969.0583 -1969.0583 0.00021153389 0.0022955002 -0.00016727644 -0.0014936221 -1969.0583 0 1755400 -1969.0583 -1969.0583 6.5342452e-05 0.00013800495 7.2090817e-06 5.0813322e-05 -1969.0583 0 1755489 -1969.0583 -1969.0583 3.6038054e-08 6.5137648e-08 -3.5560188e-08 7.8536701e-08 -1969.0583 0 Loop time of 1.60457 on 1 procs for 870 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.01516224 -1969.05826653 -1969.05826653 Force two-norm initial, final = 11.1832 1.00438e-10 Force max component initial, final = 10.2952 6.81853e-11 Final line search alpha, max atom move = 1 6.81853e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 71.25 Neigh | 0.26294 | 0.26294 | 0.26294 | 0.0 | 16.39 Comm | 0.062485 | 0.062485 | 0.062485 | 0.0 | 3.89 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.05 Other | | 0.1348 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 246 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 : 1755489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755489 -1969.8458 -1969.8458 -4640.2519 2492.482 -3045.3508 -13367.887 -1969.8458 0 1755500 -1969.8897 -1969.8897 -3691.7404 -2698.2805 -3715.6609 -4661.2798 -1969.8897 0 1755600 -1969.8995 -1969.8995 4.2299922 123.7855 -23.111138 -87.984384 -1969.8995 0 1755700 -1969.8997 -1969.8997 -22.151184 -39.660838 -40.358003 13.565289 -1969.8997 0 1755800 -1969.8997 -1969.8997 -2.8253406 -1.7910816 -0.077243546 -6.6076965 -1969.8997 0 1755900 -1969.8997 -1969.8997 6.5067718 6.5762431 24.374466 -11.430394 -1969.8997 0 1756000 -1969.8997 -1969.8997 0.49201676 1.5979437 0.81207616 -0.93396957 -1969.8997 0 1756100 -1969.8997 -1969.8997 -0.019057376 -0.007157666 -0.022742295 -0.027272168 -1969.8997 0 1756200 -1969.8997 -1969.8997 -1.6047294e-05 3.7052162e-06 -3.3762415e-05 -1.8084683e-05 -1969.8997 0 1756300 -1969.8997 -1969.8997 1.0726469e-07 -4.082386e-07 5.1324256e-07 2.1679011e-07 -1969.8997 0 1756325 -1969.8997 -1969.8997 2.4877003e-08 1.7686968e-08 -4.8982545e-08 1.0592659e-07 -1969.8997 0 Loop time of 2.48257 on 1 procs for 836 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 = -1969.84575704 -1969.8997383 -1969.8997383 Force two-norm initial, final = 12.6383 1.25674e-10 Force max component initial, final = 11.6022 9.19401e-11 Final line search alpha, max atom move = 1 9.19401e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8572 | 1.8572 | 1.8572 | 0.0 | 74.81 Neigh | 0.27275 | 0.27275 | 0.27275 | 0.0 | 10.99 Comm | 0.093593 | 0.093593 | 0.093593 | 0.0 | 3.77 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.04 Other | | 0.2578 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1756325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756325 -1970.706 -1970.706 -4621.5456 2993.981 -3422.8707 -13435.747 -1970.706 0 1756400 -1970.7607 -1970.7607 241.03427 -339.7563 850.58687 212.27224 -1970.7607 0 1756500 -1970.7619 -1970.7619 -34.358692 -60.509367 -29.211778 -13.354929 -1970.7619 0 1756600 -1970.7619 -1970.7619 45.136946 34.586896 39.722827 61.101115 -1970.7619 0 1756700 -1970.762 -1970.762 0.96344136 3.1060528 2.5876559 -2.8033846 -1970.762 0 1756800 -1970.762 -1970.762 -3.2448262 -8.8880749 -1.3633611 0.51695755 -1970.762 0 1756900 -1970.762 -1970.762 -0.067535509 -0.085786255 -0.68936117 0.5725409 -1970.762 0 1757000 -1970.762 -1970.762 0.24910772 0.17490378 0.074140463 0.49827892 -1970.762 0 1757100 -1970.762 -1970.762 -0.027951814 -0.033479094 -0.013965014 -0.036411333 -1970.762 0 1757200 -1970.762 -1970.762 -5.852872e-05 0.00013577856 -0.00074011816 0.00042875343 -1970.762 0 1757300 -1970.762 -1970.762 -1.0050822e-05 -1.5551245e-06 -1.0261445e-05 -1.8335897e-05 -1970.762 0 1757341 -1970.762 -1970.762 3.6149684e-07 -8.5603084e-07 1.8361098e-06 1.0441159e-07 -1970.762 0 Loop time of 2.10878 on 1 procs for 1016 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 = -1970.70602228 -1970.76195308 -1970.76195308 Force two-norm initial, final = 12.8621 4.54471e-09 Force max component initial, final = 11.6575 1.59276e-09 Final line search alpha, max atom move = 1 1.59276e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5775 | 1.5775 | 1.5775 | 0.0 | 74.80 Neigh | 0.2509 | 0.2509 | 0.2509 | 0.0 | 11.90 Comm | 0.077742 | 0.077742 | 0.077742 | 0.0 | 3.69 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.06 Other | | 0.2012 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1757341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757341 -1971.4829 -1971.4829 -4168.3381 3276.8545 -3711.318 -12070.551 -1971.4829 0 1757400 -1971.5267 -1971.5267 -122.56828 274.57039 -296.46252 -345.81271 -1971.5267 0 1757500 -1971.5276 -1971.5276 4.7913365 11.821272 16.818652 -14.265915 -1971.5276 0 1757600 -1971.5276 -1971.5276 1.7628293 30.696923 -14.998461 -10.409974 -1971.5276 0 1757700 -1971.5276 -1971.5276 0.19340839 0.14190717 -1.1021154 1.5404334 -1971.5276 0 1757800 -1971.5276 -1971.5276 0.89952854 -0.39213104 3.6934503 -0.60273361 -1971.5276 0 1757900 -1971.5276 -1971.5276 0.69548416 0.7566821 -0.055717062 1.3854875 -1971.5276 0 1757946 -1971.5276 -1971.5276 0.06279171 -0.047656681 0.13795201 0.098079805 -1971.5276 0 Loop time of 1.92368 on 1 procs for 605 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 = -1971.4828838 -1971.52761465 -1971.52761465 Force two-norm initial, final = 11.7994 0.000165704 Force max component initial, final = 10.4698 0.00011964 Final line search alpha, max atom move = 1 0.00011964 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.374 | 1.374 | 1.374 | 0.0 | 71.42 Neigh | 0.33882 | 0.33882 | 0.33882 | 0.0 | 17.61 Comm | 0.056635 | 0.056635 | 0.056635 | 0.0 | 2.94 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.04 Other | | 0.1533 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 218 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 : 1757946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757946 -1972.015 -1972.015 -2737.5076 3531.9866 -3728.2077 -8016.3016 -1972.015 0 1758000 -1972.0345 -1972.0345 -61.587135 -563.07082 441.21987 -62.910457 -1972.0345 0 1758100 -1972.0354 -1972.0354 33.615645 17.320953 90.192603 -6.6666194 -1972.0354 0 1758200 -1972.0354 -1972.0354 -14.559213 -27.061917 -6.3770771 -10.238645 -1972.0354 0 1758300 -1972.0354 -1972.0354 -6.9949025 -42.58388 -0.18083581 21.780008 -1972.0354 0 1758400 -1972.0354 -1972.0354 -0.28270772 0.63622921 -1.2386255 -0.24572684 -1972.0354 0 1758500 -1972.0354 -1972.0354 0.09635647 -0.32634906 0.30918256 0.30623591 -1972.0354 0 1758600 -1972.0354 -1972.0354 0.013997736 0.044489939 0.03669616 -0.039192891 -1972.0354 0 1758700 -1972.0354 -1972.0354 0.00073898368 0.013403907 -0.0035776144 -0.0076093417 -1972.0354 0 1758800 -1972.0354 -1972.0354 1.3692501e-05 3.932365e-05 0.00018272912 -0.00018097526 -1972.0354 0 1758900 -1972.0354 -1972.0354 2.2776789e-06 2.4327969e-06 1.3143959e-06 3.0858438e-06 -1972.0354 0 1758975 -1972.0354 -1972.0354 1.1414516e-07 2.2925118e-08 2.2779992e-07 9.1710441e-08 -1972.0354 0 Loop time of 2.40937 on 1 procs for 1029 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 = -1972.0149776 -1972.03537279 -1972.03537279 Force two-norm initial, final = 8.56175 2.22126e-10 Force max component initial, final = 6.95137 1.97533e-10 Final line search alpha, max atom move = 1 1.97533e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8807 | 1.8807 | 1.8807 | 0.0 | 78.06 Neigh | 0.1915 | 0.1915 | 0.1915 | 0.0 | 7.95 Comm | 0.09533 | 0.09533 | 0.09533 | 0.0 | 3.96 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.05 Other | | 0.2403 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1758975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758975 -1972.116 -1972.116 -397.43594 3646.8289 -3375.0035 -1464.1331 -1972.116 0 1759000 -1972.1171 -1972.1171 138.00342 333.36264 1.5389591 79.108659 -1972.1171 0 1759100 -1972.1172 -1972.1172 -27.423923 11.387634 -9.5317611 -84.127642 -1972.1172 0 1759200 -1972.1172 -1972.1172 -0.30625709 -0.4926312 -0.21704951 -0.20909054 -1972.1172 0 1759300 -1972.1172 -1972.1172 0.30760171 0.21755721 0.027817585 0.67743033 -1972.1172 0 1759400 -1972.1172 -1972.1172 0.12219647 0.30620406 -0.61408639 0.67447174 -1972.1172 0 1759500 -1972.1172 -1972.1172 -0.00033541613 -0.011243582 0.0010486779 0.0091886559 -1972.1172 0 1759600 -1972.1172 -1972.1172 4.4727267e-05 -4.2286387e-05 -0.00015539812 0.00033186631 -1972.1172 0 1759700 -1972.1172 -1972.1172 -6.5150207e-06 0.00024559988 0.00015775458 -0.00042289952 -1972.1172 0 1759800 -1972.1172 -1972.1172 -2.1881128e-07 1.3152387e-07 -4.2559834e-07 -3.6235937e-07 -1972.1172 0 1759807 -1972.1172 -1972.1172 3.3134839e-08 3.068778e-08 1.6583381e-08 5.2133355e-08 -1972.1172 0 Loop time of 2.14131 on 1 procs for 832 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.11603777 -1972.11717099 -1972.11717099 Force two-norm initial, final = 4.51061 7.35936e-11 Force max component initial, final = 3.16183 4.52008e-11 Final line search alpha, max atom move = 1 4.52008e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6818 | 1.6818 | 1.6818 | 0.0 | 78.54 Neigh | 0.21285 | 0.21285 | 0.21285 | 0.0 | 9.94 Comm | 0.059933 | 0.059933 | 0.059933 | 0.0 | 2.80 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.05 Other | | 0.1854 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759807 -1971.6633 -1971.6633 2614.3836 3400.015 -2669.811 7112.9467 -1971.6633 0 1759900 -1971.6779 -1971.6779 -211.99014 -246.70815 -158.40914 -230.85314 -1971.6779 0 1760000 -1971.6779 -1971.6779 -4.8143698 -0.31442871 -7.8552389 -6.2734417 -1971.6779 0 1760100 -1971.6779 -1971.6779 2.4699565 3.3432418 5.520109 -1.4534814 -1971.6779 0 1760200 -1971.6779 -1971.6779 1.2592463 1.365441 2.8167187 -0.40442083 -1971.6779 0 1760300 -1971.6779 -1971.6779 -0.7772486 -0.19190249 -0.73821646 -1.4016269 -1971.6779 0 1760400 -1971.6779 -1971.6779 -0.20869171 0.36498555 -0.37668601 -0.61437466 -1971.6779 0 1760500 -1971.6779 -1971.6779 0.14001354 0.10519622 0.18516717 0.12967722 -1971.6779 0 1760583 -1971.6779 -1971.6779 -6.713318e-08 3.0252441e-05 -3.0205103e-05 -2.4873678e-07 -1971.6779 0 Loop time of 1.36397 on 1 procs for 776 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 = -1971.66334322 -1971.67793084 -1971.67793084 Force two-norm initial, final = 7.49504 3.85051e-08 Force max component initial, final = 6.16683 2.62303e-08 Final line search alpha, max atom move = 1 2.62303e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99628 | 0.99628 | 0.99628 | 0.0 | 73.04 Neigh | 0.19355 | 0.19355 | 0.19355 | 0.0 | 14.19 Comm | 0.049424 | 0.049424 | 0.049424 | 0.0 | 3.62 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.06 Other | | 0.1238 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1760583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760583 -1970.6905 -1970.6905 5639.204 2808.7791 -1807.2891 15916.122 -1970.6905 0 1760600 -1970.7499 -1970.7499 -992.10936 1294.7182 -2198.3263 -2072.72 -1970.7499 0 1760700 -1970.7581 -1970.7581 24.570945 25.075585 11.848997 36.788254 -1970.7581 0 1760800 -1970.7583 -1970.7583 -12.199027 -23.596716 2.5701626 -15.570528 -1970.7583 0 1760900 -1970.7583 -1970.7583 -5.9315164 0.23793469 -26.356767 8.3242831 -1970.7583 0 1761000 -1970.7583 -1970.7583 -5.3594046 -0.86181226 -8.8048583 -6.4115433 -1970.7583 0 1761100 -1970.7583 -1970.7583 0.31440265 0.3812588 -0.10117937 0.66312851 -1970.7583 0 1761200 -1970.7583 -1970.7583 0.10768084 0.25675271 -0.33430424 0.40059406 -1970.7583 0 1761300 -1970.7583 -1970.7583 -0.00058614719 0.033159248 0.058775409 -0.093693099 -1970.7583 0 1761400 -1970.7583 -1970.7583 0.016657626 0.0094413031 0.022060834 0.018470741 -1970.7583 0 1761500 -1970.7583 -1970.7583 -0.00061630526 -0.012553034 -0.0015643885 0.012268506 -1970.7583 0 1761600 -1970.7583 -1970.7583 -0.00085053107 -0.00085363046 -0.000702341 -0.00099562176 -1970.7583 0 1761700 -1970.7583 -1970.7583 -1.2291015e-07 -1.5353285e-05 3.4211085e-05 -1.9226531e-05 -1970.7583 0 1761791 -1970.7583 -1970.7583 5.461709e-07 6.0218231e-07 4.0062028e-07 6.357101e-07 -1970.7583 0 Loop time of 2.81661 on 1 procs for 1208 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 = -1970.69051442 -1970.75829164 -1970.75829164 Force two-norm initial, final = 14.8015 8.36787e-10 Force max component initial, final = 13.8011 5.51193e-10 Final line search alpha, max atom move = 1 5.51193e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1743 | 2.1743 | 2.1743 | 0.0 | 77.20 Neigh | 0.23801 | 0.23801 | 0.23801 | 0.0 | 8.45 Comm | 0.13647 | 0.13647 | 0.13647 | 0.0 | 4.85 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.05 Other | | 0.2662 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1761791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761791 -1969.3811 -1969.3811 7818.5498 1804.7597 -971.51314 22622.403 -1969.3811 0 1761800 -1969.4835 -1969.4835 -3410.6296 -13583.571 406.74696 2944.9356 -1969.4835 0 1761900 -1969.5116 -1969.5116 -117.76514 -20.68373 -182.74116 -149.87054 -1969.5116 0 1762000 -1969.5118 -1969.5118 -7.2456224 -8.3275421 -10.48308 -2.9262452 -1969.5118 0 1762100 -1969.5118 -1969.5118 -1.8367938 -3.6871434 7.7808437 -9.6040819 -1969.5118 0 1762200 -1969.5118 -1969.5118 -0.82397325 12.823483 74.939144 -90.234547 -1969.5118 0 1762300 -1969.5118 -1969.5118 -0.19093354 1.4388873 -0.39117766 -1.6205103 -1969.5118 0 1762400 -1969.5118 -1969.5118 -0.0123111 -0.0095487974 -0.002301343 -0.02508316 -1969.5118 0 1762500 -1969.5118 -1969.5118 -0.0020324966 -3.952573e-05 -0.0039427668 -0.0021151972 -1969.5118 0 1762600 -1969.5118 -1969.5118 2.0542064e-07 1.866473e-06 -2.8317285e-06 1.5815175e-06 -1969.5118 0 1762674 -1969.5118 -1969.5118 2.8952582e-07 3.9204746e-07 2.820937e-07 1.9443629e-07 -1969.5118 0 Loop time of 2.54963 on 1 procs for 883 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 = -1969.38110923 -1969.51177164 -1969.51177164 Force two-norm initial, final = 20.7029 4.60733e-10 Force max component initial, final = 19.6225 3.40241e-10 Final line search alpha, max atom move = 1 3.40241e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8505 | 1.8505 | 1.8505 | 0.0 | 72.58 Neigh | 0.33059 | 0.33059 | 0.33059 | 0.0 | 12.97 Comm | 0.09798 | 0.09798 | 0.09798 | 0.0 | 3.84 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.04 Other | | 0.2694 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 235 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 : 1762674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762674 -1967.9488 -1967.9488 8908.4378 658.64043 -239.3656 26306.038 -1967.9488 0 1762700 -1968.1046 -1968.1046 -929.94192 -508.85358 -1257.9885 -1022.9837 -1968.1046 0 1762800 -1968.118 -1968.118 -87.62941 96.320308 122.89939 -482.10793 -1968.118 0 1762900 -1968.1182 -1968.1182 19.239727 22.355765 16.968534 18.39488 -1968.1182 0 1763000 -1968.1183 -1968.1183 -3.8167055 34.749849 -29.494951 -16.705014 -1968.1183 0 1763100 -1968.1183 -1968.1183 0.17308208 -0.52319488 0.52277133 0.51966979 -1968.1183 0 1763200 -1968.1183 -1968.1183 0.44946779 -0.080649313 1.4295544 -0.00050173727 -1968.1183 0 1763300 -1968.1183 -1968.1183 0.12249539 0.26711052 -0.42075548 0.52113111 -1968.1183 0 1763400 -1968.1183 -1968.1183 -0.42083943 -0.18351177 -0.33353715 -0.74546937 -1968.1183 0 1763500 -1968.1183 -1968.1183 0.029144811 -0.14667274 0.32862913 -0.094521956 -1968.1183 0 1763600 -1968.1183 -1968.1183 -0.028651457 -0.013050238 -0.0085400589 -0.064364073 -1968.1183 0 1763700 -1968.1183 -1968.1183 0.0083083339 -0.014288642 0.03632464 0.0028890038 -1968.1183 0 1763800 -1968.1183 -1968.1183 -0.0002118711 -0.0010151046 0.00046999431 -9.0503024e-05 -1968.1183 0 1763900 -1968.1183 -1968.1183 -1.2160849e-07 -1.9722837e-07 3.7732036e-08 -2.0532915e-07 -1968.1183 0 1763907 -1968.1183 -1968.1183 -3.6355121e-08 2.2139347e-07 5.9350754e-08 -3.8980958e-07 -1968.1183 0 Loop time of 3.24193 on 1 procs for 1233 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 = -1967.94878781 -1968.11825881 -1968.11825881 Force two-norm initial, final = 23.9773 4.58059e-10 Force max component initial, final = 22.8278 3.38242e-10 Final line search alpha, max atom move = 1 3.38242e-10 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3167 | 2.3167 | 2.3167 | 0.0 | 71.46 Neigh | 0.50027 | 0.50027 | 0.50027 | 0.0 | 15.43 Comm | 0.083637 | 0.083637 | 0.083637 | 0.0 | 2.58 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.04 Other | | 0.3397 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 264 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 : 1763907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763907 -1966.5469 -1966.5469 9094.3327 -190.39438 190.70023 27282.692 -1966.5469 0 1764000 -1966.7227 -1966.7227 -626.38998 -545.20706 -1302.0337 -31.929233 -1966.7227 0 1764100 -1966.7236 -1966.7236 -12.597216 -10.804662 -8.5993999 -18.387586 -1966.7236 0 1764200 -1966.7237 -1966.7237 1.1109955 -2.288392 -0.76344345 6.3848218 -1966.7237 0 1764300 -1966.7237 -1966.7237 0.064587572 2.0207902 -0.64842578 -1.1786017 -1966.7237 0 1764400 -1966.7237 -1966.7237 -1.3323004 -2.0643866 -1.9783858 0.045871126 -1966.7237 0 1764500 -1966.7237 -1966.7237 -0.022013399 -0.089427779 0.0017455199 0.021642061 -1966.7237 0 1764600 -1966.7237 -1966.7237 0.0054978398 -0.028815044 0.053306822 -0.0079982587 -1966.7237 0 1764700 -1966.7237 -1966.7237 3.524271e-06 -1.0440532e-05 2.8635836e-05 -7.6224913e-06 -1966.7237 0 1764800 -1966.7237 -1966.7237 -1.4553282e-08 -1.260234e-08 -9.9361453e-10 -3.0063891e-08 -1966.7237 0 1764839 -1966.7237 -1966.7237 1.2023924e-08 2.4693909e-08 6.4606726e-09 4.9171908e-09 -1966.7237 0 Loop time of 2.1787 on 1 procs for 932 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 = -1966.54694267 -1966.72368224 -1966.72368224 Force two-norm initial, final = 24.8348 3.17277e-11 Force max component initial, final = 23.6877 2.14544e-11 Final line search alpha, max atom move = 1 2.14544e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5907 | 1.5907 | 1.5907 | 0.0 | 73.01 Neigh | 0.31533 | 0.31533 | 0.31533 | 0.0 | 14.47 Comm | 0.077776 | 0.077776 | 0.077776 | 0.0 | 3.57 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.04 Other | | 0.1937 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 1764839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764839 -1965.256 -1965.256 8612.1133 -730.82403 347.84692 26219.317 -1965.256 0 1764900 -1965.4119 -1965.4119 37.286808 243.93931 -494.14517 362.06628 -1965.4119 0 1765000 -1965.4167 -1965.4167 23.446536 -30.137708 6.0471005 94.430217 -1965.4167 0 1765100 -1965.4168 -1965.4168 -2.0530539 -4.4479993 -4.1218016 2.4106392 -1965.4168 0 1765200 -1965.4168 -1965.4168 2.5306439 2.6368774 2.0736283 2.8814261 -1965.4168 0 1765300 -1965.4168 -1965.4168 -0.35025049 -0.22034781 -0.3152727 -0.51513094 -1965.4168 0 1765354 -1965.4168 -1965.4168 0.79537918 0.94180081 -0.11998099 1.5643177 -1965.4168 0 Loop time of 1.71714 on 1 procs for 515 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 = -1965.25604629 -1965.41679325 -1965.41679325 Force two-norm initial, final = 23.8551 0.00172548 Force max component initial, final = 22.7769 0.00135888 Final line search alpha, max atom move = 1 0.00135888 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 63.88 Neigh | 0.42715 | 0.42715 | 0.42715 | 0.0 | 24.88 Comm | 0.083601 | 0.083601 | 0.083601 | 0.0 | 4.87 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.03 Other | | 0.1087 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1765354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765354 -1964.1136 -1964.1136 7871.941 -1063.3185 488.66178 24190.48 -1964.1136 0 1765400 -1964.2431 -1964.2431 21.761893 -989.40871 1207.8653 -153.17096 -1964.2431 0 1765500 -1964.2477 -1964.2477 101.24545 283.05449 233.83784 -213.15597 -1964.2477 0 1765600 -1964.248 -1964.248 -26.155598 54.952226 -19.447099 -113.97192 -1964.248 0 1765700 -1964.248 -1964.248 5.5713131 11.32566 -1.5080339 6.8963135 -1964.248 0 1765788 -1964.248 -1964.248 0.13694312 0.33894773 -0.91526 0.98714162 -1964.248 0 Loop time of 1.40274 on 1 procs for 434 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1964.11362216 -1964.24800631 -1964.24800631 Force two-norm initial, final = 21.9878 0.00126075 Force max component initial, final = 21.0258 0.000857983 Final line search alpha, max atom move = 1 0.000857983 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8368 | 0.8368 | 0.8368 | 0.0 | 59.65 Neigh | 0.38293 | 0.38293 | 0.38293 | 0.0 | 27.30 Comm | 0.086766 | 0.086766 | 0.086766 | 0.0 | 6.19 Output | 0.0040836 | 0.0040836 | 0.0040836 | 0.0 | 0.29 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.04 Other | | 0.09163 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 244 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 : 1765788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765788 -1963.1359 -1963.1359 6732.15 -1256.5173 509.65104 20943.316 -1963.1359 0 1765800 -1963.2188 -1963.2188 315.43946 -68.963775 836.71175 178.57042 -1963.2188 0 1765900 -1963.238 -1963.238 -64.923104 -98.498252 -40.933891 -55.337168 -1963.238 0 1766000 -1963.2384 -1963.2384 1.6027388 -0.29518905 11.616727 -6.5133211 -1963.2384 0 1766100 -1963.2384 -1963.2384 -5.4145277 -17.009224 6.8413756 -6.0757352 -1963.2384 0 1766200 -1963.2384 -1963.2384 -32.592572 -46.847453 -34.690053 -16.240209 -1963.2384 0 1766300 -1963.2384 -1963.2384 0.90055634 -6.5207952 8.8535411 0.3689231 -1963.2384 0 1766400 -1963.2384 -1963.2384 0.96256051 0.61755832 1.1668281 1.1032951 -1963.2384 0 1766433 -1963.2384 -1963.2384 0.11771843 0.32651127 0.28174825 -0.25510425 -1963.2384 0 Loop time of 2.03568 on 1 procs for 645 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 = -1963.13590723 -1963.23842239 -1963.23842239 Force two-norm initial, final = 19.0584 0.000460098 Force max component initial, final = 18.2129 0.000284091 Final line search alpha, max atom move = 1 0.000284091 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4649 | 1.4649 | 1.4649 | 0.0 | 71.96 Neigh | 0.30094 | 0.30094 | 0.30094 | 0.0 | 14.78 Comm | 0.067562 | 0.067562 | 0.067562 | 0.0 | 3.32 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.03 Other | | 0.2014 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1766433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766433 -1962.3176 -1962.3176 5627.3407 -1277.7474 429.4863 17730.283 -1962.3176 0 1766500 -1962.3907 -1962.3907 38.452268 27.125475 67.220893 21.010436 -1962.3907 0 1766600 -1962.3916 -1962.3916 -55.033768 -145.37155 -62.761685 43.031934 -1962.3916 0 1766700 -1962.3917 -1962.3917 -11.953426 -47.347965 16.584961 -5.097274 -1962.3917 0 1766800 -1962.3917 -1962.3917 -6.1751835 -10.922308 -8.6283529 1.0251105 -1962.3917 0 1766900 -1962.3917 -1962.3917 3.3091388 -0.1593262 2.8943292 7.1924133 -1962.3917 0 1767000 -1962.3917 -1962.3917 0.0060897714 0.0029555972 0.05534687 -0.040033153 -1962.3917 0 1767100 -1962.3917 -1962.3917 7.3018448e-05 0.00071648649 -0.0012681882 0.00077075707 -1962.3917 0 1767200 -1962.3917 -1962.3917 -5.0390435e-06 3.9107419e-05 -5.005779e-05 -4.1667599e-06 -1962.3917 0 1767276 -1962.3917 -1962.3917 4.385128e-08 1.4506571e-07 8.3737929e-08 -9.7249796e-08 -1962.3917 0 Loop time of 2.51298 on 1 procs for 843 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 = -1962.31764258 -1962.39165826 -1962.39165826 Force two-norm initial, final = 16.1383 1.87885e-10 Force max component initial, final = 15.4258 1.26266e-10 Final line search alpha, max atom move = 1 1.26266e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8744 | 1.8744 | 1.8744 | 0.0 | 74.59 Neigh | 0.34767 | 0.34767 | 0.34767 | 0.0 | 13.84 Comm | 0.064703 | 0.064703 | 0.064703 | 0.0 | 2.57 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.04 Other | | 0.2251 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1767276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767276 -1961.6551 -1961.6551 4458.6689 -1280.841 309.26963 14347.578 -1961.6551 0 1767300 -1961.6991 -1961.6991 695.94141 137.81355 1023.797 926.21368 -1961.6991 0 1767400 -1961.7045 -1961.7045 13.390195 -0.88770862 8.5835755 32.474719 -1961.7045 0 1767500 -1961.7045 -1961.7045 -35.983482 -44.211703 -38.839679 -24.899064 -1961.7045 0 1767600 -1961.7045 -1961.7045 4.9563787 0.33217041 5.0485495 9.4884163 -1961.7045 0 1767700 -1961.7045 -1961.7045 0.22807975 0.32057604 0.42747067 -0.063807468 -1961.7045 0 1767800 -1961.7045 -1961.7045 -0.34719961 0.35204651 -0.22620115 -1.1674442 -1961.7045 0 1767900 -1961.7045 -1961.7045 0.0072771257 1.1186555e-05 0.011618011 0.01020218 -1961.7045 0 1768000 -1961.7045 -1961.7045 -5.024049e-06 0.00024812718 2.2661127e-05 -0.00028586045 -1961.7045 0 1768100 -1961.7045 -1961.7045 3.0190307e-07 -5.6657069e-08 1.6217537e-06 -6.5938742e-07 -1961.7045 0 1768164 -1961.7045 -1961.7045 -3.3705342e-08 -4.202085e-08 -6.7554526e-08 8.4593513e-09 -1961.7045 0 Loop time of 2.96751 on 1 procs for 888 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 = -1961.65512231 -1961.70452976 -1961.70452976 Force two-norm initial, final = 13.0765 8.0715e-11 Force max component initial, final = 12.4877 5.88144e-11 Final line search alpha, max atom move = 1 5.88144e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1993 | 2.1993 | 2.1993 | 0.0 | 74.11 Neigh | 0.34707 | 0.34707 | 0.34707 | 0.0 | 11.70 Comm | 0.13247 | 0.13247 | 0.13247 | 0.0 | 4.46 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0049119 | 0.0049119 | 0.0049119 | 0.0 | 0.17 Other | | 0.2835 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 1768164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768164 -1961.142 -1961.142 3453.9345 -1076.6977 275.28825 11163.213 -1961.142 0 1768200 -1961.1707 -1961.1707 -1555.5794 -902.15723 -1467.4965 -2297.0845 -1961.1707 0 1768300 -1961.1722 -1961.1722 -76.696389 -126.58894 -222.91279 119.41257 -1961.1722 0 1768400 -1961.1722 -1961.1722 3.2321171 19.298651 -82.09336 72.49106 -1961.1722 0 1768500 -1961.1722 -1961.1722 -1.859945 -3.1593934 1.3096368 -3.7300783 -1961.1722 0 1768600 -1961.1722 -1961.1722 -0.074750501 0.046770173 -0.55435274 0.28333106 -1961.1722 0 1768700 -1961.1722 -1961.1722 -0.18279754 0.0051353646 -0.63738848 0.08386049 -1961.1722 0 1768800 -1961.1722 -1961.1722 0.0022820795 0.0015988972 0.0025118858 0.0027354554 -1961.1722 0 1768900 -1961.1722 -1961.1722 3.4070302e-05 3.6765119e-05 3.4695057e-05 3.075073e-05 -1961.1722 0 1768949 -1961.1722 -1961.1722 -2.2501514e-08 -7.042401e-08 -6.2764303e-08 6.5683772e-08 -1961.1722 0 Loop time of 2.83689 on 1 procs for 785 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 = -1961.14204978 -1961.17223925 -1961.17223925 Force two-norm initial, final = 10.1763 1.52893e-10 Force max component initial, final = 9.71926 6.13321e-11 Final line search alpha, max atom move = 1 6.13321e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0774 | 2.0774 | 2.0774 | 0.0 | 73.23 Neigh | 0.37916 | 0.37916 | 0.37916 | 0.0 | 13.37 Comm | 0.13486 | 0.13486 | 0.13486 | 0.0 | 4.75 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.03 Other | | 0.2444 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 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 : 1768949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768949 -1960.7732 -1960.7732 2546.6839 -684.93738 256.01983 8068.9693 -1960.7732 0 1769000 -1960.7883 -1960.7883 -148.18286 -199.25532 40.557605 -285.85086 -1960.7883 0 1769100 -1960.7891 -1960.7891 57.175525 205.50156 8.2110077 -42.185992 -1960.7891 0 1769200 -1960.7892 -1960.7892 7.6365558 26.939742 0.83648519 -4.8665595 -1960.7892 0 1769300 -1960.7892 -1960.7892 -1.1451542 -1.1280682 -1.1724139 -1.1349805 -1960.7892 0 1769400 -1960.7892 -1960.7892 -0.041305703 -0.032458183 0.081639738 -0.17309866 -1960.7892 0 1769500 -1960.7892 -1960.7892 -0.001625573 0.017665849 -0.031111049 0.0085684809 -1960.7892 0 1769600 -1960.7892 -1960.7892 0.0033020782 0.014493817 0.0098315523 -0.014419134 -1960.7892 0 1769700 -1960.7892 -1960.7892 6.4003807e-06 9.3720468e-06 8.9047028e-06 9.243924e-07 -1960.7892 0 1769761 -1960.7892 -1960.7892 1.2674673e-07 3.6988564e-07 1.6686846e-07 -1.5651391e-07 -1960.7892 0 Loop time of 3.00529 on 1 procs for 812 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 = -1960.7732482 -1960.78916839 -1960.78916839 Force two-norm initial, final = 7.34584 4.04092e-10 Force max component initial, final = 7.02706 3.22191e-10 Final line search alpha, max atom move = 1 3.22191e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2788 | 2.2788 | 2.2788 | 0.0 | 75.82 Neigh | 0.36666 | 0.36666 | 0.36666 | 0.0 | 12.20 Comm | 0.098991 | 0.098991 | 0.098991 | 0.0 | 3.29 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.03 Other | | 0.2597 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 1769761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769761 -1960.5433 -1960.5433 1536.3047 -525.77792 132.69897 5001.9929 -1960.5433 0 1769800 -1960.5492 -1960.5492 -244.34153 -54.008941 -397.80182 -281.21382 -1960.5492 0 1769900 -1960.5495 -1960.5495 26.501543 12.427801 42.682636 24.394192 -1960.5495 0 1770000 -1960.5495 -1960.5495 -2.248391 -3.8420959 -2.8133781 -0.089699025 -1960.5495 0 1770100 -1960.5495 -1960.5495 1.1986258 1.8876843 0.70463513 1.0035579 -1960.5495 0 1770200 -1960.5495 -1960.5495 0.088691213 -0.25921511 0.25620486 0.26908388 -1960.5495 0 1770300 -1960.5495 -1960.5495 0.10552267 0.11901963 0.17935829 0.018190082 -1960.5495 0 1770400 -1960.5495 -1960.5495 0.0053292339 0.008151065 0.0020299217 0.0058067151 -1960.5495 0 1770500 -1960.5495 -1960.5495 2.9318046e-06 2.9213925e-06 2.8949576e-06 2.9790637e-06 -1960.5495 0 1770593 -1960.5495 -1960.5495 1.1477091e-07 1.5326676e-07 2.8725469e-07 -9.6208723e-08 -1960.5495 0 Loop time of 2.77603 on 1 procs for 832 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 = -1960.54328995 -1960.54950463 -1960.54950463 Force two-norm initial, final = 4.56029 3.17042e-10 Force max component initial, final = 4.35695 2.50238e-10 Final line search alpha, max atom move = 1 2.50238e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0952 | 2.0952 | 2.0952 | 0.0 | 75.48 Neigh | 0.23859 | 0.23859 | 0.23859 | 0.0 | 8.59 Comm | 0.10553 | 0.10553 | 0.10553 | 0.0 | 3.80 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.04 Other | | 0.3355 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 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 : 1770593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770593 -1960.45 -1960.45 670.36331 -115.52084 55.958626 2070.6521 -1960.45 0 1770600 -1960.4506 -1960.4506 168.29431 142.21268 151.32929 211.34096 -1960.4506 0 1770700 -1960.451 -1960.451 15.854447 21.778729 30.576927 -4.792316 -1960.451 0 1770800 -1960.451 -1960.451 -1.9605381 5.7692443 1.1761143 -12.826973 -1960.451 0 1770900 -1960.451 -1960.451 0.65124278 0.59942778 0.4633199 0.89098067 -1960.451 0 1771000 -1960.451 -1960.451 -0.43064836 -0.44518208 -1.1397627 0.29299974 -1960.451 0 1771100 -1960.451 -1960.451 -0.015097204 0.017088103 -0.044052421 -0.018327293 -1960.451 0 1771200 -1960.451 -1960.451 0.0017235412 -0.0055899465 0.0019584143 0.008802156 -1960.451 0 1771300 -1960.451 -1960.451 -2.5666006e-05 -4.3066093e-05 -4.6155308e-05 1.2223383e-05 -1960.451 0 1771400 -1960.451 -1960.451 -3.3776874e-07 -2.1022825e-07 -3.722075e-07 -4.3087048e-07 -1960.451 0 1771416 -1960.451 -1960.451 -1.5006158e-08 -8.0756277e-08 9.0020806e-09 2.6735722e-08 -1960.451 0 Loop time of 2.13984 on 1 procs for 823 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 = -1960.44995581 -1960.45102704 -1960.45102704 Force two-norm initial, final = 1.87953 9.24686e-11 Force max component initial, final = 1.80384 7.03544e-11 Final line search alpha, max atom move = 1 7.03544e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6817 | 1.6817 | 1.6817 | 0.0 | 78.59 Neigh | 0.21346 | 0.21346 | 0.21346 | 0.0 | 9.98 Comm | 0.065719 | 0.065719 | 0.065719 | 0.0 | 3.07 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.04 Other | | 0.1778 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771416 -1960.4923 -1960.4923 -222.01951 159.32813 -19.151 -806.23566 -1960.4923 0 1771500 -1960.4925 -1960.4925 -53.309291 -3.4672517 -31.481183 -124.97944 -1960.4925 0 1771600 -1960.4925 -1960.4925 0.36975805 -0.71820387 -0.74424013 2.5717182 -1960.4925 0 1771700 -1960.4925 -1960.4925 0.4082726 -0.81774959 1.8213996 0.22116777 -1960.4925 0 1771709 -1960.4925 -1960.4925 0.36306489 0.98397663 -0.33320137 0.43841939 -1960.4925 0 Loop time of 0.655572 on 1 procs for 293 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 = -1960.49232794 -1960.49249892 -1960.49249892 Force two-norm initial, final = 0.745222 0.00129074 Force max component initial, final = 0.702387 0.000857214 Final line search alpha, max atom move = 1 0.000857214 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45171 | 0.45171 | 0.45171 | 0.0 | 68.90 Neigh | 0.080535 | 0.080535 | 0.080535 | 0.0 | 12.28 Comm | 0.018625 | 0.018625 | 0.018625 | 0.0 | 2.84 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.05 Other | | 0.1043 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 1771709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771709 -1960.6701 -1960.6701 -1090.6904 322.78801 7.4794347 -3602.3386 -1960.6701 0 1771800 -1960.6735 -1960.6735 -11.130478 -26.716193 -16.284955 9.6097144 -1960.6735 0 1771900 -1960.6736 -1960.6736 -0.15938019 -3.8380269 1.5537202 1.8061662 -1960.6736 0 1772000 -1960.6736 -1960.6736 1.0705737 3.1908561 -2.812619 2.833484 -1960.6736 0 1772100 -1960.6736 -1960.6736 -0.0097376379 -0.10154169 -0.12578492 0.1981137 -1960.6736 0 1772182 -1960.6736 -1960.6736 -0.019994391 -0.031806328 0.00040459812 -0.028581444 -1960.6736 0 Loop time of 1.33238 on 1 procs for 473 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 = -1960.67011407 -1960.67355703 -1960.67355703 Force two-norm initial, final = 3.2794 4.00119e-05 Force max component initial, final = 3.13827 2.77063e-05 Final line search alpha, max atom move = 1 2.77063e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95289 | 0.95289 | 0.95289 | 0.0 | 71.52 Neigh | 0.1554 | 0.1554 | 0.1554 | 0.0 | 11.66 Comm | 0.032561 | 0.032561 | 0.032561 | 0.0 | 2.44 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.04 Other | | 0.1909 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 1772182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772182 -1960.9859 -1960.9859 -1891.5809 679.39071 -45.95963 -6308.1737 -1960.9859 0 1772200 -1960.9951 -1960.9951 117.16255 -47.622893 434.03224 -34.921686 -1960.9951 0 1772300 -1960.9966 -1960.9966 17.105574 26.491408 26.496555 -1.6712401 -1960.9966 0 1772400 -1960.9966 -1960.9966 -4.1615514 -9.6337836 -4.3287922 1.4779216 -1960.9966 0 1772500 -1960.9966 -1960.9966 -5.6955944 -7.2986545 -11.496419 1.7082898 -1960.9966 0 1772600 -1960.9966 -1960.9966 1.0701952 1.873024 0.064704107 1.2728575 -1960.9966 0 1772700 -1960.9966 -1960.9966 -1.8410855 -3.0728426 -0.79300049 -1.6574135 -1960.9966 0 1772800 -1960.9966 -1960.9966 -0.30030523 -0.33736081 0.011927005 -0.57548187 -1960.9966 0 1772900 -1960.9966 -1960.9966 0.072617726 -0.40688895 0.33622759 0.28851454 -1960.9966 0 1773000 -1960.9966 -1960.9966 0.091091749 0.21745381 -0.031101033 0.086922471 -1960.9966 0 1773100 -1960.9966 -1960.9966 0.10294104 -0.039098532 0.22580343 0.12211823 -1960.9966 0 1773200 -1960.9966 -1960.9966 0.016012629 0.023947485 0.012330865 0.011759537 -1960.9966 0 1773300 -1960.9966 -1960.9966 0.00033108183 0.00057273987 0.00030268449 0.00011782113 -1960.9966 0 1773400 -1960.9966 -1960.9966 8.7042376e-07 2.4405222e-06 1.3835304e-06 -1.2127813e-06 -1960.9966 0 1773500 -1960.9966 -1960.9966 1.1622301e-07 1.1498684e-07 1.0982892e-07 1.2385328e-07 -1960.9966 0 1773595 -1960.9966 -1960.9966 6.4654221e-09 -1.5775581e-09 4.3123144e-08 -2.2149319e-08 -1960.9966 0 Loop time of 2.63977 on 1 procs for 1413 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 = -1960.98593249 -1960.99664156 -1960.99664156 Force two-norm initial, final = 5.75313 5.0917e-11 Force max component initial, final = 5.49503 3.7559e-11 Final line search alpha, max atom move = 1 3.7559e-11 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1291 | 2.1291 | 2.1291 | 0.0 | 80.65 Neigh | 0.17553 | 0.17553 | 0.17553 | 0.0 | 6.65 Comm | 0.087488 | 0.087488 | 0.087488 | 0.0 | 3.31 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.01 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.06 Other | | 0.2458 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 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 : 1773595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773595 -1961.4438 -1961.4438 -2866.7539 726.05566 -278.8321 -9047.4853 -1961.4438 0 1773600 -1961.458 -1961.458 -3567.3815 -1752.0182 -2125.2212 -6824.9051 -1961.458 0 1773700 -1961.466 -1961.466 -165.40544 -179.7254 -309.8039 -6.6870299 -1961.466 0 1773800 -1961.4661 -1961.4661 -3.7399766 -0.039475943 -6.0743031 -5.1061507 -1961.4661 0 1773900 -1961.4661 -1961.4661 -1.2042665 -1.6441102 -0.44869002 -1.5199994 -1961.4661 0 1774000 -1961.4661 -1961.4661 -7.8256288 -0.6388307 -6.8229833 -16.015072 -1961.4661 0 1774100 -1961.4661 -1961.4661 0.032486709 0.024602767 0.062249325 0.010608036 -1961.4661 0 1774200 -1961.4661 -1961.4661 0.01588711 -0.034325929 0.063182621 0.018804637 -1961.4661 0 1774300 -1961.4661 -1961.4661 0.0011906494 0.009474126 -0.0079209274 0.0020187496 -1961.4661 0 1774400 -1961.4661 -1961.4661 -3.2903414e-05 -2.373163e-05 -1.7688416e-05 -5.7290198e-05 -1961.4661 0 1774500 -1961.4661 -1961.4661 3.8658646e-08 -2.9381762e-08 4.9380759e-08 9.5976939e-08 -1961.4661 0 Loop time of 2.49509 on 1 procs for 905 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 = -1961.44381025 -1961.46613622 -1961.46613622 Force two-norm initial, final = 8.23292 1.76841e-10 Force max component initial, final = 7.88001 8.35917e-11 Final line search alpha, max atom move = 1 8.35917e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7272 | 1.7272 | 1.7272 | 0.0 | 69.22 Neigh | 0.43976 | 0.43976 | 0.43976 | 0.0 | 17.63 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 4.56 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.04 Other | | 0.2133 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1774500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774500 -1962.0492 -1962.0492 -3671.702 940.972 -294.66539 -11661.413 -1962.0492 0 1774600 -1962.0865 -1962.0865 56.83698 -155.13375 268.67839 56.966293 -1962.0865 0 1774700 -1962.0871 -1962.0871 -34.210181 -26.026374 -69.143601 -7.4605663 -1962.0871 0 1774800 -1962.0871 -1962.0871 2.0649937 4.8786585 0.26105913 1.0552634 -1962.0871 0 1774900 -1962.0871 -1962.0871 -2.4600857 1.819324 -11.749557 2.5499755 -1962.0871 0 1775000 -1962.0871 -1962.0871 -0.03922359 -0.68887725 1.0680231 -0.49681666 -1962.0871 0 1775100 -1962.0871 -1962.0871 -0.051783286 -0.083603965 -0.016826674 -0.054919218 -1962.0871 0 1775200 -1962.0871 -1962.0871 0.0010732753 0.071988503 -0.0379473 -0.030821377 -1962.0871 0 1775300 -1962.0871 -1962.0871 -0.00014496029 -0.00028122709 1.4271486e-05 -0.00016792525 -1962.0871 0 1775316 -1962.0871 -1962.0871 -0.00022857813 -0.00024204068 -0.00024666652 -0.00019702721 -1962.0871 0 Loop time of 2.47419 on 1 procs for 816 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 = -1962.04918382 -1962.08706879 -1962.08706879 Force two-norm initial, final = 10.6126 3.48292e-07 Force max component initial, final = 10.1543 2.14729e-07 Final line search alpha, max atom move = 1 2.14729e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7922 | 1.7922 | 1.7922 | 0.0 | 72.44 Neigh | 0.32808 | 0.32808 | 0.32808 | 0.0 | 13.26 Comm | 0.087798 | 0.087798 | 0.087798 | 0.0 | 3.55 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.04 Other | | 0.265 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1775316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775316 -1962.8079 -1962.8079 -4542.7374 1008.1788 -405.64136 -14230.75 -1962.8079 0 1775400 -1962.8649 -1962.8649 -829.78317 -1638.5985 -633.72338 -217.02763 -1962.8649 0 1775500 -1962.8655 -1962.8655 -34.000945 32.36741 -109.27616 -25.094088 -1962.8655 0 1775600 -1962.8655 -1962.8655 8.258699 33.443901 3.6926308 -12.360434 -1962.8655 0 1775696 -1962.8655 -1962.8655 1.0596865 1.5594637 0.27316924 1.3464266 -1962.8655 0 Loop time of 0.789485 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 = -1962.80794124 -1962.86551634 -1962.86551634 Force two-norm initial, final = 12.9454 0.0018605 Force max component initial, final = 12.3878 0.00135695 Final line search alpha, max atom move = 1 0.00135695 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48224 | 0.48224 | 0.48224 | 0.0 | 61.08 Neigh | 0.21266 | 0.21266 | 0.21266 | 0.0 | 26.94 Comm | 0.033126 | 0.033126 | 0.033126 | 0.0 | 4.20 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.05 Other | | 0.06099 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1775696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775696 -1963.7255 -1963.7255 -5285.6958 1086.4751 -392.93678 -16550.626 -1963.7255 0 1775700 -1963.7719 -1963.7719 6569.636 9058.2027 13212.416 -2561.7112 -1963.7719 0 1775800 -1963.8049 -1963.8049 336.24181 6.8203412 910.55046 91.354636 -1963.8049 0 1775900 -1963.8058 -1963.8058 9.4051166 8.3269026 7.8522878 12.036159 -1963.8058 0 1776000 -1963.8058 -1963.8058 3.1188336 0.81096329 6.6423293 1.9032082 -1963.8058 0 1776100 -1963.8058 -1963.8058 -0.79656531 -1.9177378 -1.8550657 1.3831075 -1963.8058 0 1776200 -1963.8058 -1963.8058 0.20621451 0.23005778 0.24486993 0.14371581 -1963.8058 0 1776300 -1963.8058 -1963.8058 0.011686548 0.076553759 -0.05284524 0.011351125 -1963.8058 0 1776400 -1963.8058 -1963.8058 -0.0082258754 -0.020824887 0.078371464 -0.082224203 -1963.8058 0 1776485 -1963.8058 -1963.8058 3.2163953e-05 -0.00016446103 0.0001321451 0.00012880779 -1963.8058 0 Loop time of 1.6324 on 1 procs for 789 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 = -1963.72554449 -1963.80582862 -1963.80582862 Force two-norm initial, final = 15.0614 2.1569e-07 Force max component initial, final = 14.4019 1.4304e-07 Final line search alpha, max atom move = 1 1.4304e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0908 | 1.0908 | 1.0908 | 0.0 | 66.82 Neigh | 0.34409 | 0.34409 | 0.34409 | 0.0 | 21.08 Comm | 0.059134 | 0.059134 | 0.059134 | 0.0 | 3.62 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.1374 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 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 : 1776485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776485 -1964.8015 -1964.8015 -6129.9358 889.42465 -426.70821 -18852.524 -1964.8015 0 1776500 -1964.8887 -1964.8887 4772.5569 4706.0114 2566.7775 7044.882 -1964.8887 0 1776600 -1964.9072 -1964.9072 78.459952 609.43731 -1040.9057 666.84826 -1964.9072 0 1776700 -1964.9075 -1964.9075 13.18913 30.369215 1.8384297 7.3597452 -1964.9075 0 1776800 -1964.9075 -1964.9075 -51.386328 -26.997992 25.115513 -152.27651 -1964.9075 0 1776900 -1964.9076 -1964.9076 -4.5504587 -7.5894535 -1.5496851 -4.5122375 -1964.9076 0 1776945 -1964.9076 -1964.9076 0.21080153 0.14337164 0.18400483 0.30502813 -1964.9076 0 Loop time of 1.93474 on 1 procs for 460 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 = -1964.80148593 -1964.90755067 -1964.90755067 Force two-norm initial, final = 17.1398 0.000363818 Force max component initial, final = 16.398 0.000265318 Final line search alpha, max atom move = 1 0.000265318 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2379 | 1.2379 | 1.2379 | 0.0 | 63.98 Neigh | 0.43572 | 0.43572 | 0.43572 | 0.0 | 22.52 Comm | 0.092978 | 0.092978 | 0.092978 | 0.0 | 4.81 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.03 Other | | 0.1674 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 230 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 : 1776945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776945 -1966.0278 -1966.0278 -6787.7581 701.23814 -314.28654 -20750.226 -1966.0278 0 1777000 -1966.1537 -1966.1537 1079.6873 757.92584 2076.5274 404.60871 -1966.1537 0 1777100 -1966.1584 -1966.1584 -237.66783 -459.01714 -384.5538 130.56744 -1966.1584 0 1777200 -1966.1588 -1966.1588 -53.253462 -56.531659 -67.75028 -35.478446 -1966.1588 0 1777300 -1966.1588 -1966.1588 -5.2090145 -6.6656741 -4.6081712 -4.3531981 -1966.1588 0 1777400 -1966.1588 -1966.1588 -0.79488558 -0.71704156 -1.5063043 -0.16131084 -1966.1588 0 1777500 -1966.1588 -1966.1588 0.025666215 0.01967871 0.030750763 0.026569173 -1966.1588 0 1777600 -1966.1588 -1966.1588 0.0004495309 0.00029629953 0.00016145087 0.00089084229 -1966.1588 0 1777700 -1966.1588 -1966.1588 4.5925252e-06 5.2150411e-06 5.193844e-06 3.3686904e-06 -1966.1588 0 1777747 -1966.1588 -1966.1588 2.6848666e-08 9.958915e-09 4.8389492e-08 2.219759e-08 -1966.1588 0 Loop time of 2.52626 on 1 procs for 802 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 = -1966.02782217 -1966.15877259 -1966.15877259 Force two-norm initial, final = 18.8579 9.36105e-11 Force max component initial, final = 18.0397 4.20486e-11 Final line search alpha, max atom move = 1 4.20486e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6816 | 1.6816 | 1.6816 | 0.0 | 66.57 Neigh | 0.49902 | 0.49902 | 0.49902 | 0.0 | 19.75 Comm | 0.092678 | 0.092678 | 0.092678 | 0.0 | 3.67 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.04 Other | | 0.2518 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 201 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 : 1777747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777747 -1967.374 -1967.374 -7214.1663 367.37326 -209.65659 -21800.216 -1967.374 0 1777800 -1967.5152 -1967.5152 -1678.4456 -556.15255 -3664.9416 -814.24258 -1967.5152 0 1777900 -1967.5222 -1967.5222 -330.90343 -576.13528 -541.25511 124.68009 -1967.5222 0 1778000 -1967.5224 -1967.5224 -11.689813 -16.883372 -17.683123 -0.50294294 -1967.5224 0 1778100 -1967.5224 -1967.5224 1.1842037 3.5473283 -3.1792453 3.1845282 -1967.5224 0 1778200 -1967.5224 -1967.5224 1.2573245 5.5017984 14.581026 -16.310851 -1967.5224 0 1778300 -1967.5224 -1967.5224 0.56261431 0.33068958 0.62409691 0.73305644 -1967.5224 0 1778400 -1967.5224 -1967.5224 0.058805818 0.10215424 0.20937665 -0.13511343 -1967.5224 0 1778500 -1967.5224 -1967.5224 -0.012294888 -0.013699623 -0.011159583 -0.012025459 -1967.5224 0 1778600 -1967.5224 -1967.5224 -0.0058316547 -0.01586015 0.01641029 -0.018045104 -1967.5224 0 1778650 -1967.5224 -1967.5224 -0.0032979663 -0.0082161515 -0.0017074116 2.9664404e-05 -1967.5224 0 Loop time of 3.2343 on 1 procs for 903 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 = -1967.37396754 -1967.52238255 -1967.52238255 Force two-norm initial, final = 19.8254 9.6246e-06 Force max component initial, final = 18.9424 7.13436e-06 Final line search alpha, max atom move = 1 7.13436e-06 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1614 | 2.1614 | 2.1614 | 0.0 | 66.83 Neigh | 0.5427 | 0.5427 | 0.5427 | 0.0 | 16.78 Comm | 0.1842 | 0.1842 | 0.1842 | 0.0 | 5.70 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.021074 | 0.021074 | 0.021074 | 0.0 | 0.65 Other | | 0.3247 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1778650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778650 -1968.7751 -1968.7751 -7344.9405 -230.38824 44.179347 -21848.613 -1968.7751 0 1778700 -1968.9191 -1968.9191 -163.10312 -177.14793 -143.92101 -168.24043 -1968.9191 0 1778800 -1968.9266 -1968.9266 -8.2746618 144.44858 34.001167 -203.27374 -1968.9266 0 1778900 -1968.9267 -1968.9267 6.5385726 6.3804319 6.6720568 6.5632293 -1968.9267 0 1779000 -1968.9267 -1968.9267 23.047189 33.89477 38.639227 -3.3924297 -1968.9267 0 1779100 -1968.9267 -1968.9267 -1.77676 0.45232021 -1.862742 -3.9198581 -1968.9267 0 1779200 -1968.9267 -1968.9267 1.8406998 2.3041069 0.25272356 2.9652689 -1968.9267 0 1779300 -1968.9267 -1968.9267 0.0095839689 0.034721673 -0.013427337 0.007457571 -1968.9267 0 1779400 -1968.9267 -1968.9267 0.0012512307 0.01288815 -0.00403667 -0.005097788 -1968.9267 0 1779500 -1968.9267 -1968.9267 -0.0075172323 -0.0043750735 -0.0062879474 -0.011888676 -1968.9267 0 1779600 -1968.9267 -1968.9267 -7.9128536e-06 -7.6733598e-05 2.1141431e-05 3.1853606e-05 -1968.9267 0 1779700 -1968.9267 -1968.9267 1.1374508e-05 1.8253015e-05 3.9782827e-06 1.1892227e-05 -1968.9267 0 1779786 -1968.9267 -1968.9267 1.1547042e-06 1.4071828e-06 2.4184349e-06 -3.6150517e-07 -1968.9267 0 Loop time of 4.0429 on 1 procs for 1136 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 = -1968.77505881 -1968.92667252 -1968.92667252 Force two-norm initial, final = 19.8828 2.47536e-09 Force max component initial, final = 18.974 2.09922e-09 Final line search alpha, max atom move = 1 2.09922e-09 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9509 | 2.9509 | 2.9509 | 0.0 | 72.99 Neigh | 0.49505 | 0.49505 | 0.49505 | 0.0 | 12.24 Comm | 0.22184 | 0.22184 | 0.22184 | 0.0 | 5.49 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.03 Other | | 0.3735 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 244 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 : 1779786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779786 -1970.1189 -1970.1189 -6947.0834 -1070.5734 483.63708 -20254.314 -1970.1189 0 1779800 -1970.2247 -1970.2247 -1581.2498 -5582.1558 4032.7691 -3194.3628 -1970.2247 0 1779900 -1970.2497 -1970.2497 22.387437 63.894 234.47235 -231.20404 -1970.2497 0 1780000 -1970.2504 -1970.2504 129.50808 317.26626 -85.36417 156.62214 -1970.2504 0 1780100 -1970.2504 -1970.2504 -5.7811919 18.062673 -26.149472 -9.2567771 -1970.2504 0 1780200 -1970.2504 -1970.2504 -1.3925193 -2.6077258 0.64003465 -2.2098669 -1970.2504 0 1780300 -1970.2504 -1970.2504 0.085741665 0.17225553 -0.34282819 0.42779765 -1970.2504 0 1780400 -1970.2504 -1970.2504 0.050912216 0.0048182682 -0.029455995 0.17737438 -1970.2504 0 1780500 -1970.2504 -1970.2504 -0.13397066 -0.1125718 -0.12560469 -0.1637355 -1970.2504 0 1780600 -1970.2504 -1970.2504 -0.00020509731 -0.00060968832 0.00016768552 -0.00017328913 -1970.2504 0 1780673 -1970.2504 -1970.2504 6.7435035e-06 8.748105e-06 6.3736306e-06 5.108775e-06 -1970.2504 0 Loop time of 3.14373 on 1 procs for 887 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 = -1970.11892935 -1970.25043108 -1970.25043108 Force two-norm initial, final = 18.4717 1.04386e-08 Force max component initial, final = 17.58 7.58854e-09 Final line search alpha, max atom move = 1 7.58854e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2468 | 2.2468 | 2.2468 | 0.0 | 71.47 Neigh | 0.55713 | 0.55713 | 0.55713 | 0.0 | 17.72 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 3.25 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.03 Other | | 0.2364 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 254 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 : 1780673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780673 -1971.2389 -1971.2389 -5767.9617 -2069.344 1107.3127 -16341.854 -1971.2389 0 1780700 -1971.3157 -1971.3157 607.02349 1229.7232 0.52695886 590.82031 -1971.3157 0 1780800 -1971.324 -1971.324 -21.280488 -42.629648 166.52428 -187.73609 -1971.324 0 1780900 -1971.324 -1971.324 -6.6553434 -10.077019 -4.8078984 -5.0811122 -1971.324 0 1781000 -1971.3241 -1971.3241 -1.7122434 -3.5425852 -5.040565 3.4464199 -1971.3241 0 1781100 -1971.3241 -1971.3241 -0.028243877 0.10279722 0.041441857 -0.2289707 -1971.3241 0 1781200 -1971.3241 -1971.3241 -0.032257233 -0.28943918 0.22185999 -0.029192511 -1971.3241 0 1781300 -1971.3241 -1971.3241 0.58461684 0.52772085 0.6359887 0.59014097 -1971.3241 0 1781400 -1971.3241 -1971.3241 0.60833497 0.49821683 0.25029533 1.0764927 -1971.3241 0 1781500 -1971.3241 -1971.3241 -4.7831518e-05 -0.010873773 0.0016222773 0.0091080016 -1971.3241 0 1781600 -1971.3241 -1971.3241 -0.00010375456 -3.9091106e-05 -8.6848801e-05 -0.00018532377 -1971.3241 0 1781700 -1971.3241 -1971.3241 1.2965254e-06 -1.3126223e-06 4.3424109e-06 8.5978756e-07 -1971.3241 0 1781800 -1971.3241 -1971.3241 3.7223204e-07 5.3037934e-07 2.7949852e-07 3.0681828e-07 -1971.3241 0 1781869 -1971.3241 -1971.3241 -5.304102e-08 -3.2399166e-08 2.0397469e-08 -1.4712136e-07 -1971.3241 0 Loop time of 3.40405 on 1 procs for 1196 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 = -1971.23893932 -1971.32405172 -1971.32405172 Force two-norm initial, final = 15.0326 1.44915e-10 Force max component initial, final = 14.1773 1.27644e-10 Final line search alpha, max atom move = 1 1.27644e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6229 | 2.6229 | 2.6229 | 0.0 | 77.05 Neigh | 0.36042 | 0.36042 | 0.36042 | 0.0 | 10.59 Comm | 0.074585 | 0.074585 | 0.074585 | 0.0 | 2.19 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.04 Other | | 0.3445 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 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 : 1781869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781869 -1971.9409 -1971.9409 -3512.3659 -2818.5812 2155.904 -9874.4206 -1971.9409 0 1781900 -1971.969 -1971.969 -457.19594 -871.30297 -167.41807 -332.86678 -1971.969 0 1782000 -1971.9714 -1971.9714 141.22664 314.96418 154.47257 -45.756833 -1971.9714 0 1782100 -1971.9717 -1971.9717 -19.370163 15.914798 -56.28093 -17.744356 -1971.9717 0 1782200 -1971.9717 -1971.9717 -7.4173295 -23.613383 4.6321481 -3.2707542 -1971.9717 0 1782300 -1971.9717 -1971.9717 -0.14284807 -0.092448621 -0.14415241 -0.19194318 -1971.9717 0 1782400 -1971.9717 -1971.9717 -0.022395151 -0.013714201 -0.015438117 -0.038033137 -1971.9717 0 1782500 -1971.9717 -1971.9717 -5.3119115e-05 -6.0760806e-05 -7.2589436e-05 -2.6007102e-05 -1971.9717 0 1782600 -1971.9717 -1971.9717 -1.9327559e-07 -5.5084708e-07 -1.6799568e-08 -1.218012e-08 -1971.9717 0 1782636 -1971.9717 -1971.9717 -1.2231542e-07 -1.5798354e-07 -1.0479115e-07 -1.0417157e-07 -1971.9717 0 Loop time of 2.01121 on 1 procs for 767 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 = -1971.94090303 -1971.97167429 -1971.97167429 Force two-norm initial, final = 9.52246 2.7875e-10 Force max component initial, final = 8.56324 1.36981e-10 Final line search alpha, max atom move = 1 1.36981e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 72.54 Neigh | 0.28352 | 0.28352 | 0.28352 | 0.0 | 14.10 Comm | 0.072908 | 0.072908 | 0.072908 | 0.0 | 3.63 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.04 Other | | 0.1947 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 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 : 1782636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782636 -1972.0989 -1972.0989 -822.93736 -3662.0039 3112.1488 -1918.957 -1972.0989 0 1782700 -1972.1003 -1972.1003 -8.5454203 51.258742 -15.756103 -61.1389 -1972.1003 0 1782800 -1972.1004 -1972.1004 -2.1016212 -2.3355307 -1.8948498 -2.074483 -1972.1004 0 1782900 -1972.1004 -1972.1004 0.038739555 0.041117666 -0.14811324 0.22321424 -1972.1004 0 1782973 -1972.1004 -1972.1004 0.3973118 0.44431017 -0.15486411 0.90248935 -1972.1004 0 Loop time of 0.777827 on 1 procs for 337 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 = -1972.09887333 -1972.10036226 -1972.10036226 Force two-norm initial, final = 4.51952 0.000966872 Force max component initial, final = 3.17505 0.000782482 Final line search alpha, max atom move = 1 0.000782482 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54398 | 0.54398 | 0.54398 | 0.0 | 69.94 Neigh | 0.15362 | 0.15362 | 0.15362 | 0.0 | 19.75 Comm | 0.02505 | 0.02505 | 0.02505 | 0.0 | 3.22 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.05 Other | | 0.05474 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 Neighbor list builds = 100 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 : 1782973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782973 -1971.7411 -1971.7411 1876.0385 -4003.9254 3817.6839 5814.357 -1971.7411 0 1783000 -1971.7508 -1971.7508 -129.17043 -71.218514 -150.95838 -165.3344 -1971.7508 0 1783100 -1971.7516 -1971.7516 24.863905 28.599605 33.886326 12.105783 -1971.7516 0 1783200 -1971.7516 -1971.7516 -9.8793562 -7.7428832 -16.148741 -5.7464442 -1971.7516 0 1783300 -1971.7516 -1971.7516 0.40529444 0.34233589 0.4694834 0.40406403 -1971.7516 0 1783400 -1971.7516 -1971.7516 -0.13446946 -0.065485318 -0.28269685 -0.055226201 -1971.7516 0 1783500 -1971.7516 -1971.7516 -0.043996098 -0.085946667 0.038283057 -0.084324685 -1971.7516 0 1783600 -1971.7516 -1971.7516 -0.010828755 0.022073648 -0.041441384 -0.013118529 -1971.7516 0 1783700 -1971.7516 -1971.7516 -0.001209761 -0.015796242 0.014097503 -0.0019305435 -1971.7516 0 1783800 -1971.7516 -1971.7516 2.1738327e-05 7.2532537e-06 3.9578888e-05 1.8382839e-05 -1971.7516 0 1783835 -1971.7516 -1971.7516 6.7783908e-07 5.3133369e-07 1.0472545e-06 4.5492906e-07 -1971.7516 0 Loop time of 2.77702 on 1 procs for 862 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 = -1971.74114413 -1971.75161488 -1971.75161488 Force two-norm initial, final = 7.15774 1.34022e-09 Force max component initial, final = 5.04095 9.07915e-10 Final line search alpha, max atom move = 1 9.07915e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0942 | 2.0942 | 2.0942 | 0.0 | 75.41 Neigh | 0.23685 | 0.23685 | 0.23685 | 0.0 | 8.53 Comm | 0.11726 | 0.11726 | 0.11726 | 0.0 | 4.22 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.015429 | 0.015429 | 0.015429 | 0.0 | 0.56 Other | | 0.313 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 Neighbor list builds = 160 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 : 1783835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783835 -1971.0354 -1971.0354 4033.0907 -3773.2698 4187.122 11685.42 -1971.0354 0 1783900 -1971.0723 -1971.0723 -668.06611 -932.27994 -871.56839 -200.34999 -1971.0723 0 1784000 -1971.0734 -1971.0734 37.754222 110.53664 -27.004871 29.730892 -1971.0734 0 1784100 -1971.0734 -1971.0734 -4.7306949 -9.3579361 -16.746758 11.91261 -1971.0734 0 1784200 -1971.0734 -1971.0734 -1.9037215 -1.4385862 -2.3059173 -1.966661 -1971.0734 0 1784300 -1971.0734 -1971.0734 -0.0023633714 -0.019138803 -0.019026431 0.03107512 -1971.0734 0 1784400 -1971.0734 -1971.0734 -2.8066386e-05 7.961232e-05 -8.4685015e-05 -7.9126464e-05 -1971.0734 0 1784500 -1971.0734 -1971.0734 5.3766663e-07 -1.1180613e-08 1.1263191e-06 4.9786141e-07 -1971.0734 0 1784524 -1971.0734 -1971.0734 5.8157834e-08 -6.0098464e-07 5.1302346e-07 2.6243468e-07 -1971.0734 0 Loop time of 1.61587 on 1 procs for 689 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 = -1971.03543359 -1971.07336571 -1971.07336571 Force two-norm initial, final = 11.7277 1.24861e-09 Force max component initial, final = 10.1322 5.21323e-10 Final line search alpha, max atom move = 1 5.21323e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 66.38 Neigh | 0.2887 | 0.2887 | 0.2887 | 0.0 | 17.87 Comm | 0.092077 | 0.092077 | 0.092077 | 0.0 | 5.70 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.05 Other | | 0.1615 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 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 : 1784524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784524 -1971.7696 -1971.7696 -4024.7692 -762.36952 -28.418351 -11283.52 -1971.7696 0 1784600 -1971.809 -1971.809 -120.01357 -377.56632 12.600428 4.9251882 -1971.809 0 1784700 -1971.8095 -1971.8095 -19.799996 -9.4650341 -61.206405 11.271452 -1971.8095 0 1784800 -1971.8095 -1971.8095 8.8499301 2.5363292 33.153341 -9.1398802 -1971.8095 0 1784900 -1971.8095 -1971.8095 -0.26487554 3.5234907 -8.3755123 4.057395 -1971.8095 0 1785000 -1971.8095 -1971.8095 0.95762007 -1.9312626 3.1413903 1.6627325 -1971.8095 0 1785100 -1971.8095 -1971.8095 0.62150888 0.7650839 0.1370498 0.96239295 -1971.8095 0 1785200 -1971.8095 -1971.8095 -0.33631828 0.69582732 0.064320271 -1.7691024 -1971.8095 0 1785300 -1971.8095 -1971.8095 0.022090069 -0.33694696 0.17758533 0.22563184 -1971.8095 0 1785400 -1971.8095 -1971.8095 0.029803032 0.042871132 0.069379777 -0.022841812 -1971.8095 0 1785500 -1971.8095 -1971.8095 0.017389573 0.061746335 -0.0081152381 -0.0014623786 -1971.8095 0 1785600 -1971.8095 -1971.8095 0.0026059145 -0.0042738892 0.011205027 0.00088660584 -1971.8095 0 1785700 -1971.8095 -1971.8095 6.4922774e-08 1.3159275e-05 1.795197e-05 -3.0916476e-05 -1971.8095 0 1785759 -1971.8095 -1971.8095 -1.2933741e-06 -2.0273917e-06 -6.4849594e-07 -1.2042346e-06 -1971.8095 0 Loop time of 3.43554 on 1 procs for 1235 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 = -1971.76962405 -1971.80953823 -1971.80953823 Force two-norm initial, final = 10.3119 2.12549e-09 Force max component initial, final = 9.78594 1.75785e-09 Final line search alpha, max atom move = 1 1.75785e-09 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7212 | 2.7212 | 2.7212 | 0.0 | 79.21 Neigh | 0.29921 | 0.29921 | 0.29921 | 0.0 | 8.71 Comm | 0.095653 | 0.095653 | 0.095653 | 0.0 | 2.78 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.04 Other | | 0.3178 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 228 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 : 1785759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785759 -1970.9998 -1970.9998 4692.6386 -3906.2563 4630.3292 13353.843 -1970.9998 0 1785800 -1971.0438 -1971.0438 -247.61982 -343.69483 -312.96838 -86.196236 -1971.0438 0 1785900 -1971.0474 -1971.0474 -79.833039 -8.0590352 -272.74179 41.301709 -1971.0474 0 1786000 -1971.0474 -1971.0474 -26.773208 41.067736 -87.548778 -33.838583 -1971.0474 0 1786100 -1971.0474 -1971.0474 11.607713 22.432735 11.392795 0.9976082 -1971.0474 0 1786200 -1971.0474 -1971.0474 -3.6651335 -1.4513651 -5.305029 -4.2390064 -1971.0474 0 1786300 -1971.0474 -1971.0474 -1.6074717 -1.427095 -6.3792917 2.9839717 -1971.0474 0 1786400 -1971.0474 -1971.0474 0.41169644 0.89190801 -0.15358415 0.49676547 -1971.0474 0 1786500 -1971.0474 -1971.0474 0.088800346 0.37516881 -0.18960897 0.080841197 -1971.0474 0 1786600 -1971.0474 -1971.0474 -0.0010150476 -0.0042525267 -0.0022425584 0.0034499424 -1971.0474 0 1786700 -1971.0474 -1971.0474 -4.1827989e-06 -0.00010686695 0.00011801508 -2.3696519e-05 -1971.0474 0 1786800 -1971.0474 -1971.0474 -4.0797068e-07 -4.3293281e-07 -6.0224276e-07 -1.8873647e-07 -1971.0474 0 1786894 -1971.0474 -1971.0474 1.4381532e-08 -2.9427669e-08 5.1990133e-08 2.0582131e-08 -1971.0474 0 Loop time of 4.20393 on 1 procs for 1135 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 = -1970.99979376 -1971.04741014 -1971.04741014 Force two-norm initial, final = 13.2491 9.96681e-11 Force max component initial, final = 11.5785 4.50847e-11 Final line search alpha, max atom move = 1 4.50847e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1102 | 3.1102 | 3.1102 | 0.0 | 73.98 Neigh | 0.56965 | 0.56965 | 0.56965 | 0.0 | 13.55 Comm | 0.15882 | 0.15882 | 0.15882 | 0.0 | 3.78 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.03 Other | | 0.3637 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60202 ave 60202 max 60202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60202 Ave neighs/atom = 518.983 Neighbor list builds = 285 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 : 1786894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786894 -1970.1715 -1970.1715 5017.5251 -3444.806 4182.2909 14315.09 -1970.1715 0 1786900 -1970.2087 -1970.2087 262.61265 -1629.6494 3426.5886 -1009.1012 -1970.2087 0 1787000 -1970.226 -1970.226 -480.40125 179.77678 -427.78675 -1193.1938 -1970.226 0 1787100 -1970.2262 -1970.2262 -40.133862 -102.62624 -62.387415 44.612066 -1970.2262 0 1787200 -1970.2262 -1970.2262 -3.1156114 -4.9477215 -1.2129977 -3.186115 -1970.2262 0 1787300 -1970.2262 -1970.2262 0.68504088 3.2726476 -0.4627695 -0.75475545 -1970.2262 0 1787400 -1970.2262 -1970.2262 -0.0092580093 0.018236953 -0.073220406 0.027209425 -1970.2262 0 1787500 -1970.2262 -1970.2262 0.016764068 0.013650529 -0.023462161 0.060103835 -1970.2262 0 1787600 -1970.2262 -1970.2262 -0.00089589779 -0.00086892768 -0.0010283825 -0.0007903832 -1970.2262 0 1787700 -1970.2262 -1970.2262 4.3602476e-07 -1.8447856e-07 6.0535143e-07 8.8720142e-07 -1970.2262 0 1787766 -1970.2262 -1970.2262 4.2816999e-09 1.5618706e-08 1.4516845e-08 -1.7290452e-08 -1970.2262 0 Loop time of 2.54583 on 1 procs for 872 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 = -1970.1714561 -1970.22623916 -1970.22623916 Force two-norm initial, final = 13.8746 5.49928e-11 Force max component initial, final = 12.4153 1.49949e-11 Final line search alpha, max atom move = 1 1.49949e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7145 | 1.7145 | 1.7145 | 0.0 | 67.34 Neigh | 0.46061 | 0.46061 | 0.46061 | 0.0 | 18.09 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 4.19 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.04 Other | | 0.2629 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1787766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787766 -1969.4013 -1969.4013 4872.7428 -2849.2757 3632.5464 13834.958 -1969.4013 0 1787800 -1969.448 -1969.448 -1638.104 -433.73097 -1233.9006 -3246.6804 -1969.448 0 1787900 -1969.4509 -1969.4509 -138.72275 -193.794 9.0343983 -231.40865 -1969.4509 0 1788000 -1969.4509 -1969.4509 6.7336037 25.110496 -8.8847346 3.9750497 -1969.4509 0 1788100 -1969.4509 -1969.4509 3.7614439 3.4201085 0.50561623 7.3586069 -1969.4509 0 1788200 -1969.4509 -1969.4509 0.21399901 0.37410824 0.081215165 0.18667362 -1969.4509 0 1788300 -1969.4509 -1969.4509 0.43574601 0.54739501 0.29483478 0.46500823 -1969.4509 0 1788400 -1969.4509 -1969.4509 0.14672446 0.25562154 -0.059692854 0.24424469 -1969.4509 0 1788453 -1969.4509 -1969.4509 0.014781983 0.058388286 0.42287304 -0.43691538 -1969.4509 0 Loop time of 1.61848 on 1 procs for 687 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 = -1969.40131823 -1969.45092073 -1969.45092073 Force two-norm initial, final = 13.2175 0.000690068 Force max component initial, final = 12.0023 0.000379023 Final line search alpha, max atom move = 1 0.000379023 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1616 | 1.1616 | 1.1616 | 0.0 | 71.77 Neigh | 0.23982 | 0.23982 | 0.23982 | 0.0 | 14.82 Comm | 0.065902 | 0.065902 | 0.065902 | 0.0 | 4.07 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.05 Other | | 0.1502 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 1788453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788453 -1968.7457 -1968.7457 4128.2691 -2342.4342 2916.1852 11811.056 -1968.7457 0 1788500 -1968.781 -1968.781 -912.28746 -734.20626 -673.14728 -1329.5088 -1968.781 0 1788600 -1968.7825 -1968.7825 -2.7052579 -12.97748 5.0990706 -0.2373647 -1968.7825 0 1788700 -1968.7825 -1968.7825 -3.9117729 1.4601583 -12.62257 -0.57290671 -1968.7825 0 1788800 -1968.7825 -1968.7825 4.4199077 4.0246524 5.6427092 3.5923615 -1968.7825 0 1788900 -1968.7825 -1968.7825 -0.014785206 -0.024674467 -0.0045923336 -0.015088817 -1968.7825 0 1788988 -1968.7825 -1968.7825 -2.2181948e-05 -4.1413003e-05 4.752443e-06 -2.9885283e-05 -1968.7825 0 Loop time of 1.38543 on 1 procs for 535 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 = -1968.74574649 -1968.78250101 -1968.78250101 Force two-norm initial, final = 11.2393 6.7809e-08 Force max component initial, final = 10.2495 3.59492e-08 Final line search alpha, max atom move = 1 3.59492e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91962 | 0.91962 | 0.91962 | 0.0 | 66.38 Neigh | 0.30806 | 0.30806 | 0.30806 | 0.0 | 22.24 Comm | 0.074895 | 0.074895 | 0.074895 | 0.0 | 5.41 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.04 Other | | 0.08219 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 1788988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788988 -1968.2326 -1968.2326 3341.4792 -1636.2324 2243.8313 9416.8387 -1968.2326 0 1789000 -1968.2512 -1968.2512 -455.6538 -1341.7762 268.64402 -293.82918 -1968.2512 0 1789100 -1968.2557 -1968.2557 -140.94486 3.6115582 -275.37587 -151.07026 -1968.2557 0 1789200 -1968.2558 -1968.2558 -17.325548 -27.961485 -34.543066 10.527906 -1968.2558 0 1789300 -1968.2558 -1968.2558 12.215381 12.950864 9.0946584 14.60062 -1968.2558 0 1789400 -1968.2558 -1968.2558 5.0296378 6.6617333 7.2956195 1.1315604 -1968.2558 0 1789500 -1968.2558 -1968.2558 0.37423579 -0.12003175 0.38331687 0.85942225 -1968.2558 0 1789600 -1968.2558 -1968.2558 0.036133282 -0.10111769 0.10501396 0.10450357 -1968.2558 0 1789700 -1968.2558 -1968.2558 0.041496451 0.042287288 0.042644567 0.039557497 -1968.2558 0 1789800 -1968.2558 -1968.2558 -0.0002917871 0.0003396518 0.0027870081 -0.0040020212 -1968.2558 0 1789900 -1968.2558 -1968.2558 -0.00011109951 -0.0018808284 -0.00031619625 0.0018637261 -1968.2558 0 1790000 -1968.2558 -1968.2558 0.00013231789 -0.00047097804 0.0012191801 -0.00035124838 -1968.2558 0 1790100 -1968.2558 -1968.2558 2.5387035e-05 2.4735381e-05 2.6598385e-05 2.4827338e-05 -1968.2558 0 1790188 -1968.2558 -1968.2558 3.8451269e-07 3.2569729e-07 3.469699e-07 4.8087087e-07 -1968.2558 0 Loop time of 2.94612 on 1 procs for 1200 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 = -1968.23259875 -1968.25576229 -1968.25576229 Force two-norm initial, final = 8.90128 5.90737e-10 Force max component initial, final = 8.17384 4.1739e-10 Final line search alpha, max atom move = 1 4.1739e-10 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3882 | 2.3882 | 2.3882 | 0.0 | 81.06 Neigh | 0.20707 | 0.20707 | 0.20707 | 0.0 | 7.03 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 3.69 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.01 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.04 Other | | 0.2404 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60036 ave 60036 max 60036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60036 Ave neighs/atom = 517.552 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 : 1790188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790188 -1967.8765 -1967.8765 2278.8949 -1197.9282 1522.0219 6512.5909 -1967.8765 0 1790200 -1967.8856 -1967.8856 -521.91789 -955.23049 226.07378 -836.59696 -1967.8856 0 1790300 -1967.8878 -1967.8878 -49.068086 -29.85543 -76.430925 -40.917903 -1967.8878 0 1790400 -1967.8878 -1967.8878 -3.7712549 -0.38658075 -2.2424508 -8.684733 -1967.8878 0 1790500 -1967.8878 -1967.8878 10.478999 1.8642102 -1.4558666 31.028653 -1967.8878 0 1790600 -1967.8878 -1967.8878 0.058628611 0.099301418 0.040998943 0.035585471 -1967.8878 0 1790602 -1967.8878 -1967.8878 0.028371211 -0.089658192 0.0028043187 0.17196751 -1967.8878 0 Loop time of 1.21466 on 1 procs for 414 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.87653923 -1967.88783859 -1967.88783859 Force two-norm initial, final = 6.16189 0.000175137 Force max component initial, final = 5.65412 0.000149297 Final line search alpha, max atom move = 1 0.000149297 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84773 | 0.84773 | 0.84773 | 0.0 | 69.79 Neigh | 0.15815 | 0.15815 | 0.15815 | 0.0 | 13.02 Comm | 0.044977 | 0.044977 | 0.044977 | 0.0 | 3.70 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.04 Other | | 0.1632 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1790602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790602 -1967.6833 -1967.6833 1213.1467 -680.3051 779.52919 3540.2161 -1967.6833 0 1790700 -1967.6867 -1967.6867 -20.729395 -27.130336 4.6762046 -39.734054 -1967.6867 0 1790800 -1967.6867 -1967.6867 0.22252453 0.058139974 -3.2607163 3.8701499 -1967.6867 0 1790900 -1967.6867 -1967.6867 -0.33663887 -0.70722063 0.024111243 -0.32680723 -1967.6867 0 1791000 -1967.6867 -1967.6867 -0.013984009 0.061857033 -0.2863173 0.18250824 -1967.6867 0 1791100 -1967.6867 -1967.6867 -0.064634516 -0.10003047 -0.026989089 -0.066883986 -1967.6867 0 1791200 -1967.6867 -1967.6867 -1.3422697e-05 -1.4676777e-05 -6.1180091e-05 3.5588777e-05 -1967.6867 0 1791300 -1967.6867 -1967.6867 1.6890259e-06 8.2187205e-06 -1.0775544e-05 7.623901e-06 -1967.6867 0 1791331 -1967.6867 -1967.6867 -2.6937787e-07 -6.279602e-08 -1.0098394e-07 -6.4435366e-07 -1967.6867 0 Loop time of 1.69873 on 1 procs for 729 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 = -1967.68332215 -1967.68672118 -1967.68672118 Force two-norm initial, final = 3.34586 9.9461e-10 Force max component initial, final = 3.074 5.59494e-10 Final line search alpha, max atom move = 1 5.59494e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2154 | 1.2154 | 1.2154 | 0.0 | 71.55 Neigh | 0.2585 | 0.2585 | 0.2585 | 0.0 | 15.22 Comm | 0.10611 | 0.10611 | 0.10611 | 0.0 | 6.25 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.05 Other | | 0.1177 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1791331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791331 -1967.6543 -1967.6543 203.09087 -105.49519 131.37332 583.39448 -1967.6543 0 1791400 -1967.6544 -1967.6544 24.959105 -1.125387 42.583001 33.4197 -1967.6544 0 1791500 -1967.6544 -1967.6544 -12.299723 -3.52623 -18.303263 -15.069677 -1967.6544 0 1791600 -1967.6544 -1967.6544 -0.020596472 0.011226117 -0.037263648 -0.035751885 -1967.6544 0 1791700 -1967.6544 -1967.6544 0.00088048956 -0.002232179 -0.0014031754 0.006276823 -1967.6544 0 1791800 -1967.6544 -1967.6544 7.472349e-07 8.285119e-07 4.7664477e-07 9.3654802e-07 -1967.6544 0 1791885 -1967.6544 -1967.6544 9.6479276e-08 1.4268065e-07 2.2049536e-07 -7.3738182e-08 -1967.6544 0 Loop time of 1.36013 on 1 procs for 554 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 = -1967.65432157 -1967.65441727 -1967.65441727 Force two-norm initial, final = 0.551605 2.81139e-10 Force max component initial, final = 0.506607 1.91475e-10 Final line search alpha, max atom move = 1 1.91475e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99641 | 0.99641 | 0.99641 | 0.0 | 73.26 Neigh | 0.10172 | 0.10172 | 0.10172 | 0.0 | 7.48 Comm | 0.033883 | 0.033883 | 0.033883 | 0.0 | 2.49 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.04 Other | | 0.2274 | | | 16.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1791885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791885 -1967.7898 -1967.7898 -840.52642 400.1796 -529.69711 -2392.0617 -1967.7898 0 1791900 -1967.7911 -1967.7911 -103.35091 27.246806 -208.89863 -128.4009 -1967.7911 0 1792000 -1967.7913 -1967.7913 -19.702992 -19.097098 -43.926746 3.914867 -1967.7913 0 1792100 -1967.7913 -1967.7913 -0.055828084 0.072903519 0.32052252 -0.56091029 -1967.7913 0 1792200 -1967.7913 -1967.7913 0.51604292 -0.0040922715 0.87953188 0.67268915 -1967.7913 0 1792300 -1967.7913 -1967.7913 0.1892361 0.33017908 -0.63211699 0.86964622 -1967.7913 0 1792400 -1967.7913 -1967.7913 -0.00030633103 0.0041495558 0.0050080354 -0.010076584 -1967.7913 0 1792500 -1967.7913 -1967.7913 -0.00025601909 -0.00052808971 -0.00037706496 0.0001370974 -1967.7913 0 1792600 -1967.7913 -1967.7913 1.7432155e-07 -7.0000378e-07 1.2201435e-06 2.8249016e-09 -1967.7913 0 1792605 -1967.7913 -1967.7913 2.1301939e-08 -2.9900681e-08 7.1296034e-08 2.2510464e-08 -1967.7913 0 Loop time of 1.63322 on 1 procs for 720 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 = -1967.78978572 -1967.7913045 -1967.7913045 Force two-norm initial, final = 2.24555 2.42254e-09 Force max component initial, final = 2.07724 4.37617e-10 Final line search alpha, max atom move = 1 4.37617e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3028 | 1.3028 | 1.3028 | 0.0 | 79.77 Neigh | 0.086913 | 0.086913 | 0.086913 | 0.0 | 5.32 Comm | 0.074761 | 0.074761 | 0.074761 | 0.0 | 4.58 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.1678 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792605 -1968.0896 -1968.0896 -1663.0601 1026.5034 -1020.1561 -4995.5277 -1968.0896 0 1792700 -1968.0968 -1968.0968 -47.12282 -186.04958 1.7585209 42.922594 -1968.0968 0 1792800 -1968.0968 -1968.0968 -27.839972 36.728156 -71.756391 -48.491683 -1968.0968 0 1792900 -1968.0968 -1968.0968 -4.1532348 -5.0923203 -0.040363819 -7.3270201 -1968.0968 0 1793000 -1968.0968 -1968.0968 -0.23264844 -0.27318176 -0.29259954 -0.13216403 -1968.0968 0 1793100 -1968.0968 -1968.0968 0.00092464013 0.047390015 0.012064336 -0.056680431 -1968.0968 0 1793114 -1968.0968 -1968.0968 0.012353421 -0.0093973237 0.0072945936 0.039162992 -1968.0968 0 Loop time of 1.80099 on 1 procs for 509 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 = -1968.08955284 -1968.0967934 -1968.0967934 Force two-norm initial, final = 4.72243 5.2093e-05 Force max component initial, final = 4.33782 3.40073e-05 Final line search alpha, max atom move = 1 3.40073e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3877 | 1.3877 | 1.3877 | 0.0 | 77.05 Neigh | 0.24473 | 0.24473 | 0.24473 | 0.0 | 13.59 Comm | 0.035964 | 0.035964 | 0.035964 | 0.0 | 2.00 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.03 Other | | 0.1319 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1793114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793114 -1968.5487 -1968.5487 -2695.9767 1407.1252 -1785.1335 -7709.9217 -1968.5487 0 1793200 -1968.5656 -1968.5656 45.156008 -3.1700742 123.8339 14.804204 -1968.5656 0 1793300 -1968.5658 -1968.5658 -63.288447 -124.85229 -56.97501 -8.0380396 -1968.5658 0 1793400 -1968.5658 -1968.5658 2.8870695 3.7842798 2.3721817 2.5047472 -1968.5658 0 1793500 -1968.5658 -1968.5658 -0.20814502 -0.38382037 -1.5477652 1.3071505 -1968.5658 0 1793600 -1968.5658 -1968.5658 0.046954365 -0.28970738 -0.0037050043 0.43427548 -1968.5658 0 1793700 -1968.5658 -1968.5658 0.089490855 0.17783436 0.0048039098 0.085834291 -1968.5658 0 1793800 -1968.5658 -1968.5658 -0.052729215 -0.10719092 0.024804666 -0.075801391 -1968.5658 0 1793900 -1968.5658 -1968.5658 -0.0093519294 -0.0065759282 -0.0094226541 -0.012057206 -1968.5658 0 1794000 -1968.5658 -1968.5658 -3.0729093e-05 -2.9117491e-05 -2.9032401e-05 -3.4037386e-05 -1968.5658 0 1794100 -1968.5658 -1968.5658 -1.419436e-07 1.9915187e-07 -7.6056731e-08 -5.4892594e-07 -1968.5658 0 1794146 -1968.5658 -1968.5658 2.0503827e-07 1.0419697e-07 -6.4001304e-08 5.7491914e-07 -1968.5658 0 Loop time of 3.2813 on 1 procs for 1032 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 = -1968.54867786 -1968.56577978 -1968.56577978 Force two-norm initial, final = 7.28676 5.3645e-10 Force max component initial, final = 6.69407 4.99177e-10 Final line search alpha, max atom move = 1 4.99177e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5433 | 2.5433 | 2.5433 | 0.0 | 77.51 Neigh | 0.42348 | 0.42348 | 0.42348 | 0.0 | 12.91 Comm | 0.10863 | 0.10863 | 0.10863 | 0.0 | 3.31 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.04 Other | | 0.2044 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 198 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794146 -1969.1545 -1969.1545 -3473.7471 1900.7691 -2366.4649 -9955.5453 -1969.1545 0 1794200 -1969.1828 -1969.1828 5.1417636 207.54718 133.48107 -325.60297 -1969.1828 0 1794300 -1969.1837 -1969.1837 -232.81904 -98.243071 -272.45251 -327.76155 -1969.1837 0 1794400 -1969.1838 -1969.1838 3.7438848 4.7069363 1.3711466 5.1535716 -1969.1838 0 1794500 -1969.1838 -1969.1838 0.6462276 0.77293072 0.45698739 0.70876469 -1969.1838 0 1794600 -1969.1838 -1969.1838 -0.7884595 0.22200005 -1.4318331 -1.1555455 -1969.1838 0 1794700 -1969.1838 -1969.1838 -0.01510201 -0.021355482 -0.00081492718 -0.023135622 -1969.1838 0 1794800 -1969.1838 -1969.1838 -0.0025505261 -0.00022737761 -0.0013166661 -0.0061075345 -1969.1838 0 1794900 -1969.1838 -1969.1838 -0.00024262862 -0.00037141891 -0.00019104603 -0.00016542092 -1969.1838 0 1794961 -1969.1838 -1969.1838 8.7767736e-07 1.6959354e-06 7.8161131e-07 1.5548536e-07 -1969.1838 0 Loop time of 2.06675 on 1 procs for 815 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 = -1969.15451303 -1969.18378187 -1969.18378187 Force two-norm initial, final = 9.43851 1.64226e-09 Force max component initial, final = 8.64224 1.47178e-09 Final line search alpha, max atom move = 1 1.47178e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5088 | 1.5088 | 1.5088 | 0.0 | 73.00 Neigh | 0.31946 | 0.31946 | 0.31946 | 0.0 | 15.46 Comm | 0.079359 | 0.079359 | 0.079359 | 0.0 | 3.84 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.04 Other | | 0.158 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1794961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794961 -1969.8837 -1969.8837 -4172.5089 2290.6311 -3000.1269 -11808.031 -1969.8837 0 1795000 -1969.9235 -1969.9235 -1522.2107 -1645.3791 -2055.3667 -865.88625 -1969.9235 0 1795100 -1969.9254 -1969.9254 -122.15424 -175.58202 -209.8438 18.963097 -1969.9254 0 1795200 -1969.9254 -1969.9254 9.2665736 7.013944 -1.8232301 22.609007 -1969.9254 0 1795300 -1969.9254 -1969.9254 22.594323 4.7029756 32.970559 30.109434 -1969.9254 0 1795400 -1969.9254 -1969.9254 -0.14858842 -0.13285663 -0.16369993 -0.14920871 -1969.9254 0 1795500 -1969.9254 -1969.9254 -0.0029350843 0.011943976 0.0044194252 -0.025168655 -1969.9254 0 1795553 -1969.9254 -1969.9254 0.0001077551 -0.00046953475 -0.000936755 0.0017295551 -1969.9254 0 Loop time of 2.28301 on 1 procs for 592 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 = -1969.8837118 -1969.92542717 -1969.92542717 Force two-norm initial, final = 11.2366 1.85504e-06 Force max component initial, final = 10.248 1.5011e-06 Final line search alpha, max atom move = 1 1.5011e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 67.15 Neigh | 0.41328 | 0.41328 | 0.41328 | 0.0 | 18.10 Comm | 0.076969 | 0.076969 | 0.076969 | 0.0 | 3.37 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.022677 | 0.022677 | 0.022677 | 0.0 | 0.99 Other | | 0.237 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 194 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 : 1795553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795553 -1970.6923 -1970.6923 -4518.0189 2842.4588 -3515.4121 -12881.103 -1970.6923 0 1795600 -1970.7405 -1970.7405 153.02404 261.45641 167.01676 30.598951 -1970.7405 0 1795700 -1970.7422 -1970.7422 16.24835 -13.776687 16.232398 46.28934 -1970.7422 0 1795800 -1970.7423 -1970.7423 5.2590297 15.89904 3.289759 -3.4117098 -1970.7423 0 1795900 -1970.7423 -1970.7423 1.1230576 4.9985155 6.0677559 -7.6970985 -1970.7423 0 1796000 -1970.7423 -1970.7423 -2.6438558 -5.0939179 -1.2560987 -1.5815508 -1970.7423 0 1796100 -1970.7423 -1970.7423 -0.03270989 -0.09257193 -0.22674057 0.22118283 -1970.7423 0 1796200 -1970.7423 -1970.7423 -0.001062389 0.28369423 -0.044499253 -0.24238214 -1970.7423 0 1796300 -1970.7423 -1970.7423 0.0045786882 -0.012634537 -0.079225327 0.10559593 -1970.7423 0 1796400 -1970.7423 -1970.7423 -0.0011899259 0.00048943541 0.0012723376 -0.0053315508 -1970.7423 0 1796412 -1970.7423 -1970.7423 -0.0013264451 -0.002111213 -0.0028136185 0.00094549605 -1970.7423 0 Loop time of 2.67757 on 1 procs for 859 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 = -1970.6922979 -1970.74232873 -1970.74232873 Force two-norm initial, final = 12.3615 1.18979e-05 Force max component initial, final = 11.1762 2.63391e-06 Final line search alpha, max atom move = 1 2.63391e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9132 | 1.9132 | 1.9132 | 0.0 | 71.45 Neigh | 0.4481 | 0.4481 | 0.4481 | 0.0 | 16.74 Comm | 0.079494 | 0.079494 | 0.079494 | 0.0 | 2.97 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.04 Other | | 0.2354 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 1796412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796412 -1971.4988 -1971.4988 -4334.1806 3366.5275 -3970.8984 -12398.171 -1971.4988 0 1796500 -1971.5465 -1971.5465 85.084697 -77.942451 502.13441 -168.93787 -1971.5465 0 1796600 -1971.5471 -1971.5471 -3.4594878 -14.252025 -11.411726 15.285288 -1971.5471 0 1796700 -1971.5471 -1971.5471 -4.8165715 -6.9018091 -7.6143635 0.066458089 -1971.5471 0 1796800 -1971.5471 -1971.5471 1.4939937 1.5365357 2.7048704 0.24057495 -1971.5471 0 1796900 -1971.5471 -1971.5471 0.006154054 0.039312487 -0.0043004299 -0.016549896 -1971.5471 0 1797000 -1971.5471 -1971.5471 0.0019340458 -0.0041940979 -0.018985633 0.028981869 -1971.5471 0 1797100 -1971.5471 -1971.5471 2.7391024e-05 2.639929e-05 2.3783602e-05 3.1990181e-05 -1971.5471 0 1797200 -1971.5471 -1971.5471 7.3669172e-08 1.619513e-07 1.264005e-07 -6.7344289e-08 -1971.5471 0 1797249 -1971.5471 -1971.5471 -2.358521e-08 -6.0978416e-08 2.5433722e-08 -3.5210937e-08 -1971.5471 0 Loop time of 2.28192 on 1 procs for 837 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 = -1971.4988127 -1971.54708648 -1971.54708648 Force two-norm initial, final = 12.1717 7.60794e-11 Force max component initial, final = 10.754 5.28677e-11 Final line search alpha, max atom move = 1 5.28677e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6261 | 1.6261 | 1.6261 | 0.0 | 71.26 Neigh | 0.36433 | 0.36433 | 0.36433 | 0.0 | 15.97 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 4.93 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.05 Other | | 0.1777 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1797249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797249 -1972.1743 -1972.1743 -3468.3968 3831.3096 -4216.9103 -10019.59 -1972.1743 0 1797300 -1972.206 -1972.206 166.18221 750.24146 -257.59164 5.8968091 -1972.206 0 1797400 -1972.2071 -1972.2071 -208.39613 -344.50565 -108.4198 -172.26292 -1972.2071 0 1797500 -1972.2072 -1972.2072 14.671014 47.004889 -14.19234 11.200492 -1972.2072 0 1797600 -1972.2072 -1972.2072 0.26277271 0.36547654 0.10354066 0.31930091 -1972.2072 0 1797700 -1972.2072 -1972.2072 0.1122547 -0.085247794 0.16548677 0.25652514 -1972.2072 0 1797800 -1972.2072 -1972.2072 0.003169375 0.0072511853 0.0034509256 -0.0011939857 -1972.2072 0 1797900 -1972.2072 -1972.2072 0.0010462043 0.0021783635 -0.0029657062 0.0039259555 -1972.2072 0 1798000 -1972.2072 -1972.2072 4.4270358e-06 3.8191749e-05 3.398819e-05 -5.8898832e-05 -1972.2072 0 1798100 -1972.2072 -1972.2072 4.6575944e-07 -2.3261128e-08 8.5831161e-07 5.6222783e-07 -1972.2072 0 1798144 -1972.2072 -1972.2072 -2.1396121e-07 -2.4513576e-07 -6.271951e-08 -3.3402835e-07 -1972.2072 0 Loop time of 2.96752 on 1 procs for 895 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 = -1972.17433914 -1972.20715866 -1972.20715866 Force two-norm initial, final = 10.4024 3.66069e-10 Force max component initial, final = 8.6884 2.89668e-10 Final line search alpha, max atom move = 1 2.89668e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1634 | 2.1634 | 2.1634 | 0.0 | 72.90 Neigh | 0.42166 | 0.42166 | 0.42166 | 0.0 | 14.21 Comm | 0.11159 | 0.11159 | 0.11159 | 0.0 | 3.76 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.04 Other | | 0.2694 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 1798144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798144 -1972.5419 -1972.5419 -1770.4782 4180.773 -4192.0081 -5300.1994 -1972.5419 0 1798200 -1972.5514 -1972.5514 -282.6085 -328.44873 -396.74228 -122.6345 -1972.5514 0 1798300 -1972.5517 -1972.5517 -16.113295 15.459168 -32.808796 -30.990257 -1972.5517 0 1798400 -1972.5517 -1972.5517 -2.1520271 -2.041029 0.92058091 -5.335633 -1972.5517 0 1798500 -1972.5517 -1972.5517 -1.3969787 3.3166407 6.2537172 -13.761294 -1972.5517 0 1798600 -1972.5517 -1972.5517 1.5839172 0.36534061 1.3408074 3.0456037 -1972.5517 0 1798700 -1972.5517 -1972.5517 -0.46871057 -0.5051095 0.38440412 -1.2854263 -1972.5517 0 1798781 -1972.5517 -1972.5517 -0.0993902 0.19841107 -0.4337168 -0.062864875 -1972.5517 0 Loop time of 2.00034 on 1 procs for 637 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 = -1972.54191641 -1972.55171516 -1972.55171516 Force two-norm initial, final = 7.06319 0.000567217 Force max component initial, final = 4.59501 0.000376035 Final line search alpha, max atom move = 1 0.000376035 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 74.24 Neigh | 0.23147 | 0.23147 | 0.23147 | 0.0 | 11.57 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 6.03 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.04 Other | | 0.1623 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 136 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 : 1798781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798781 -1972.4237 -1972.4237 780.99118 4255.4506 -3774.9433 1862.4663 -1972.4237 0 1798800 -1972.4251 -1972.4251 -200.66744 -457.46714 536.76531 -681.30048 -1972.4251 0 1798900 -1972.4252 -1972.4252 -18.799302 -26.491719 -37.197605 7.2914175 -1972.4252 0 1799000 -1972.4252 -1972.4252 -0.94091053 -0.60673924 -0.53516558 -1.6808268 -1972.4252 0 1799060 -1972.4252 -1972.4252 -0.28060966 -0.14709671 -0.4190597 -0.27567256 -1972.4252 0 Loop time of 1.08274 on 1 procs for 279 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.42365556 -1972.42522437 -1972.42522437 Force two-norm initial, final = 5.2159 0.000512568 Force max component initial, final = 3.68887 0.000363341 Final line search alpha, max atom move = 1 0.000363341 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70746 | 0.70746 | 0.70746 | 0.0 | 65.34 Neigh | 0.2203 | 0.2203 | 0.2203 | 0.0 | 20.35 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 2.01 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.015487 | 0.015487 | 0.015487 | 0.0 | 1.43 Other | | 0.1177 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 1799060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799060 -1971.7379 -1971.7379 3926.4122 3945.1652 -2962.9095 10796.981 -1971.7379 0 1799100 -1971.7689 -1971.7689 -727.0884 -642.80371 -1602.0882 63.626714 -1971.7689 0 1799200 -1971.7707 -1971.7707 -130.6653 -105.41445 -119.55808 -167.02338 -1971.7707 0 1799300 -1971.7707 -1971.7707 -2.338317 -1.4886934 -2.3508412 -3.1754163 -1971.7707 0 1799400 -1971.7707 -1971.7707 -0.50238054 -0.83343945 -0.12566803 -0.54803415 -1971.7707 0 1799500 -1971.7707 -1971.7707 -0.26157054 0.060398129 -0.25255003 -0.59255973 -1971.7707 0 1799600 -1971.7707 -1971.7707 1.96237 2.306576 2.0475941 1.5329399 -1971.7707 0 1799700 -1971.7707 -1971.7707 0.13662657 0.45309438 0.17520326 -0.21841792 -1971.7707 0 1799800 -1971.7707 -1971.7707 -0.039859572 -0.052544346 -0.020667779 -0.046366593 -1971.7707 0 1799900 -1971.7707 -1971.7707 -2.5710925e-06 -1.1314152e-05 8.5500524e-06 -4.9491779e-06 -1971.7707 0 1800000 -1971.7707 -1971.7707 -8.6278624e-08 4.55159e-07 -6.59769e-07 -5.4225873e-08 -1971.7707 0 1800100 -1971.7707 -1971.7707 -3.4236552e-08 9.652132e-08 -1.937076e-07 -5.5233783e-09 -1971.7707 0 1800113 -1971.7707 -1971.7707 1.2293502e-08 7.8511039e-09 1.5808531e-08 1.3220872e-08 -1971.7707 0 Loop time of 3.85285 on 1 procs for 1053 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 = -1971.73786549 -1971.77070741 -1971.77070741 Force two-norm initial, final = 10.7431 2.83363e-11 Force max component initial, final = 9.35987 1.3709e-11 Final line search alpha, max atom move = 1 1.3709e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9788 | 2.9788 | 2.9788 | 0.0 | 77.31 Neigh | 0.38947 | 0.38947 | 0.38947 | 0.0 | 10.11 Comm | 0.090481 | 0.090481 | 0.090481 | 0.0 | 2.35 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.03 Other | | 0.3927 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 1800113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800113 -1970.5733 -1970.5733 6826.0426 3207.9579 -1962.1754 19232.345 -1970.5733 0 1800200 -1970.6703 -1970.6703 -1520.8711 -953.65064 -2056.4712 -1552.4916 -1970.6703 0 1800300 -1970.671 -1970.671 7.7739537 24.211619 0.15236727 -1.0421252 -1970.671 0 1800400 -1970.671 -1970.671 -4.8965793 -8.6319988 -17.098465 11.040726 -1970.671 0 1800500 -1970.6711 -1970.6711 -8.1343667 -5.3584051 -5.9158542 -13.128841 -1970.6711 0 1800600 -1970.6711 -1970.6711 -3.7379407 -10.600422 -4.2309837 3.6175841 -1970.6711 0 1800669 -1970.6711 -1970.6711 0.14603107 0.31496277 0.046987626 0.07614281 -1970.6711 0 Loop time of 2.19464 on 1 procs for 556 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 = -1970.57333111 -1970.67105104 -1970.67105104 Force two-norm initial, final = 17.8466 0.000315544 Force max component initial, final = 16.6761 0.000273212 Final line search alpha, max atom move = 1 0.000273212 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.36 | 1.36 | 1.36 | 0.0 | 61.97 Neigh | 0.54831 | 0.54831 | 0.54831 | 0.0 | 24.98 Comm | 0.069256 | 0.069256 | 0.069256 | 0.0 | 3.16 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.03 Other | | 0.2164 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1800669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800669 -1969.1411 -1969.1411 8810.493 2113.0914 -1065.096 25383.484 -1969.1411 0 1800700 -1969.2873 -1969.2873 -1115.9906 -2410.9184 -717.76182 -219.2917 -1969.2873 0 1800800 -1969.3002 -1969.3002 21.08539 142.55048 -282.04978 202.75547 -1969.3002 0 1800900 -1969.3005 -1969.3005 -194.51281 -286.17144 64.497249 -361.86423 -1969.3005 0 1801000 -1969.3005 -1969.3005 20.33057 70.037679 -4.9654267 -4.0805414 -1969.3005 0 1801100 -1969.3005 -1969.3005 0.051572068 0.068569785 0.16147194 -0.075325518 -1969.3005 0 1801200 -1969.3005 -1969.3005 0.29068275 0.12018702 0.32957671 0.42228453 -1969.3005 0 1801300 -1969.3005 -1969.3005 0.012714616 -0.030036239 0.043535827 0.024644261 -1969.3005 0 1801400 -1969.3005 -1969.3005 -0.0023153223 -0.0032414134 -0.0017292617 -0.0019752918 -1969.3005 0 1801500 -1969.3005 -1969.3005 -1.7095232e-05 0.00098128317 -0.00094425516 -8.8313708e-05 -1969.3005 0 1801588 -1969.3005 -1969.3005 -2.3501583e-06 -2.5005633e-06 -2.0422527e-06 -2.507659e-06 -1969.3005 0 Loop time of 3.53238 on 1 procs for 919 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 = -1969.14109211 -1969.30052714 -1969.30052714 Force two-norm initial, final = 23.2173 5.13507e-09 Force max component initial, final = 22.0181 2.17498e-09 Final line search alpha, max atom move = 1 2.17498e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6265 | 2.6265 | 2.6265 | 0.0 | 74.36 Neigh | 0.40423 | 0.40423 | 0.40423 | 0.0 | 11.44 Comm | 0.12219 | 0.12219 | 0.12219 | 0.0 | 3.46 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.03 Other | | 0.378 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 194 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 : 1801588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801588 -1967.6443 -1967.6443 9391.9613 756.27339 -516.91259 27936.523 -1967.6443 0 1801600 -1967.7978 -1967.7978 1620.2275 2440.0476 2026.8494 393.78543 -1967.7978 0 1801700 -1967.8334 -1967.8334 -81.544693 -9.0253323 -168.34376 -67.264987 -1967.8334 0 1801800 -1967.8335 -1967.8335 11.739015 20.254743 4.0288166 10.933485 -1967.8335 0 1801900 -1967.8335 -1967.8335 -2.3129689 7.2565953 -19.265863 5.0703606 -1967.8335 0 1802000 -1967.8335 -1967.8335 -3.5643888 -3.2162829 -0.44976081 -7.0271228 -1967.8335 0 1802100 -1967.8335 -1967.8335 0.38580782 0.44388064 -0.34616586 1.0597087 -1967.8335 0 1802200 -1967.8335 -1967.8335 0.067474896 0.20655568 -0.21953999 0.215409 -1967.8335 0 1802300 -1967.8335 -1967.8335 0.04099648 0.12547657 0.11917714 -0.12166427 -1967.8335 0 1802400 -1967.8335 -1967.8335 0.00099765217 0.0021333508 0.031653204 -0.030793598 -1967.8335 0 1802500 -1967.8335 -1967.8335 0.0042813781 0.010581768 0.0059876577 -0.0037252912 -1967.8335 0 1802600 -1967.8335 -1967.8335 0.0034413434 0.0034349723 -5.5520051e-05 0.0069445778 -1967.8335 0 1802700 -1967.8335 -1967.8335 8.3065732e-07 2.7805429e-05 1.8162228e-05 -4.3475685e-05 -1967.8335 0 1802800 -1967.8335 -1967.8335 1.6831165e-07 -1.0244907e-06 1.0422374e-06 4.8718829e-07 -1967.8335 0 1802829 -1967.8335 -1967.8335 5.1370341e-08 5.9280784e-08 4.9938074e-08 4.4892164e-08 -1967.8335 0 Loop time of 3.86756 on 1 procs for 1241 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 = -1967.64428933 -1967.83351635 -1967.83351635 Force two-norm initial, final = 25.4666 9.70194e-11 Force max component initial, final = 24.2446 5.14814e-11 Final line search alpha, max atom move = 1 5.14814e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9078 | 2.9078 | 2.9078 | 0.0 | 75.18 Neigh | 0.45887 | 0.45887 | 0.45887 | 0.0 | 11.86 Comm | 0.1473 | 0.1473 | 0.1473 | 0.0 | 3.81 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.04 Other | | 0.3519 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1802829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802829 -1966.2152 -1966.2152 9305.7482 -163.17946 -70.976382 28151.4 -1966.2152 0 1802900 -1966.4002 -1966.4002 1139.5497 2718.6623 2825.3952 -2125.4083 -1966.4002 0 1803000 -1966.4023 -1966.4023 146.46227 478.04887 -324.61808 285.95601 -1966.4023 0 1803100 -1966.4024 -1966.4024 -12.584164 -19.878492 -10.444507 -7.4294936 -1966.4024 0 1803200 -1966.4024 -1966.4024 -4.6440125 -17.799996 3.9725508 -0.10459205 -1966.4024 0 1803300 -1966.4024 -1966.4024 0.44828749 -0.83327668 1.5903716 0.58776761 -1966.4024 0 1803400 -1966.4024 -1966.4024 -0.077818586 -1.9339985 0.31829536 1.3822474 -1966.4024 0 1803500 -1966.4024 -1966.4024 -0.0025095093 0.32262317 0.88878932 -1.218941 -1966.4024 0 1803600 -1966.4024 -1966.4024 -0.6057058 -0.32931062 -0.2894435 -1.1983633 -1966.4024 0 1803700 -1966.4024 -1966.4024 -0.15099162 -0.18804773 -0.19108839 -0.07383874 -1966.4024 0 1803800 -1966.4024 -1966.4024 -0.052544416 -0.066359891 -0.086813269 -0.0044600878 -1966.4024 0 1803851 -1966.4024 -1966.4024 0.0076100867 0.014283775 0.0067801853 0.0017662996 -1966.4024 0 Loop time of 2.14489 on 1 procs for 1022 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 = -1966.21517416 -1966.40238095 -1966.40238095 Force two-norm initial, final = 25.6275 1.8528e-05 Force max component initial, final = 24.4448 1.24115e-05 Final line search alpha, max atom move = 1 1.24115e-05 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6057 | 1.6057 | 1.6057 | 0.0 | 74.86 Neigh | 0.26193 | 0.26193 | 0.26193 | 0.0 | 12.21 Comm | 0.10471 | 0.10471 | 0.10471 | 0.0 | 4.88 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.05 Other | | 0.1712 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 238 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 : 1803851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803851 -1964.9155 -1964.9155 8775.5292 -631.9587 222.02838 26736.518 -1964.9155 0 1803900 -1965.0756 -1965.0756 -22.51426 521.04687 -505.14814 -83.441511 -1965.0756 0 1804000 -1965.0819 -1965.0819 -6.4397404 -83.299725 61.381201 2.5993034 -1965.0819 0 1804100 -1965.082 -1965.082 -62.095757 -89.381774 -85.577365 -11.328133 -1965.082 0 1804200 -1965.082 -1965.082 -2.648669 -4.5996257 -10.692614 7.3462326 -1965.082 0 1804300 -1965.082 -1965.082 0.712619 0.75851098 0.75242207 0.62692396 -1965.082 0 1804400 -1965.082 -1965.082 -0.33420997 -0.17175024 -0.46466693 -0.36621273 -1965.082 0 1804500 -1965.082 -1965.082 -0.95490297 -0.77406576 -0.41636072 -1.6742824 -1965.082 0 1804600 -1965.082 -1965.082 0.017793152 -0.6815288 0.38025052 0.35465774 -1965.082 0 1804700 -1965.082 -1965.082 0.041706086 0.036411901 0.044692489 0.044013868 -1965.082 0 1804800 -1965.082 -1965.082 0.001097065 0.0057714986 0.0073616161 -0.0098419198 -1965.082 0 1804900 -1965.082 -1965.082 -0.0065511212 -0.007537974 -0.0045800863 -0.0075353033 -1965.082 0 1805000 -1965.082 -1965.082 1.0445829e-07 1.9078458e-07 4.9680113e-08 7.2910193e-08 -1965.082 0 1805062 -1965.082 -1965.082 9.8266471e-08 2.0958872e-08 1.0989874e-07 1.639418e-07 -1965.082 0 Loop time of 2.58768 on 1 procs for 1211 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 = -1964.91550081 -1965.08200825 -1965.08200825 Force two-norm initial, final = 24.3176 1.76341e-10 Force max component initial, final = 23.2293 1.42431e-10 Final line search alpha, max atom move = 1 1.42431e-10 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9717 | 1.9717 | 1.9717 | 0.0 | 76.20 Neigh | 0.23218 | 0.23218 | 0.23218 | 0.0 | 8.97 Comm | 0.11981 | 0.11981 | 0.11981 | 0.0 | 4.63 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.05 Other | | 0.2623 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 193 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 : 1805062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805062 -1963.7758 -1963.7758 7883.4503 -992.78006 320.85634 24322.275 -1963.7758 0 1805100 -1963.9039 -1963.9039 -299.26487 -182.00825 37.007103 -752.79346 -1963.9039 0 1805200 -1963.9104 -1963.9104 -183.68552 -555.6994 -247.35579 251.99863 -1963.9104 0 1805300 -1963.9116 -1963.9116 -10.423113 0.25531203 -44.02336 12.49871 -1963.9116 0 1805400 -1963.9116 -1963.9116 -6.8021779 -3.7369056 -10.544227 -6.1254016 -1963.9116 0 1805500 -1963.9116 -1963.9116 4.7042731 0.87627429 6.9161582 6.3203867 -1963.9116 0 1805600 -1963.9116 -1963.9116 -0.16538015 -2.2051158 0.47302397 1.2359514 -1963.9116 0 1805700 -1963.9116 -1963.9116 -0.51164277 -0.36532953 0.6006646 -1.7702634 -1963.9116 0 1805800 -1963.9116 -1963.9116 0.03681798 -0.044580339 0.089773021 0.065261258 -1963.9116 0 1805817 -1963.9116 -1963.9116 0.00091376137 -0.02167174 0.015744503 0.0086685211 -1963.9116 0 Loop time of 2.47535 on 1 procs for 755 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 = -1963.77580424 -1963.91158775 -1963.91158775 Force two-norm initial, final = 22.1052 2.47534e-05 Force max component initial, final = 21.1435 1.88506e-05 Final line search alpha, max atom move = 1 1.88506e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8471 | 1.8471 | 1.8471 | 0.0 | 74.62 Neigh | 0.36167 | 0.36167 | 0.36167 | 0.0 | 14.61 Comm | 0.05994 | 0.05994 | 0.05994 | 0.0 | 2.42 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.03 Other | | 0.2056 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 203 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 : 1805817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805817 -1962.8035 -1962.8035 6697.9075 -1215.2819 295.7811 21013.223 -1962.8035 0 1805900 -1962.9054 -1962.9054 -227.9743 -872.61748 69.028699 119.66588 -1962.9054 0 1806000 -1962.9064 -1962.9064 -7.9629189 -7.3940832 -14.640697 -1.8539765 -1962.9064 0 1806100 -1962.9064 -1962.9064 33.21424 38.055565 23.475543 38.111612 -1962.9064 0 1806200 -1962.9064 -1962.9064 5.8808568 9.653939 -0.58705505 8.5756865 -1962.9064 0 1806300 -1962.9064 -1962.9064 2.0725947 8.0701559 -2.3190434 0.46667165 -1962.9064 0 1806400 -1962.9064 -1962.9064 -0.45091892 -0.73340023 0.38135511 -1.0007116 -1962.9064 0 1806500 -1962.9064 -1962.9064 -0.23090137 -0.26002277 -0.52933947 0.096658123 -1962.9064 0 1806541 -1962.9064 -1962.9064 0.0019204647 -0.27568143 0.21485133 0.066591489 -1962.9064 0 Loop time of 2.75075 on 1 procs for 724 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 = -1962.80347569 -1962.90641246 -1962.90641246 Force two-norm initial, final = 19.1132 0.000320169 Force max component initial, final = 18.2764 0.000239902 Final line search alpha, max atom move = 1 0.000239902 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0938 | 2.0938 | 2.0938 | 0.0 | 76.12 Neigh | 0.32321 | 0.32321 | 0.32321 | 0.0 | 11.75 Comm | 0.09473 | 0.09473 | 0.09473 | 0.0 | 3.44 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.03 Other | | 0.238 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1806541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806541 -1961.993 -1961.993 5568.2503 -1288.0036 295.99787 17696.757 -1961.993 0 1806600 -1962.0642 -1962.0642 -2577.6612 -2513.2176 -3906.2323 -1313.5336 -1962.0642 0 1806700 -1962.0664 -1962.0664 -93.895258 -46.723395 -82.814094 -152.14829 -1962.0664 0 1806800 -1962.0666 -1962.0666 22.388729 24.203332 19.046262 23.916594 -1962.0666 0 1806900 -1962.0666 -1962.0666 9.2294339 -6.46031 14.078899 20.069713 -1962.0666 0 1807000 -1962.0666 -1962.0666 4.3165564 3.5428559 7.4889015 1.9179119 -1962.0666 0 1807050 -1962.0666 -1962.0666 0.090653059 0.05851462 0.15234383 0.061100722 -1962.0666 0 Loop time of 2.17253 on 1 procs for 509 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 = -1961.99295578 -1962.0665613 -1962.0665613 Force two-norm initial, final = 16.1051 0.000152317 Force max component initial, final = 15.399 0.00013261 Final line search alpha, max atom move = 1 0.00013261 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3238 | 1.3238 | 1.3238 | 0.0 | 60.93 Neigh | 0.54727 | 0.54727 | 0.54727 | 0.0 | 25.19 Comm | 0.10146 | 0.10146 | 0.10146 | 0.0 | 4.67 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.03 Other | | 0.1993 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 1807050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807050 -1961.3375 -1961.3375 4521.0911 -1125.9057 278.24933 14410.93 -1961.3375 0 1807100 -1961.3851 -1961.3851 -465.34853 -306.03314 -822.35422 -267.65823 -1961.3851 0 1807200 -1961.3867 -1961.3867 -20.761649 10.333913 13.4429 -86.061761 -1961.3867 0 1807300 -1961.3867 -1961.3867 16.319913 7.5340746 23.739328 17.686336 -1961.3867 0 1807400 -1961.3867 -1961.3867 -17.448686 -7.4425896 -0.96918994 -43.934279 -1961.3867 0 1807500 -1961.3867 -1961.3867 -2.905421 -7.9988578 -2.4629217 1.7455165 -1961.3867 0 1807600 -1961.3867 -1961.3867 0.12677498 -1.0533546 0.67576669 0.75791288 -1961.3867 0 1807700 -1961.3867 -1961.3867 1.0729172 2.7405591 0.45061008 0.02758246 -1961.3867 0 1807800 -1961.3867 -1961.3867 0.023624934 0.015329884 0.11069398 -0.055149062 -1961.3867 0 1807900 -1961.3867 -1961.3867 0.0015796014 -0.0053534085 0.0024395416 0.007652671 -1961.3867 0 1808000 -1961.3867 -1961.3867 4.8568465e-05 0.00013009355 2.2266538e-05 -6.6546961e-06 -1961.3867 0 1808100 -1961.3867 -1961.3867 2.4371001e-05 3.7343799e-05 1.0367314e-05 2.540189e-05 -1961.3867 0 1808200 -1961.3867 -1961.3867 -2.6716431e-08 -1.0875041e-09 -7.5778386e-08 -3.2834037e-09 -1961.3867 0 1808250 -1961.3867 -1961.3867 1.7600691e-07 3.3681672e-07 4.7915038e-08 1.4328896e-07 -1961.3867 0 Loop time of 2.65385 on 1 procs for 1200 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 = -1961.3374513 -1961.38673195 -1961.38673195 Force two-norm initial, final = 13.1139 3.31805e-10 Force max component initial, final = 12.5448 2.93306e-10 Final line search alpha, max atom move = 1 2.93306e-10 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.945 | 1.945 | 1.945 | 0.0 | 73.29 Neigh | 0.38407 | 0.38407 | 0.38407 | 0.0 | 14.47 Comm | 0.094852 | 0.094852 | 0.094852 | 0.0 | 3.57 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.05 Other | | 0.2283 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 1808250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808250 -1960.8315 -1960.8315 3348.8596 -1132.5711 156.79519 11022.355 -1960.8315 0 1808300 -1960.8601 -1960.8601 417.20132 854.58177 214.40779 182.61442 -1960.8601 0 1808400 -1960.8611 -1960.8611 3.218595 3.4423624 -2.7719882 8.9854106 -1960.8611 0 1808500 -1960.8611 -1960.8611 -11.347517 -17.492455 -38.213656 21.663559 -1960.8611 0 1808600 -1960.8611 -1960.8611 -0.25839897 -0.44368037 1.3557248 -1.6872414 -1960.8611 0 1808700 -1960.8611 -1960.8611 0.10914492 0.13245076 0.42830696 -0.23332297 -1960.8611 0 1808800 -1960.8611 -1960.8611 -0.61544772 -0.71219857 -0.25617881 -0.87796579 -1960.8611 0 1808900 -1960.8611 -1960.8611 0.0045807754 -0.024812712 0.028540645 0.010014394 -1960.8611 0 1809000 -1960.8611 -1960.8611 0.0014377192 0.0016827933 0.0013749304 0.0012554339 -1960.8611 0 1809100 -1960.8611 -1960.8611 8.1995106e-06 1.7862105e-05 -3.2220915e-06 9.9585185e-06 -1960.8611 0 1809172 -1960.8611 -1960.8611 1.8889012e-07 2.714069e-07 2.9898967e-07 -3.7262137e-09 -1960.8611 0 Loop time of 2.44241 on 1 procs for 922 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 = -1960.83150996 -1960.86112699 -1960.86112699 Force two-norm initial, final = 10.0549 3.68447e-10 Force max component initial, final = 9.59815 2.60416e-10 Final line search alpha, max atom move = 1 2.60416e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8442 | 1.8442 | 1.8442 | 0.0 | 75.51 Neigh | 0.26082 | 0.26082 | 0.26082 | 0.0 | 10.68 Comm | 0.11558 | 0.11558 | 0.11558 | 0.0 | 4.73 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.04 Other | | 0.2205 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 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 : 1809172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809172 -1960.4679 -1960.4679 2501.4035 -672.61763 168.99303 8007.8352 -1960.4679 0 1809200 -1960.4824 -1960.4824 -59.085857 -122.02195 -138.23329 82.997668 -1960.4824 0 1809300 -1960.4835 -1960.4835 0.68322562 -358.25209 597.74764 -237.44588 -1960.4835 0 1809400 -1960.4836 -1960.4836 -19.991444 0.035112884 -13.699886 -46.309557 -1960.4836 0 1809500 -1960.4836 -1960.4836 -0.45193038 0.62178479 1.7356412 -3.7132171 -1960.4836 0 1809600 -1960.4836 -1960.4836 1.4574216 1.0404575 1.4539019 1.8779054 -1960.4836 0 1809700 -1960.4836 -1960.4836 0.27540565 0.2386384 1.1400224 -0.55244388 -1960.4836 0 1809800 -1960.4836 -1960.4836 0.16997115 0.15775575 0.33788758 0.014270126 -1960.4836 0 1809900 -1960.4836 -1960.4836 0.02915744 0.015864559 -0.013960708 0.08556847 -1960.4836 0 1810000 -1960.4836 -1960.4836 0.0034755082 0.0033417673 0.011145444 -0.0040606862 -1960.4836 0 1810100 -1960.4836 -1960.4836 0.00046787814 0.0014964817 0.0014262988 -0.001519146 -1960.4836 0 1810200 -1960.4836 -1960.4836 9.6656168e-05 0.00012027097 0.00013856791 3.1129625e-05 -1960.4836 0 1810300 -1960.4836 -1960.4836 4.9860383e-08 5.2009375e-08 4.7607555e-08 4.9964219e-08 -1960.4836 0 1810301 -1960.4836 -1960.4836 -4.3125039e-08 -2.3919405e-08 -6.4579421e-08 -4.0876293e-08 -1960.4836 0 Loop time of 3.23456 on 1 procs for 1129 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 = -1960.4679212 -1960.48356867 -1960.48356867 Force two-norm initial, final = 7.28683 9.44548e-11 Force max component initial, final = 6.9749 5.62591e-11 Final line search alpha, max atom move = 1 5.62591e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3485 | 2.3485 | 2.3485 | 0.0 | 72.61 Neigh | 0.42978 | 0.42978 | 0.42978 | 0.0 | 13.29 Comm | 0.15672 | 0.15672 | 0.15672 | 0.0 | 4.85 Output | 0.015942 | 0.015942 | 0.015942 | 0.0 | 0.49 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.04 Other | | 0.2822 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 1810301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810301 -1960.242 -1960.242 1533.4517 -499.37382 143.72603 4956.0028 -1960.242 0 1810400 -1960.2481 -1960.2481 92.066784 37.321677 131.80002 107.07865 -1960.2481 0 1810500 -1960.2481 -1960.2481 -2.0865332 -2.3417027 -2.1093744 -1.8085226 -1960.2481 0 1810600 -1960.2481 -1960.2481 -0.2945386 -0.047268732 -1.203091 0.36674393 -1960.2481 0 1810700 -1960.2481 -1960.2481 0.4507016 0.89597097 -0.15901458 0.61514841 -1960.2481 0 1810800 -1960.2481 -1960.2481 0.0013851654 0.0091130218 0.0018897539 -0.0068472795 -1960.2481 0 1810900 -1960.2481 -1960.2481 -2.9779573e-07 -0.00013661034 -3.2547941e-05 0.00016826489 -1960.2481 0 1811000 -1960.2481 -1960.2481 -8.7619228e-06 -1.1359269e-05 -4.6104169e-06 -1.0316082e-05 -1960.2481 0 1811100 -1960.2481 -1960.2481 -1.9840356e-07 2.8003619e-07 -5.0214256e-07 -3.731043e-07 -1960.2481 0 1811105 -1960.2481 -1960.2481 1.1095228e-07 -4.1568761e-07 3.4933806e-07 3.992064e-07 -1960.2481 0 Loop time of 2.90271 on 1 procs for 804 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 = -1960.24197958 -1960.24806905 -1960.24806905 Force two-norm initial, final = 4.5162 5.91106e-10 Force max component initial, final = 4.31756 3.62185e-10 Final line search alpha, max atom move = 1 3.62185e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3149 | 2.3149 | 2.3149 | 0.0 | 79.75 Neigh | 0.24086 | 0.24086 | 0.24086 | 0.0 | 8.30 Comm | 0.14025 | 0.14025 | 0.14025 | 0.0 | 4.83 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.04 Other | | 0.2054 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 1811105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811105 -1960.151 -1960.151 601.30225 -156.9746 11.491168 1949.3902 -1960.151 0 1811200 -1960.152 -1960.152 -98.377396 -99.498367 -60.966015 -134.66781 -1960.152 0 1811300 -1960.152 -1960.152 -1.9874324 -2.1505329 2.0254808 -5.837245 -1960.152 0 1811400 -1960.152 -1960.152 0.7812207 0.60997709 1.0573419 0.67634312 -1960.152 0 1811455 -1960.152 -1960.152 -0.11130852 -0.035016629 -0.10089225 -0.19801669 -1960.152 0 Loop time of 1.32094 on 1 procs for 350 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 = -1960.1510075 -1960.15200929 -1960.15200929 Force two-norm initial, final = 1.77637 0.000206079 Force max component initial, final = 1.69847 0.000172529 Final line search alpha, max atom move = 1 0.000172529 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98059 | 0.98059 | 0.98059 | 0.0 | 74.23 Neigh | 0.16109 | 0.16109 | 0.16109 | 0.0 | 12.20 Comm | 0.040047 | 0.040047 | 0.040047 | 0.0 | 3.03 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.04 Other | | 0.1387 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1811455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811455 -1960.1944 -1960.1944 -174.94126 220.58021 29.3268 -774.73078 -1960.1944 0 1811500 -1960.1946 -1960.1946 -65.831677 -60.658556 -18.902661 -117.93381 -1960.1946 0 1811600 -1960.1946 -1960.1946 -1.1529553 -0.75448907 -1.0196638 -1.6847131 -1960.1946 0 1811700 -1960.1946 -1960.1946 -0.020707763 -0.26797316 0.16545413 0.040395736 -1960.1946 0 1811800 -1960.1946 -1960.1946 0.13383477 0.050122204 0.4684174 -0.11703528 -1960.1946 0 1811900 -1960.1946 -1960.1946 -1.098266e-05 -0.00026336497 0.00015316223 7.7254763e-05 -1960.1946 0 1812000 -1960.1946 -1960.1946 4.8117567e-07 -9.6822349e-07 -1.199992e-07 2.5317497e-06 -1960.1946 0 1812002 -1960.1946 -1960.1946 2.4639855e-07 3.555198e-07 3.7053837e-07 1.3137478e-08 -1960.1946 0 Loop time of 1.78543 on 1 procs for 547 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 = -1960.19441765 -1960.19458991 -1960.19458991 Force two-norm initial, final = 0.732706 6.58448e-10 Force max component initial, final = 0.675042 3.22855e-10 Final line search alpha, max atom move = 1 3.22855e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2685 | 1.2685 | 1.2685 | 0.0 | 71.05 Neigh | 0.20737 | 0.20737 | 0.20737 | 0.0 | 11.61 Comm | 0.12922 | 0.12922 | 0.12922 | 0.0 | 7.24 Output | 0.016314 | 0.016314 | 0.016314 | 0.0 | 0.91 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.04 Other | | 0.1633 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 1812002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812002 -1960.3716 -1960.3716 -1146.8523 284.03062 -76.52649 -3648.0611 -1960.3716 0 1812100 -1960.375 -1960.375 -12.183635 -15.349919 -10.567593 -10.633392 -1960.375 0 1812200 -1960.3751 -1960.3751 1.9962415 4.6843916 7.3229478 -6.0186147 -1960.3751 0 1812300 -1960.3751 -1960.3751 11.422642 20.521499 12.006357 1.7400703 -1960.3751 0 1812400 -1960.3751 -1960.3751 -0.87897611 -0.62263333 -0.75521966 -1.2590753 -1960.3751 0 1812500 -1960.3751 -1960.3751 0.0013344425 0.061770782 -0.042433811 -0.015333643 -1960.3751 0 1812600 -1960.3751 -1960.3751 -0.00086552299 -0.035105298 0.032637344 -0.00012861505 -1960.3751 0 1812700 -1960.3751 -1960.3751 -0.0056712948 0.00079263017 -0.012439965 -0.0053665496 -1960.3751 0 1812800 -1960.3751 -1960.3751 2.6102206e-05 3.0200872e-05 2.8295383e-05 1.9810363e-05 -1960.3751 0 1812829 -1960.3751 -1960.3751 2.7923504e-06 3.2817894e-06 2.13774e-06 2.9575217e-06 -1960.3751 0 Loop time of 3.05128 on 1 procs for 827 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 = -1960.37158521 -1960.3750633 -1960.3750633 Force two-norm initial, final = 3.31694 4.35304e-09 Force max component initial, final = 3.17859 2.85918e-09 Final line search alpha, max atom move = 1 2.85918e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2045 | 2.2045 | 2.2045 | 0.0 | 72.25 Neigh | 0.36825 | 0.36825 | 0.36825 | 0.0 | 12.07 Comm | 0.15095 | 0.15095 | 0.15095 | 0.0 | 4.95 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.04 Other | | 0.3262 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1812829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812829 -1960.6851 -1960.6851 -1941.1851 651.99517 -131.55917 -6343.9912 -1960.6851 0 1812900 -1960.6956 -1960.6956 77.382079 -20.230055 147.93059 104.4457 -1960.6956 0 1813000 -1960.6959 -1960.6959 -3.3248731 26.70377 -14.376646 -22.301743 -1960.6959 0 1813100 -1960.6959 -1960.6959 -2.644066 13.1546 1.6405521 -22.72735 -1960.6959 0 1813200 -1960.6959 -1960.6959 -1.0521923 1.7776923 -1.1407765 -3.7934928 -1960.6959 0 1813300 -1960.6959 -1960.6959 -0.428339 -0.063540574 0.31642864 -1.5379051 -1960.6959 0 1813400 -1960.6959 -1960.6959 0.0771221 0.0060663079 -0.11081638 0.33611637 -1960.6959 0 1813500 -1960.6959 -1960.6959 -0.57729482 -0.35447749 -0.58481092 -0.79259604 -1960.6959 0 1813600 -1960.6959 -1960.6959 -0.034088163 0.15417849 -0.062003505 -0.19443947 -1960.6959 0 1813700 -1960.6959 -1960.6959 -0.0025095054 -0.0032820339 -0.01560303 0.011356547 -1960.6959 0 1813800 -1960.6959 -1960.6959 -0.00020802986 0.0007759423 -0.00013556107 -0.0012644708 -1960.6959 0 1813900 -1960.6959 -1960.6959 -2.7054695e-06 -2.6731136e-05 -3.9749482e-05 5.836421e-05 -1960.6959 0 1813979 -1960.6959 -1960.6959 2.7081625e-07 3.9442647e-07 6.7940871e-08 3.5008141e-07 -1960.6959 0 Loop time of 4.15706 on 1 procs for 1150 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 = -1960.68511318 -1960.6958887 -1960.6958887 Force two-norm initial, final = 5.78207 4.96379e-10 Force max component initial, final = 5.52707 3.43576e-10 Final line search alpha, max atom move = 1 3.43576e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1166 | 3.1166 | 3.1166 | 0.0 | 74.97 Neigh | 0.43843 | 0.43843 | 0.43843 | 0.0 | 10.55 Comm | 0.16957 | 0.16957 | 0.16957 | 0.0 | 4.08 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.04 Other | | 0.4304 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59853 ave 59853 max 59853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59853 Ave neighs/atom = 515.974 Neighbor list builds = 164 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 : 1813979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813979 -1961.1397 -1961.1397 -2839.8803 715.03198 -186.29911 -9048.3736 -1961.1397 0 1814000 -1961.1594 -1961.1594 -637.54772 835.7016 1353.5351 -4101.8798 -1961.1594 0 1814100 -1961.162 -1961.162 13.832883 111.5552 -43.546607 -26.509942 -1961.162 0 1814200 -1961.162 -1961.162 -3.4403917 -2.953161 -6.3889916 -0.97902232 -1961.162 0 1814300 -1961.162 -1961.162 -0.61209582 2.6235507 -1.402804 -3.0570342 -1961.162 0 1814400 -1961.162 -1961.162 2.4264163 0.9760405 3.5319783 2.7712302 -1961.162 0 1814500 -1961.162 -1961.162 -0.17864164 0.3748014 -0.19409823 -0.71662811 -1961.162 0 1814600 -1961.162 -1961.162 -0.046375298 -0.045512249 -0.14308112 0.049467475 -1961.162 0 1814700 -1961.162 -1961.162 0.00011599446 -0.0010037393 -0.00033061547 0.0016823382 -1961.162 0 1814800 -1961.162 -1961.162 -0.00052063706 0.00070717423 -0.0020017344 -0.00026735102 -1961.162 0 1814900 -1961.162 -1961.162 -5.5572274e-08 6.5977644e-07 4.0048153e-07 -1.2269748e-06 -1961.162 0 1815000 -1961.162 -1961.162 4.4361178e-07 7.3567342e-07 4.5157352e-07 1.4358841e-07 -1961.162 0 1815039 -1961.162 -1961.162 -6.1383993e-09 -2.0709694e-08 -3.6946069e-08 3.9240565e-08 -1961.162 0 Loop time of 3.87093 on 1 procs for 1060 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 = -1961.13973618 -1961.16202603 -1961.16202603 Force two-norm initial, final = 8.22998 5.69917e-11 Force max component initial, final = 7.88194 3.41819e-11 Final line search alpha, max atom move = 1 3.41819e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0105 | 3.0105 | 3.0105 | 0.0 | 77.77 Neigh | 0.36564 | 0.36564 | 0.36564 | 0.0 | 9.45 Comm | 0.12804 | 0.12804 | 0.12804 | 0.0 | 3.31 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.01 Modify | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.04 Other | | 0.3646 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 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 : 1815039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815039 -1961.7409 -1961.7409 -3698.5861 883.01392 -283.15532 -11695.617 -1961.7409 0 1815100 -1961.7779 -1961.7779 -120.19959 -15.043698 -184.52294 -161.03213 -1961.7779 0 1815200 -1961.7789 -1961.7789 31.514685 -7.5353535 75.869555 26.209852 -1961.7789 0 1815300 -1961.7789 -1961.7789 6.1414168 6.7026449 5.9093171 5.8122883 -1961.7789 0 1815400 -1961.7789 -1961.7789 -0.36377709 2.942041 -0.60265992 -3.4307124 -1961.7789 0 1815500 -1961.7789 -1961.7789 -0.15948095 -0.14175916 -0.13737041 -0.19931329 -1961.7789 0 1815600 -1961.7789 -1961.7789 -0.11767212 -0.17412421 -0.12218258 -0.056709563 -1961.7789 0 1815700 -1961.7789 -1961.7789 0.027506089 0.0124365 0.028111882 0.041969887 -1961.7789 0 1815800 -1961.7789 -1961.7789 -1.2868046e-05 0.00034616031 -0.00036439972 -2.0364723e-05 -1961.7789 0 1815900 -1961.7789 -1961.7789 -3.1148169e-07 -1.1130069e-06 -3.3513828e-07 5.1370011e-07 -1961.7789 0 1815945 -1961.7789 -1961.7789 9.5567357e-08 8.9899975e-08 1.0850979e-07 8.8292306e-08 -1961.7789 0 Loop time of 3.1556 on 1 procs for 906 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 = -1961.74090485 -1961.77886663 -1961.77886663 Force two-norm initial, final = 10.6368 1.70924e-10 Force max component initial, final = 10.1855 9.44739e-11 Final line search alpha, max atom move = 1 9.44739e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2709 | 2.2709 | 2.2709 | 0.0 | 71.96 Neigh | 0.38391 | 0.38391 | 0.38391 | 0.0 | 12.17 Comm | 0.12543 | 0.12543 | 0.12543 | 0.0 | 3.97 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.01 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.05 Other | | 0.3735 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 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 : 1815945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815945 -1962.4962 -1962.4962 -4391.8525 1066.0622 -116.49517 -14125.125 -1962.4962 0 1816000 -1962.5512 -1962.5512 17.068862 66.679558 78.293938 -93.76691 -1962.5512 0 1816100 -1962.5535 -1962.5535 -20.743049 -23.528828 -31.201318 -7.499001 -1962.5535 0 1816200 -1962.5535 -1962.5535 -9.1685644 -9.6794852 23.416677 -41.242885 -1962.5535 0 1816300 -1962.5535 -1962.5535 -0.69188665 -0.55312964 -0.75972624 -0.76280408 -1962.5535 0 1816400 -1962.5535 -1962.5535 0.084967937 0.11416909 0.32639035 -0.18565563 -1962.5535 0 1816500 -1962.5535 -1962.5535 0.061258881 0.0073944884 0.094789184 0.081592972 -1962.5535 0 1816600 -1962.5535 -1962.5535 0.032048855 0.047086367 0.044139956 0.0049202428 -1962.5535 0 1816700 -1962.5535 -1962.5535 -0.00010524164 0.00047881845 -0.00025312075 -0.00054142262 -1962.5535 0 1816800 -1962.5535 -1962.5535 5.1451535e-05 5.5063935e-05 8.121316e-05 1.8077511e-05 -1962.5535 0 1816894 -1962.5535 -1962.5535 1.1347388e-08 1.7117417e-08 1.3747747e-07 -1.2055272e-07 -1962.5535 0 Loop time of 3.55618 on 1 procs for 949 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.49621604 -1962.55348112 -1962.55348112 Force two-norm initial, final = 12.8548 7.78588e-10 Force max component initial, final = 12.2976 1.90338e-10 Final line search alpha, max atom move = 1 1.90338e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.678 | 2.678 | 2.678 | 0.0 | 75.31 Neigh | 0.4118 | 0.4118 | 0.4118 | 0.0 | 11.58 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 3.20 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Modify | 0.017377 | 0.017377 | 0.017377 | 0.0 | 0.49 Other | | 0.3349 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 230 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 : 1816894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816894 -1963.411 -1963.411 -5292.3245 982.09303 -191.48584 -16667.581 -1963.411 0 1816900 -1963.4648 -1963.4648 -3832.7817 -3513.8405 -6001.2894 -1983.2153 -1963.4648 0 1817000 -1963.4915 -1963.4915 185.23098 131.84401 203.89469 219.95425 -1963.4915 0 1817100 -1963.4918 -1963.4918 17.136848 32.181595 45.770898 -26.541949 -1963.4918 0 1817200 -1963.4918 -1963.4918 -8.6641072 -16.781668 -12.904601 3.6939475 -1963.4918 0 1817300 -1963.4918 -1963.4918 -8.0079019 -4.8286191 -13.793749 -5.4013381 -1963.4918 0 1817400 -1963.4918 -1963.4918 -1.3621601 -2.2668705 -1.8373333 0.017723404 -1963.4918 0 1817500 -1963.4918 -1963.4918 0.040167744 0.8350362 -0.64489367 -0.069639299 -1963.4918 0 1817557 -1963.4918 -1963.4918 -0.12491178 0.076092859 -0.43581526 -0.015012929 -1963.4918 0 Loop time of 2.69141 on 1 procs for 663 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 = -1963.41096215 -1963.49184085 -1963.49184085 Force two-norm initial, final = 15.1527 0.000428609 Force max component initial, final = 14.5058 0.000379144 Final line search alpha, max atom move = 1 0.000379144 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8121 | 1.8121 | 1.8121 | 0.0 | 67.33 Neigh | 0.56355 | 0.56355 | 0.56355 | 0.0 | 20.94 Comm | 0.12242 | 0.12242 | 0.12242 | 0.0 | 4.55 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.01 Modify | 0.013302 | 0.013302 | 0.013302 | 0.0 | 0.49 Other | | 0.1796 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 216 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 : 1817557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817557 -1964.4877 -1964.4877 -6158.9057 828.20251 -312.79452 -18992.125 -1964.4877 0 1817600 -1964.5888 -1964.5888 -1188.3565 160.2864 -3255.1671 -470.18872 -1964.5888 0 1817700 -1964.5947 -1964.5947 463.10921 792.42959 536.58294 60.315097 -1964.5947 0 1817800 -1964.5949 -1964.5949 -29.409729 -95.626418 26.500401 -19.103171 -1964.5949 0 1817900 -1964.5949 -1964.5949 -14.347562 9.8994762 -45.765695 -7.176469 -1964.5949 0 1818000 -1964.595 -1964.595 4.485941 2.413192 10.199649 0.84498183 -1964.595 0 1818100 -1964.595 -1964.595 0.24303233 2.3540315 -3.0317847 1.4068502 -1964.595 0 1818200 -1964.595 -1964.595 0.055285268 -0.22993185 -0.13835167 0.53413933 -1964.595 0 1818300 -1964.595 -1964.595 -0.02924517 0.14303408 -0.22635712 -0.0044124743 -1964.595 0 1818400 -1964.595 -1964.595 -0.0016533508 0.0003064699 -0.0028482179 -0.0024183043 -1964.595 0 1818500 -1964.595 -1964.595 -9.0676765e-07 -1.3158612e-06 -9.5342793e-07 -4.5101379e-07 -1964.595 0 1818549 -1964.595 -1964.595 3.2354049e-08 -1.2773493e-09 3.7514352e-08 6.0825144e-08 -1964.595 0 Loop time of 4.01929 on 1 procs for 992 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 = -1964.48772999 -1964.59495329 -1964.59495329 Force two-norm initial, final = 17.2597 2.00401e-10 Force max component initial, final = 16.5217 5.79139e-11 Final line search alpha, max atom move = 1 5.79139e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6947 | 2.6947 | 2.6947 | 0.0 | 67.05 Neigh | 0.71076 | 0.71076 | 0.71076 | 0.0 | 17.68 Comm | 0.15291 | 0.15291 | 0.15291 | 0.0 | 3.80 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.01 Modify | 0.013896 | 0.013896 | 0.013896 | 0.0 | 0.35 Other | | 0.4465 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 284 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 : 1818549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818549 -1965.7217 -1965.7217 -6968.7098 582.32844 -298.89242 -21189.565 -1965.7217 0 1818600 -1965.8512 -1965.8512 -565.78004 -604.96508 -1148.5145 56.139494 -1965.8512 0 1818700 -1965.8562 -1965.8562 175.69338 -20.420646 445.58897 101.91182 -1965.8562 0 1818800 -1965.8563 -1965.8563 7.0839488 14.338814 -2.6132301 9.5262627 -1965.8563 0 1818900 -1965.8563 -1965.8563 3.995862 10.361575 -3.1679278 4.793939 -1965.8563 0 1819000 -1965.8563 -1965.8563 0.47075543 -0.26547618 0.94412708 0.73361538 -1965.8563 0 1819100 -1965.8563 -1965.8563 0.32446689 0.7193819 0.48145529 -0.22743653 -1965.8563 0 1819200 -1965.8563 -1965.8563 0.21064298 0.39217734 0.37383492 -0.13408333 -1965.8563 0 1819300 -1965.8563 -1965.8563 0.02944338 0.052464911 -0.15829926 0.19416449 -1965.8563 0 1819400 -1965.8563 -1965.8563 9.6192641e-06 -9.3527417e-05 0.00026686034 -0.00014447513 -1965.8563 0 1819450 -1965.8563 -1965.8563 1.8216542e-05 2.6401225e-05 9.0708484e-06 1.9177553e-05 -1965.8563 0 Loop time of 3.57088 on 1 procs for 901 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 = -1965.72173914 -1965.85627833 -1965.85627833 Force two-norm initial, final = 19.2394 2.95869e-08 Force max component initial, final = 18.4242 2.29411e-08 Final line search alpha, max atom move = 1 2.29411e-08 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4723 | 2.4723 | 2.4723 | 0.0 | 69.24 Neigh | 0.62239 | 0.62239 | 0.62239 | 0.0 | 17.43 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 3.36 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.01 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.04 Other | | 0.3544 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 232 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 : 1819450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819450 -1967.0927 -1967.0927 -7406.0377 262.57258 -83.928663 -22396.757 -1967.0927 0 1819500 -1967.2429 -1967.2429 511.09483 1555.1143 1005.1232 -1026.953 -1967.2429 0 1819600 -1967.248 -1967.248 -50.737889 -46.312312 -30.524698 -75.376658 -1967.248 0 1819700 -1967.2481 -1967.2481 19.100119 -47.213702 -11.641508 116.15557 -1967.2481 0 1819800 -1967.2481 -1967.2481 0.5915953 5.1038347 -5.5221394 2.1930906 -1967.2481 0 1819900 -1967.2481 -1967.2481 0.071235784 0.10733064 0.19148142 -0.085104717 -1967.2481 0 1820000 -1967.2481 -1967.2481 -0.0076802732 -0.016479008 -0.018576949 0.012015138 -1967.2481 0 1820100 -1967.2481 -1967.2481 -0.0044863561 0.0051011775 0.02349272 -0.042052966 -1967.2481 0 1820200 -1967.2481 -1967.2481 3.7885445e-06 3.4092161e-06 3.8173949e-06 4.1390226e-06 -1967.2481 0 1820255 -1967.2481 -1967.2481 1.3218093e-08 5.1693777e-07 -2.0743202e-07 -2.6985147e-07 -1967.2481 0 Loop time of 3.23694 on 1 procs for 805 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 = -1967.09270373 -1967.24812365 -1967.24812365 Force two-norm initial, final = 20.3551 5.46427e-10 Force max component initial, final = 19.4632 4.48924e-10 Final line search alpha, max atom move = 1 4.48924e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1986 | 2.1986 | 2.1986 | 0.0 | 67.92 Neigh | 0.52019 | 0.52019 | 0.52019 | 0.0 | 16.07 Comm | 0.14855 | 0.14855 | 0.14855 | 0.0 | 4.59 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.01 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.04 Other | | 0.3678 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1820255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820255 -1968.5447 -1968.5447 -7648.7725 -403.87859 198.88193 -22741.321 -1968.5447 0 1820300 -1968.7011 -1968.7011 -95.723974 -657.03471 1353.3084 -983.44561 -1968.7011 0 1820400 -1968.7084 -1968.7084 -375.42653 -219.89112 -220.00112 -686.38736 -1968.7084 0 1820500 -1968.709 -1968.709 7.0402448 0.71736001 1.4411292 18.962245 -1968.709 0 1820600 -1968.709 -1968.709 2.2808504 6.3883433 -7.7621255 8.2163335 -1968.709 0 1820700 -1968.709 -1968.709 -1.5975671 -3.4947787 -0.41462473 -0.88329777 -1968.709 0 1820800 -1968.709 -1968.709 0.13714254 0.60603099 -0.33396024 0.13935687 -1968.709 0 1820900 -1968.709 -1968.709 -0.060952436 -0.08353497 0.10091955 -0.20024189 -1968.709 0 1821000 -1968.709 -1968.709 0.0015352705 -0.020152058 0.020134142 0.004623728 -1968.709 0 1821100 -1968.709 -1968.709 5.1031895e-06 2.8409547e-06 7.4016854e-06 5.0669286e-06 -1968.709 0 1821151 -1968.709 -1968.709 -8.9483761e-08 -3.354884e-08 -9.6449198e-08 -1.3845324e-07 -1968.709 0 Loop time of 3.53365 on 1 procs for 896 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.54465619 -1968.70899508 -1968.70899508 Force two-norm initial, final = 20.6929 2.69091e-10 Force max component initial, final = 19.7514 1.20259e-10 Final line search alpha, max atom move = 1 1.20259e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4985 | 2.4985 | 2.4985 | 0.0 | 70.71 Neigh | 0.51188 | 0.51188 | 0.51188 | 0.0 | 14.49 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 3.22 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.01 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.04 Other | | 0.4076 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 234 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 : 1821151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821151 -1969.9797 -1969.9797 -7482.3786 -1299.8694 574.29436 -21721.561 -1969.9797 0 1821200 -1970.124 -1970.124 181.72183 423.52891 93.245749 28.390839 -1970.124 0 1821300 -1970.1311 -1970.1311 27.837392 22.358884 54.870022 6.2832697 -1970.1311 0 1821400 -1970.1312 -1970.1312 -10.698415 57.514164 -125.08016 35.470752 -1970.1312 0 1821500 -1970.1312 -1970.1312 3.3587354 4.0261632 4.190217 1.859826 -1970.1312 0 1821600 -1970.1312 -1970.1312 0.52121481 0.5518316 -0.075895132 1.087708 -1970.1312 0 1821700 -1970.1312 -1970.1312 0.18327367 0.69867887 0.089176727 -0.23803459 -1970.1312 0 1821773 -1970.1312 -1970.1312 -0.19469532 -0.34723594 -0.020276627 -0.2165734 -1970.1312 0 Loop time of 2.4439 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 = -1969.97972884 -1970.13116101 -1970.13116101 Force two-norm initial, final = 19.812 0.000449451 Force max component initial, final = 18.8551 0.000301222 Final line search alpha, max atom move = 1 0.000301222 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6383 | 1.6383 | 1.6383 | 0.0 | 67.04 Neigh | 0.51478 | 0.51478 | 0.51478 | 0.0 | 21.06 Comm | 0.099576 | 0.099576 | 0.099576 | 0.0 | 4.07 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.04 Other | | 0.19 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1821773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821773 -1971.2456 -1971.2456 -6541.6548 -2303.1727 1288.7864 -18610.578 -1971.2456 0 1821800 -1971.3459 -1971.3459 -161.853 3614.8202 -2825.6191 -1274.7601 -1971.3459 0 1821900 -1971.3553 -1971.3553 39.246538 269.03807 -158.58118 7.2827234 -1971.3553 0 1822000 -1971.3557 -1971.3557 2.6566388 7.4631441 9.3054663 -8.798694 -1971.3557 0 1822100 -1971.3557 -1971.3557 -4.2597393 -5.9783344 -4.8520009 -1.9488827 -1971.3557 0 1822200 -1971.3557 -1971.3557 -0.87722269 -15.300246 -6.0643108 18.732889 -1971.3557 0 1822300 -1971.3557 -1971.3557 -0.52648686 0.13577382 -1.3602062 -0.35502819 -1971.3557 0 1822400 -1971.3557 -1971.3557 -0.11362895 -0.063116849 -0.20863628 -0.069133736 -1971.3557 0 1822500 -1971.3557 -1971.3557 -2.4883296e-06 -0.00014690306 0.00014185315 -2.4150758e-06 -1971.3557 0 1822600 -1971.3557 -1971.3557 1.6918884e-07 2.1595362e-07 1.3578586e-07 1.5582704e-07 -1971.3557 0 1822700 -1971.3557 -1971.3557 -2.1441962e-08 6.8439127e-09 -2.5507537e-08 -4.5662262e-08 -1971.3557 0 1822767 -1971.3557 -1971.3557 3.6072523e-09 2.0809065e-08 1.779492e-09 -1.17668e-08 -1971.3557 0 Loop time of 3.8745 on 1 procs for 994 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 = -1971.24555569 -1971.35573031 -1971.35573031 Force two-norm initial, final = 17.1016 2.98788e-11 Force max component initial, final = 16.1461 1.80446e-11 Final line search alpha, max atom move = 1 1.80446e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6643 | 2.6643 | 2.6643 | 0.0 | 68.76 Neigh | 0.58213 | 0.58213 | 0.58213 | 0.0 | 15.02 Comm | 0.1842 | 0.1842 | 0.1842 | 0.0 | 4.75 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.01 Modify | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.04 Other | | 0.4419 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 248 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 : 1822767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822767 -1972.1462 -1972.1462 -4559.4455 -3216.615 2264.3596 -12726.081 -1972.1462 0 1822800 -1972.1931 -1972.1931 -280.76184 -369.18373 -2568.9939 2095.8921 -1972.1931 0 1822900 -1972.1977 -1972.1977 -179.27271 -100.24172 -374.18099 -63.395434 -1972.1977 0 1823000 -1972.1977 -1972.1977 -10.070635 3.3475088 -41.740863 8.1814487 -1972.1977 0 1823100 -1972.1977 -1972.1977 -2.7500774 -2.6142577 -1.7556304 -3.8803439 -1972.1977 0 1823200 -1972.1977 -1972.1977 -0.22302045 -0.39558616 -0.21903664 -0.05443854 -1972.1977 0 1823300 -1972.1977 -1972.1977 -0.2898512 -0.40230251 -0.084048618 -0.38320247 -1972.1977 0 1823400 -1972.1977 -1972.1977 -0.022073644 0.014202867 -0.11972379 0.039299995 -1972.1977 0 1823500 -1972.1977 -1972.1977 -9.3083805e-05 -0.00068394641 0.00042914147 -2.4446481e-05 -1972.1977 0 1823600 -1972.1977 -1972.1977 5.4666809e-07 -1.2763539e-07 1.1252656e-06 6.4237408e-07 -1972.1977 0 1823700 -1972.1977 -1972.1977 2.0802899e-08 1.2444761e-08 1.3112896e-08 3.6851038e-08 -1972.1977 0 1823706 -1972.1977 -1972.1977 5.3185899e-08 1.1282983e-07 3.5203929e-07 -3.0531142e-07 -1972.1977 0 Loop time of 3.51261 on 1 procs for 939 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 = -1972.1461807 -1972.19774558 -1972.19774558 Force two-norm initial, final = 12.0998 4.18057e-10 Force max component initial, final = 11.0361 3.05173e-10 Final line search alpha, max atom move = 1 3.05173e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5515 | 2.5515 | 2.5515 | 0.0 | 72.64 Neigh | 0.43618 | 0.43618 | 0.43618 | 0.0 | 12.42 Comm | 0.16155 | 0.16155 | 0.16155 | 0.0 | 4.60 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.01 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.04 Other | | 0.3615 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 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 : 1823706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823706 -1972.5223 -1972.5223 -1958.775 -4122.3142 3373.1688 -5127.1795 -1972.5223 0 1823800 -1972.5306 -1972.5306 121.85474 120.87413 85.027098 159.66301 -1972.5306 0 1823900 -1972.5307 -1972.5307 0.038658585 5.8895423 -1.5802599 -4.1933066 -1972.5307 0 1824000 -1972.5307 -1972.5307 -3.6186274 -0.13029885 -5.2043677 -5.5212157 -1972.5307 0 1824100 -1972.5307 -1972.5307 1.2527125 1.2744213 2.5034045 -0.01968833 -1972.5307 0 1824200 -1972.5307 -1972.5307 0.21149473 -0.011147492 0.36091649 0.28471519 -1972.5307 0 1824300 -1972.5307 -1972.5307 -0.11010405 -0.17327725 -0.12541807 -0.031616835 -1972.5307 0 1824400 -1972.5307 -1972.5307 0.058405819 0.078693563 -0.0083385985 0.10486249 -1972.5307 0 1824500 -1972.5307 -1972.5307 0.00097870558 0.0058824349 0.0036632328 -0.006609551 -1972.5307 0 1824554 -1972.5307 -1972.5307 1.4768448e-05 1.1825358e-05 -0.0001046175 0.00013709749 -1972.5307 0 Loop time of 3.19206 on 1 procs for 848 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 = -1972.52229439 -1972.53065663 -1972.53065663 Force two-norm initial, final = 6.57089 2.04041e-07 Force max component initial, final = 4.44504 1.1886e-07 Final line search alpha, max atom move = 1 1.1886e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3004 | 2.3004 | 2.3004 | 0.0 | 72.07 Neigh | 0.29552 | 0.29552 | 0.29552 | 0.0 | 9.26 Comm | 0.25268 | 0.25268 | 0.25268 | 0.0 | 7.92 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.01701 | 0.01701 | 0.01701 | 0.0 | 0.53 Other | | 0.3261 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60258 ave 60258 max 60258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60258 Ave neighs/atom = 519.466 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 : 1824554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824554 -1972.354 -1972.354 826.61413 -4510.4493 4229.7246 2760.5671 -1972.354 0 1824600 -1972.3571 -1972.3571 -22.613942 -44.479666 -24.865156 1.5029964 -1972.3571 0 1824700 -1972.3572 -1972.3572 -13.872025 -3.9168395 7.2252937 -44.924528 -1972.3572 0 1824800 -1972.3572 -1972.3572 2.5641859 3.5644021 3.4443027 0.68385279 -1972.3572 0 1824900 -1972.3572 -1972.3572 -0.62635266 -0.62823106 -0.78660067 -0.46422626 -1972.3572 0 1825000 -1972.3572 -1972.3572 0.001651232 -0.0028456836 -0.010008188 0.017807567 -1972.3572 0 1825100 -1972.3572 -1972.3572 0.00088666286 -0.00085503375 0.0051762035 -0.0016611811 -1972.3572 0 1825200 -1972.3572 -1972.3572 -1.0679994e-06 -7.500714e-07 -6.2187032e-07 -1.8320565e-06 -1972.3572 0 1825285 -1972.3572 -1972.3572 9.4103672e-08 5.7126282e-08 1.6497821e-07 6.0206523e-08 -1972.3572 0 Loop time of 2.76788 on 1 procs for 731 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 = -1972.35400175 -1972.3572412 -1972.3572412 Force two-norm initial, final = 5.92995 2.62404e-10 Force max component initial, final = 3.90991 1.42995e-10 Final line search alpha, max atom move = 1 1.42995e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0899 | 2.0899 | 2.0899 | 0.0 | 75.50 Neigh | 0.29948 | 0.29948 | 0.29948 | 0.0 | 10.82 Comm | 0.16265 | 0.16265 | 0.16265 | 0.0 | 5.88 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.05 Other | | 0.2143 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 Neighbor list builds = 124 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 : 1825285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825285 -1971.7771 -1971.7771 3182.8735 -4298.0659 4651.9605 9194.7259 -1971.7771 0 1825300 -1971.798 -1971.798 -1206.9113 -2401.2596 -3108.6177 1889.1434 -1971.798 0 1825400 -1971.8022 -1971.8022 -145.73436 -199.96659 -105.19027 -132.04621 -1971.8022 0 1825500 -1971.8022 -1971.8022 -0.55730358 0.8828412 -0.18783103 -2.3669209 -1971.8022 0 1825600 -1971.8022 -1971.8022 -1.3360166 -1.4180461 -1.1882627 -1.4017409 -1971.8022 0 1825700 -1971.8022 -1971.8022 0.083071169 0.10335579 0.046238287 0.099619427 -1971.8022 0 1825783 -1971.8022 -1971.8022 -5.4135319e-05 -0.00029983157 0.00010909734 2.8328278e-05 -1971.8022 0 Loop time of 2.01152 on 1 procs for 498 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 = -1971.77710956 -1971.80223154 -1971.80223154 Force two-norm initial, final = 10.0415 1.13206e-06 Force max component initial, final = 7.97092 2.60026e-07 Final line search alpha, max atom move = 1 2.60026e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3677 | 1.3677 | 1.3677 | 0.0 | 67.99 Neigh | 0.31405 | 0.31405 | 0.31405 | 0.0 | 15.61 Comm | 0.098703 | 0.098703 | 0.098703 | 0.0 | 4.91 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.23 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 1825783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825783 -1972.4679 -1972.4679 -3847.9969 -747.33717 -163.82194 -10632.832 -1972.4679 0 1825800 -1972.4983 -1972.4983 -89.442071 -852.92489 -978.82088 1563.4196 -1972.4983 0 1825900 -1972.5032 -1972.5032 -197.35076 -96.273991 -202.20009 -293.5782 -1972.5032 0 1826000 -1972.5034 -1972.5034 4.5279135 -4.3189075 5.6253123 12.277336 -1972.5034 0 1826100 -1972.5034 -1972.5034 -5.3245425 -5.0059253 -7.2327891 -3.7349131 -1972.5034 0 1826200 -1972.5034 -1972.5034 1.2580713 1.6198597 1.7164406 0.43791361 -1972.5034 0 1826300 -1972.5034 -1972.5034 0.035614346 -0.18843384 -0.28542248 0.58069936 -1972.5034 0 1826400 -1972.5034 -1972.5034 0.012449502 0.032521695 0.011541902 -0.0067150918 -1972.5034 0 1826500 -1972.5034 -1972.5034 1.2425805e-05 -0.00010082653 0.00014227656 -4.1726146e-06 -1972.5034 0 1826600 -1972.5034 -1972.5034 2.3089806e-06 1.1954438e-06 3.4379188e-06 2.293579e-06 -1972.5034 0 1826674 -1972.5034 -1972.5034 -9.9890443e-08 -1.7780473e-07 1.5749989e-07 -2.7936648e-07 -1972.5034 0 Loop time of 3.28965 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 = -1972.46785436 -1972.5033792 -1972.5033792 Force two-norm initial, final = 9.72471 3.24787e-10 Force max component initial, final = 9.21926 2.42241e-10 Final line search alpha, max atom move = 1 2.42241e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4444 | 2.4444 | 2.4444 | 0.0 | 74.31 Neigh | 0.36135 | 0.36135 | 0.36135 | 0.0 | 10.98 Comm | 0.17095 | 0.17095 | 0.17095 | 0.0 | 5.20 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.04 Other | | 0.3112 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 1826674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826674 -1971.7848 -1971.7848 4021.8503 -4408.3887 5106.7124 11367.227 -1971.7848 0 1826700 -1971.8186 -1971.8186 -675.2549 -622.0494 -1869.9643 466.24896 -1971.8186 0 1826800 -1971.8218 -1971.8218 -35.208232 30.817161 -86.634257 -49.807599 -1971.8218 0 1826900 -1971.8219 -1971.8219 5.052475 4.4204021 3.1588368 7.578186 -1971.8219 0 1827000 -1971.8219 -1971.8219 -0.8358731 -0.7463803 -0.97922171 -0.78201729 -1971.8219 0 1827100 -1971.8219 -1971.8219 -0.078552618 -0.15152628 0.4879997 -0.57213128 -1971.8219 0 1827200 -1971.8219 -1971.8219 -0.10481222 -0.033837242 -0.12903806 -0.15156135 -1971.8219 0 1827300 -1971.8219 -1971.8219 -0.060532245 -0.070231785 -0.0089984575 -0.10236649 -1971.8219 0 1827400 -1971.8219 -1971.8219 0.019784175 0.0093312494 0.031001297 0.019019978 -1971.8219 0 1827500 -1971.8219 -1971.8219 0.006241696 0.0061587156 0.0027050455 0.009861327 -1971.8219 0 1827600 -1971.8219 -1971.8219 0.00067266389 0.00092680098 0.00040634694 0.00068484373 -1971.8219 0 1827700 -1971.8219 -1971.8219 8.2913862e-07 5.8571195e-06 3.7149843e-07 -3.741202e-06 -1971.8219 0 1827800 -1971.8219 -1971.8219 3.6942695e-08 -1.9607796e-07 2.22429e-07 8.4477045e-08 -1971.8219 0 1827859 -1971.8219 -1971.8219 -7.6021923e-08 -9.6214071e-09 -1.0279834e-07 -1.1564602e-07 -1971.8219 0 Loop time of 3.59588 on 1 procs for 1185 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 = -1971.78478011 -1971.82192487 -1971.82192487 Force two-norm initial, final = 11.9181 1.44581e-10 Force max component initial, final = 9.85368 1.00241e-10 Final line search alpha, max atom move = 1 1.00241e-10 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6374 | 2.6374 | 2.6374 | 0.0 | 73.35 Neigh | 0.38983 | 0.38983 | 0.38983 | 0.0 | 10.84 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 3.13 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.01 Modify | 0.01411 | 0.01411 | 0.01411 | 0.0 | 0.39 Other | | 0.4417 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 1827859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827859 -1970.9955 -1970.9955 4816.1482 -3773.7782 4786.5833 13435.64 -1970.9955 0 1827900 -1971.0417 -1971.0417 371.66379 233.10801 371.40899 510.47436 -1971.0417 0 1828000 -1971.0441 -1971.0441 -13.666123 -13.485043 1.7904032 -29.30373 -1971.0441 0 1828100 -1971.0441 -1971.0441 3.9473707 6.9318545 -1.079952 5.9902097 -1971.0441 0 1828200 -1971.0441 -1971.0441 5.5964431 4.8871853 7.3835615 4.5185825 -1971.0441 0 1828300 -1971.0441 -1971.0441 7.0997303 11.047109 1.653333 8.5987486 -1971.0441 0 1828400 -1971.0441 -1971.0441 3.5180265 2.4273451 0.097236157 8.0294982 -1971.0441 0 1828500 -1971.0441 -1971.0441 -0.1398087 -0.13487021 0.036867862 -0.32142376 -1971.0441 0 1828600 -1971.0441 -1971.0441 -0.00030331902 -0.0025328702 7.853284e-05 0.0015443803 -1971.0441 0 1828700 -1971.0441 -1971.0441 0.00021467362 -0.0004899346 0.00052750167 0.00060645378 -1971.0441 0 1828800 -1971.0441 -1971.0441 4.3826094e-08 -1.115291e-07 2.2940974e-08 2.200664e-07 -1971.0441 0 1828864 -1971.0441 -1971.0441 -6.5664073e-08 3.2741813e-09 -1.947149e-07 -5.5514979e-09 -1971.0441 0 Loop time of 2.97302 on 1 procs for 1005 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 = -1970.99554091 -1971.04409627 -1971.04409627 Force two-norm initial, final = 13.3384 1.81551e-10 Force max component initial, final = 11.6494 1.68856e-10 Final line search alpha, max atom move = 1 1.68856e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1608 | 2.1608 | 2.1608 | 0.0 | 72.68 Neigh | 0.37009 | 0.37009 | 0.37009 | 0.0 | 12.45 Comm | 0.16527 | 0.16527 | 0.16527 | 0.0 | 5.56 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.02 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.06 Other | | 0.2747 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 Neighbor list builds = 233 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 : 1828864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828864 -1970.2415 -1970.2415 4731.8198 -3142.4447 4125.4584 13212.446 -1970.2415 0 1828900 -1970.2841 -1970.2841 -104.45137 -316.36371 410.71891 -407.70932 -1970.2841 0 1829000 -1970.2875 -1970.2875 -18.167171 -27.417528 17.986392 -45.070375 -1970.2875 0 1829100 -1970.2876 -1970.2876 -9.9538908 7.1655937 -13.373156 -23.65411 -1970.2876 0 1829200 -1970.2876 -1970.2876 5.4335896 16.829057 13.849822 -14.37811 -1970.2876 0 1829300 -1970.2876 -1970.2876 -0.36243511 1.2991051 -3.959156 1.5727456 -1970.2876 0 1829400 -1970.2876 -1970.2876 0.0087855243 0.019422585 -0.0049366818 0.011870669 -1970.2876 0 1829500 -1970.2876 -1970.2876 -0.0022547625 0.0018219733 -0.0068426526 -0.0017436084 -1970.2876 0 1829600 -1970.2876 -1970.2876 0.0003104439 0.0013776082 0.0015091651 -0.0019554416 -1970.2876 0 1829700 -1970.2876 -1970.2876 1.8541202e-06 3.1927895e-06 -1.6904368e-05 1.9273939e-05 -1970.2876 0 1829800 -1970.2876 -1970.2876 -7.4106233e-09 -2.2967125e-09 -2.4836687e-08 4.9015298e-09 -1970.2876 0 1829845 -1970.2876 -1970.2876 -1.1928547e-07 -1.4116026e-07 -5.2552434e-08 -1.6414373e-07 -1970.2876 0 Loop time of 2.92981 on 1 procs for 981 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 = -1970.24150066 -1970.28760399 -1970.28760399 Force two-norm initial, final = 12.8481 1.94614e-10 Force max component initial, final = 11.459 1.42353e-10 Final line search alpha, max atom move = 1 1.42353e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2252 | 2.2252 | 2.2252 | 0.0 | 75.95 Neigh | 0.33377 | 0.33377 | 0.33377 | 0.0 | 11.39 Comm | 0.14441 | 0.14441 | 0.14441 | 0.0 | 4.93 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.05 Other | | 0.2246 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 230 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 : 1829845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829845 -1969.5898 -1969.5898 4074.4481 -2557.0094 3324.48 11455.874 -1969.5898 0 1829900 -1969.6241 -1969.6241 344.60661 723.77957 529.16827 -219.12801 -1969.6241 0 1830000 -1969.625 -1969.625 16.505439 -114.77998 21.195143 143.10115 -1969.625 0 1830100 -1969.625 -1969.625 -50.851298 -29.452236 -62.328568 -60.773088 -1969.625 0 1830200 -1969.625 -1969.625 3.208066 -1.9425824 2.6151283 8.9516522 -1969.625 0 1830300 -1969.625 -1969.625 -0.097850266 -0.14507398 0.11391921 -0.26239603 -1969.625 0 1830400 -1969.625 -1969.625 -0.0024317652 -0.0068865536 0.010108964 -0.010517706 -1969.625 0 1830500 -1969.625 -1969.625 -1.0577603e-05 4.3356272e-05 -4.5881146e-05 -2.9207937e-05 -1969.625 0 1830600 -1969.625 -1969.625 -1.7713931e-09 1.5483192e-07 2.2467119e-07 -3.8481729e-07 -1969.625 0 1830656 -1969.625 -1969.625 -1.5085636e-07 -1.9602695e-07 -2.2906756e-07 -2.7474571e-08 -1969.625 0 Loop time of 2.12559 on 1 procs for 811 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.58984394 -1969.62504116 -1969.62504116 Force two-norm initial, final = 11.0583 3.06513e-10 Force max component initial, final = 9.93823 1.9876e-10 Final line search alpha, max atom move = 1 1.9876e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 65.60 Neigh | 0.42331 | 0.42331 | 0.42331 | 0.0 | 19.91 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 4.80 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.05 Other | | 0.2044 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 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 : 1830656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830656 -1969.0759 -1969.0759 3365.8666 -1743.5215 2602.1037 9239.0177 -1969.0759 0 1830700 -1969.0974 -1969.0974 -391.17667 473.33854 -889.85221 -757.01634 -1969.0974 0 1830800 -1969.0984 -1969.0984 -37.662109 -108.8668 -0.60551832 -3.5140141 -1969.0984 0 1830900 -1969.0985 -1969.0985 -3.1578624 -6.5583038 -1.1634831 -1.7518003 -1969.0985 0 1831000 -1969.0985 -1969.0985 -2.5158724 -4.0984423 0.87146208 -4.3206368 -1969.0985 0 1831100 -1969.0985 -1969.0985 0.11053024 0.060382565 0.035206689 0.23600148 -1969.0985 0 1831200 -1969.0985 -1969.0985 0.036808715 -0.016250028 0.035277241 0.09139893 -1969.0985 0 1831300 -1969.0985 -1969.0985 0.011525673 -0.0029409216 0.034827296 0.0026906434 -1969.0985 0 1831311 -1969.0985 -1969.0985 -0.0051739395 0.0025281797 -0.0082362253 -0.0098137729 -1969.0985 0 Loop time of 1.38559 on 1 procs for 655 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 = -1969.07585005 -1969.09845311 -1969.09845311 Force two-norm initial, final = 8.83823 1.34409e-05 Force max component initial, final = 8.01699 8.51556e-06 Final line search alpha, max atom move = 1 8.51556e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.064 | 1.064 | 1.064 | 0.0 | 76.79 Neigh | 0.14091 | 0.14091 | 0.14091 | 0.0 | 10.17 Comm | 0.049945 | 0.049945 | 0.049945 | 0.0 | 3.60 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.07 Other | | 0.1295 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 1831311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831311 -1968.7181 -1968.7181 2243.1573 -1330.8875 1684.9717 6375.3875 -1968.7181 0 1831400 -1968.729 -1968.729 14.630362 28.488611 5.4496627 9.9528113 -1968.729 0 1831500 -1968.7291 -1968.7291 -4.7808318 -29.139014 19.132353 -4.3358341 -1968.7291 0 1831600 -1968.7291 -1968.7291 2.0338953 19.318653 -1.4000823 -11.816885 -1968.7291 0 1831700 -1968.7291 -1968.7291 -8.0370529 -3.7527616 -14.393742 -5.9646551 -1968.7291 0 1831800 -1968.7291 -1968.7291 -0.42063894 -0.55419898 0.18446846 -0.8921863 -1968.7291 0 1831900 -1968.7291 -1968.7291 -0.12593515 -0.031660215 -0.18402894 -0.16211631 -1968.7291 0 1832000 -1968.7291 -1968.7291 -0.12709201 -0.23476278 -0.1169447 -0.029568552 -1968.7291 0 1832100 -1968.7291 -1968.7291 0.0023430038 0.0037092099 0.0035539915 -0.00023418999 -1968.7291 0 1832200 -1968.7291 -1968.7291 4.2542333e-06 5.6038196e-06 5.3838569e-06 1.7750234e-06 -1968.7291 0 1832281 -1968.7291 -1968.7291 -2.2214868e-07 -1.9963376e-06 1.6748165e-06 -3.4492494e-07 -1968.7291 0 Loop time of 2.94518 on 1 procs for 970 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 = -1968.71807448 -1968.7291079 -1968.7291079 Force two-norm initial, final = 6.0994 2.28801e-09 Force max component initial, final = 5.53326 1.73294e-09 Final line search alpha, max atom move = 1 1.73294e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2672 | 2.2672 | 2.2672 | 0.0 | 76.98 Neigh | 0.27374 | 0.27374 | 0.27374 | 0.0 | 9.29 Comm | 0.11791 | 0.11791 | 0.11791 | 0.0 | 4.00 Output | 0.016025 | 0.016025 | 0.016025 | 0.0 | 0.54 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.06 Other | | 0.2687 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832281 -1968.5243 -1968.5243 1157.2479 -729.96257 805.19213 3396.514 -1968.5243 0 1832300 -1968.527 -1968.527 53.126562 -898.09516 497.38621 560.08863 -1968.527 0 1832400 -1968.5275 -1968.5275 -17.770801 -22.790884 -34.297353 3.7758349 -1968.5275 0 1832500 -1968.5275 -1968.5275 -4.2935301 -1.9716032 -7.5689844 -3.3400027 -1968.5275 0 1832600 -1968.5275 -1968.5275 -0.81107196 -0.29191531 -0.84242227 -1.2988783 -1968.5275 0 1832700 -1968.5275 -1968.5275 0.013997197 0.033819934 0.1181322 -0.10996054 -1968.5275 0 1832800 -1968.5275 -1968.5275 -0.0026490101 -0.0018443972 0.0072401109 -0.013342744 -1968.5275 0 1832900 -1968.5275 -1968.5275 -0.00060840156 -0.012672936 0.0065973633 0.004250368 -1968.5275 0 1833000 -1968.5275 -1968.5275 -0.00023418714 0.0012315677 -0.003292874 0.0013587449 -1968.5275 0 1833100 -1968.5275 -1968.5275 -1.9183388e-07 -7.5456593e-07 -2.0959931e-07 3.886636e-07 -1968.5275 0 1833164 -1968.5275 -1968.5275 2.7580395e-08 1.3871255e-08 4.0695196e-08 2.8174735e-08 -1968.5275 0 Loop time of 2.54422 on 1 procs for 883 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 = -1968.5242505 -1968.52751999 -1968.52751999 Force two-norm initial, final = 3.2401 7.12009e-11 Force max component initial, final = 2.94828 3.53271e-11 Final line search alpha, max atom move = 1 3.53271e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0019 | 2.0019 | 2.0019 | 0.0 | 78.68 Neigh | 0.15968 | 0.15968 | 0.15968 | 0.0 | 6.28 Comm | 0.089552 | 0.089552 | 0.089552 | 0.0 | 3.52 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.02 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.05 Other | | 0.2913 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 146 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 : 1833164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833164 -1968.4968 -1968.4968 193.38475 -106.93766 142.31357 544.77833 -1968.4968 0 1833200 -1968.4969 -1968.4969 13.680222 37.096801 27.315879 -23.372013 -1968.4969 0 1833300 -1968.4969 -1968.4969 -0.99576051 -0.67031335 -0.98463441 -1.3323338 -1968.4969 0 1833400 -1968.4969 -1968.4969 0.071384065 -0.023749608 -0.08823085 0.32613265 -1968.4969 0 1833500 -1968.4969 -1968.4969 0.0022357078 -0.0041223761 0.059602674 -0.048773174 -1968.4969 0 1833554 -1968.4969 -1968.4969 0.014128681 0.029883152 0.027195811 -0.014692921 -1968.4969 0 Loop time of 1.01695 on 1 procs for 390 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 = -1968.49684415 -1968.49692928 -1968.49692928 Force two-norm initial, final = 0.520599 3.75447e-05 Force max component initial, final = 0.472919 2.59418e-05 Final line search alpha, max atom move = 1 2.59418e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67538 | 0.67538 | 0.67538 | 0.0 | 66.41 Neigh | 0.14692 | 0.14692 | 0.14692 | 0.0 | 14.45 Comm | 0.043749 | 0.043749 | 0.043749 | 0.0 | 4.30 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.06 Other | | 0.1501 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833554 -1968.6365 -1968.6365 -787.41343 426.23569 -478.39366 -2310.0823 -1968.6365 0 1833600 -1968.638 -1968.638 -21.722633 -15.580663 -29.009402 -20.577834 -1968.638 0 1833700 -1968.638 -1968.638 -6.6884018 -3.3295577 -0.46146589 -16.274182 -1968.638 0 1833800 -1968.638 -1968.638 0.81783341 -3.439601 3.7688539 2.1242474 -1968.638 0 1833900 -1968.638 -1968.638 0.26949487 0.31071875 0.17178568 0.32598017 -1968.638 0 1834000 -1968.638 -1968.638 2.8478105e-05 0.00028743104 0.00032065605 -0.00052265278 -1968.638 0 1834029 -1968.638 -1968.638 -0.0019952011 -0.0019404323 -0.0022917148 -0.0017534561 -1968.638 0 Loop time of 1.83179 on 1 procs for 475 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 = -1968.63651519 -1968.63802369 -1968.63802369 Force two-norm initial, final = 2.17575 3.02318e-06 Force max component initial, final = 2.0054 1.98935e-06 Final line search alpha, max atom move = 1 1.98935e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 69.89 Neigh | 0.28011 | 0.28011 | 0.28011 | 0.0 | 15.29 Comm | 0.10498 | 0.10498 | 0.10498 | 0.0 | 5.73 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.04 Other | | 0.1655 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 1834029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834029 -1968.942 -1968.942 -1762.4345 1123.361 -1335.4204 -5075.2442 -1968.942 0 1834100 -1968.9492 -1968.9492 52.999912 57.781151 62.687977 38.530607 -1968.9492 0 1834200 -1968.9494 -1968.9494 -45.583311 -10.556182 -49.597771 -76.59598 -1968.9494 0 1834300 -1968.9494 -1968.9494 -4.3758039 0.61881273 -6.6066431 -7.1395814 -1968.9494 0 1834400 -1968.9494 -1968.9494 0.81578284 0.67119471 0.76223789 1.0139159 -1968.9494 0 1834500 -1968.9494 -1968.9494 0.1505385 0.26893332 -0.38335491 0.5660371 -1968.9494 0 1834600 -1968.9494 -1968.9494 -0.053257361 0.0028426858 0.0017197233 -0.16433449 -1968.9494 0 1834700 -1968.9494 -1968.9494 0.050154893 0.029600988 0.079242661 0.04162103 -1968.9494 0 1834800 -1968.9494 -1968.9494 0.00060897711 0.0080263057 -0.0011803953 -0.005018979 -1968.9494 0 1834900 -1968.9494 -1968.9494 8.3770018e-06 0.00011435533 -0.00012349181 3.4267489e-05 -1968.9494 0 1834995 -1968.9494 -1968.9494 2.0635223e-05 2.9022887e-05 2.1639679e-05 1.1243104e-05 -1968.9494 0 Loop time of 3.13383 on 1 procs for 966 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 = -1968.94200669 -1968.94938981 -1968.94938981 Force two-norm initial, final = 4.86184 3.29469e-08 Force max component initial, final = 4.40562 2.51899e-08 Final line search alpha, max atom move = 1 2.51899e-08 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4 | 2.4 | 2.4 | 0.0 | 76.58 Neigh | 0.22636 | 0.22636 | 0.22636 | 0.0 | 7.22 Comm | 0.15074 | 0.15074 | 0.15074 | 0.0 | 4.81 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.02 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.05 Other | | 0.3545 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 154 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 : 1834995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834995 -1969.4061 -1969.4061 -2697 1539.9803 -2025.4741 -7605.5061 -1969.4061 0 1835000 -1969.4175 -1969.4175 -19.488913 2630.9867 -1284.8377 -1404.6157 -1969.4175 0 1835100 -1969.4229 -1969.4229 -13.873692 10.318365 -36.075427 -15.864013 -1969.4229 0 1835200 -1969.423 -1969.423 -4.1744032 -13.62668 -11.692315 12.795785 -1969.423 0 1835300 -1969.423 -1969.423 -3.2586331 -4.8241635 -4.5989084 -0.35282753 -1969.423 0 1835400 -1969.423 -1969.423 8.176043e-06 0.12075703 0.13417792 -0.25491043 -1969.423 0 1835500 -1969.423 -1969.423 -0.1562991 0.694257 0.43626639 -1.5994207 -1969.423 0 1835600 -1969.423 -1969.423 -0.0011233007 -0.0018043557 -0.0019241905 0.00035864405 -1969.423 0 1835700 -1969.423 -1969.423 -9.9461256e-08 -1.8993403e-06 8.1761281e-07 7.8334374e-07 -1969.423 0 1835800 -1969.423 -1969.423 1.3877081e-07 2.0593295e-07 2.1397814e-07 -3.5986597e-09 -1969.423 0 1835900 -1969.423 -1969.423 -8.4915766e-09 -2.2188695e-08 1.7439258e-10 -3.4604274e-09 -1969.423 0 1835950 -1969.423 -1969.423 -1.9722196e-09 3.356267e-09 1.0871954e-08 -2.014488e-08 -1969.423 0 Loop time of 3.33462 on 1 procs for 955 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.4060683 -1969.4230024 -1969.4230024 Force two-norm initial, final = 7.2687 2.76577e-11 Force max component initial, final = 6.60128 1.74853e-11 Final line search alpha, max atom move = 1 1.74853e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4645 | 2.4645 | 2.4645 | 0.0 | 73.91 Neigh | 0.35035 | 0.35035 | 0.35035 | 0.0 | 10.51 Comm | 0.17709 | 0.17709 | 0.17709 | 0.0 | 5.31 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.04 Other | | 0.341 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1835950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835950 -1970.0128 -1970.0128 -3468.1635 2089.7847 -2723.6207 -9770.6545 -1970.0128 0 1836000 -1970.0404 -1970.0404 -534.36559 -180.2467 -155.06528 -1267.7848 -1970.0404 0 1836100 -1970.0414 -1970.0414 49.108065 146.71066 -59.073047 59.686579 -1970.0414 0 1836200 -1970.0414 -1970.0414 -2.051626 -6.0656275 -3.8930839 3.8038334 -1970.0414 0 1836300 -1970.0414 -1970.0414 -0.16313273 -7.0171497 -2.798793 9.3265446 -1970.0414 0 1836400 -1970.0414 -1970.0414 -0.36739479 -2.4416093 -1.0925264 2.4319513 -1970.0414 0 1836500 -1970.0414 -1970.0414 1.9835181 0.77394137 2.0160682 3.1605448 -1970.0414 0 1836600 -1970.0414 -1970.0414 -0.13400456 -0.61052407 -0.051015645 0.25952605 -1970.0414 0 1836700 -1970.0414 -1970.0414 0.080610129 0.12294291 -0.17455075 0.29343823 -1970.0414 0 1836800 -1970.0414 -1970.0414 0.0017703718 0.0013739637 0.0026036829 0.0013334689 -1970.0414 0 1836900 -1970.0414 -1970.0414 -6.1760286e-08 -7.3939532e-07 5.6152433e-07 -7.4098627e-09 -1970.0414 0 1837000 -1970.0414 -1970.0414 -7.0668956e-07 -5.9672997e-07 -9.2264238e-07 -6.0069634e-07 -1970.0414 0 1837003 -1970.0414 -1970.0414 -7.9563221e-08 -8.2153979e-08 -8.3268198e-08 -7.3267485e-08 -1970.0414 0 Loop time of 2.57412 on 1 procs for 1053 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 = -1970.01279656 -1970.04139456 -1970.04139456 Force two-norm initial, final = 9.3851 1.70101e-10 Force max component initial, final = 8.47904 7.22469e-11 Final line search alpha, max atom move = 1 7.22469e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8752 | 1.8752 | 1.8752 | 0.0 | 72.85 Neigh | 0.40159 | 0.40159 | 0.40159 | 0.0 | 15.60 Comm | 0.096043 | 0.096043 | 0.096043 | 0.0 | 3.73 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.02 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.07 Other | | 0.1992 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1837003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837003 -1970.7337 -1970.7337 -4056.8711 2606.0745 -3409.3754 -11367.312 -1970.7337 0 1837100 -1970.7729 -1970.7729 -140.01799 -207.30721 98.127782 -310.87455 -1970.7729 0 1837200 -1970.7732 -1970.7732 9.1007297 3.8194538 17.480288 6.0024477 -1970.7732 0 1837300 -1970.7732 -1970.7732 33.354906 -13.909937 39.906294 74.068361 -1970.7732 0 1837400 -1970.7732 -1970.7732 2.0749028 -3.4529829 -1.3769191 11.05461 -1970.7732 0 1837500 -1970.7732 -1970.7732 0.026125118 0.092913546 -0.23746155 0.22292336 -1970.7732 0 1837600 -1970.7732 -1970.7732 -0.014646407 -0.018766981 -0.02025271 -0.0049195286 -1970.7732 0 1837700 -1970.7732 -1970.7732 -0.00025871695 -0.0044467573 0.0053279002 -0.0016572938 -1970.7732 0 1837800 -1970.7732 -1970.7732 -4.4884138e-06 -5.2237265e-06 -3.2740223e-06 -4.9674927e-06 -1970.7732 0 1837825 -1970.7732 -1970.7732 8.7490301e-08 1.8050065e-07 -1.1627168e-07 1.9824193e-07 -1970.7732 0 Loop time of 1.74455 on 1 procs for 822 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.73370992 -1970.77319343 -1970.77319343 Force two-norm initial, final = 11.0071 2.92423e-10 Force max component initial, final = 9.86236 1.72004e-10 Final line search alpha, max atom move = 1 1.72004e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2479 | 1.2479 | 1.2479 | 0.0 | 71.53 Neigh | 0.25882 | 0.25882 | 0.25882 | 0.0 | 14.84 Comm | 0.062163 | 0.062163 | 0.062163 | 0.0 | 3.56 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.07 Other | | 0.1743 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1837825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837825 -1971.5137 -1971.5137 -4349.0783 3185.2998 -4024.2752 -12208.259 -1971.5137 0 1837900 -1971.5581 -1971.5581 558.7029 497.00187 630.83274 548.27409 -1971.5581 0 1838000 -1971.5591 -1971.5591 -37.898835 -56.434975 -13.602033 -43.659496 -1971.5591 0 1838100 -1971.5591 -1971.5591 -11.81333 -8.0445238 -21.534455 -5.8610127 -1971.5591 0 1838200 -1971.5591 -1971.5591 -5.9306376 -5.0172683 -1.8251334 -10.949511 -1971.5591 0 1838300 -1971.5591 -1971.5591 -0.80662289 -1.3084341 0.15047303 -1.2619076 -1971.5591 0 1838400 -1971.5591 -1971.5591 0.45865193 0.8763572 0.05177923 0.44781937 -1971.5591 0 1838500 -1971.5591 -1971.5591 0.14101874 0.55937897 -0.1049211 -0.031401644 -1971.5591 0 1838600 -1971.5591 -1971.5591 0.010581783 0.015379382 0.0058452759 0.01052069 -1971.5591 0 1838700 -1971.5591 -1971.5591 -0.00010581307 -7.2516545e-05 -0.00010492305 -0.00013999963 -1971.5591 0 1838800 -1971.5591 -1971.5591 2.2877628e-07 5.5047164e-07 9.6390536e-08 3.946667e-08 -1971.5591 0 1838841 -1971.5591 -1971.5591 -3.0476432e-08 -2.2604112e-08 -5.2036469e-08 -1.6788716e-08 -1971.5591 0 Loop time of 2.9948 on 1 procs for 1016 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.51369026 -1971.5591404 -1971.5591404 Force two-norm initial, final = 11.9738 7.64067e-11 Force max component initial, final = 10.5892 4.51269e-11 Final line search alpha, max atom move = 1 4.51269e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.091 | 2.091 | 2.091 | 0.0 | 69.82 Neigh | 0.47322 | 0.47322 | 0.47322 | 0.0 | 15.80 Comm | 0.15773 | 0.15773 | 0.15773 | 0.0 | 5.27 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.02 Modify | 0.0019264 | 0.0019264 | 0.0019264 | 0.0 | 0.06 Other | | 0.2705 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60069 ave 60069 max 60069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60069 Ave neighs/atom = 517.836 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 : 1838841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838841 -1972.2578 -1972.2578 -4060.7977 3771.693 -4527.4439 -11426.642 -1972.2578 0 1838900 -1972.2965 -1972.2965 -736.63849 -409.79833 -1505.4689 -294.64819 -1972.2965 0 1839000 -1972.2982 -1972.2982 -89.719747 54.675051 -74.691844 -249.14245 -1972.2982 0 1839100 -1972.2982 -1972.2982 -2.5564518 -31.272713 11.254967 12.348391 -1972.2982 0 1839200 -1972.2982 -1972.2982 -0.31228234 -0.33557694 -0.48936612 -0.11190396 -1972.2982 0 1839291 -1972.2982 -1972.2982 0.034059875 -0.44524938 0.17410183 0.37332717 -1972.2982 0 Loop time of 1.4792 on 1 procs for 450 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 = -1972.25777699 -1972.29822406 -1972.29822406 Force two-norm initial, final = 11.5951 0.000548345 Force max component initial, final = 9.9085 0.000385922 Final line search alpha, max atom move = 1 0.000385922 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93261 | 0.93261 | 0.93261 | 0.0 | 63.05 Neigh | 0.34027 | 0.34027 | 0.34027 | 0.0 | 23.00 Comm | 0.054428 | 0.054428 | 0.054428 | 0.0 | 3.68 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.06 Other | | 0.1509 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60029 ave 60029 max 60029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60029 Ave neighs/atom = 517.491 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 : 1839291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839291 -1972.8201 -1972.8201 -2933.878 4349.6665 -4784.4075 -8366.893 -1972.8201 0 1839300 -1972.8368 -1972.8368 -979.2849 1076.7254 -4554.5826 540.00251 -1972.8368 0 1839400 -1972.8427 -1972.8427 -51.984652 -60.775044 314.45937 -409.63829 -1972.8427 0 1839500 -1972.8428 -1972.8428 4.7485075 -1.1547786 18.995094 -3.5947934 -1972.8428 0 1839600 -1972.8428 -1972.8428 3.1625501 7.8201359 9.9210305 -8.2535161 -1972.8428 0 1839700 -1972.8428 -1972.8428 -0.53231583 -2.8388708 1.7377097 -0.49578641 -1972.8428 0 1839800 -1972.8428 -1972.8428 0.11829662 0.052727338 0.037323756 0.26483878 -1972.8428 0 1839900 -1972.8428 -1972.8428 -0.0079920833 -0.012756245 -0.004495122 -0.0067248832 -1972.8428 0 1840000 -1972.8428 -1972.8428 -1.9933463e-05 5.137388e-05 -0.00057602445 0.00046485019 -1972.8428 0 Loop time of 2.27937 on 1 procs for 709 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 = -1972.82011837 -1972.84282948 -1972.84282948 Force two-norm initial, final = 9.47277 7.75704e-07 Force max component initial, final = 7.25344 4.99363e-07 Final line search alpha, max atom move = 1 4.99363e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6112 | 1.6112 | 1.6112 | 0.0 | 70.69 Neigh | 0.33099 | 0.33099 | 0.33099 | 0.0 | 14.52 Comm | 0.13193 | 0.13193 | 0.13193 | 0.0 | 5.79 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0014575 | 0.0014575 | 0.0014575 | 0.0 | 0.06 Other | | 0.2035 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 1840000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840000 -1973.0149 -1973.0149 -851.36313 4772.0377 -4657.0958 -2669.0313 -1973.0149 0 1840100 -1973.0182 -1973.0182 -0.71315905 2.1156474 4.1209717 -8.3760962 -1973.0182 0 1840200 -1973.0182 -1973.0182 -0.63269982 -0.62377359 -1.0329597 -0.24136617 -1973.0182 0 1840300 -1973.0182 -1973.0182 -0.99928751 -0.34757627 -0.7856601 -1.8646262 -1973.0182 0 1840389 -1973.0182 -1973.0182 -0.4380359 -0.31154683 -1.0484439 0.045883071 -1973.0182 0 Loop time of 1.00678 on 1 procs for 389 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.01494218 -1973.01822153 -1973.01822153 Force two-norm initial, final = 6.27841 0.00101035 Force max component initial, final = 4.13624 0.000908887 Final line search alpha, max atom move = 1 0.000908887 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75557 | 0.75557 | 0.75557 | 0.0 | 75.05 Neigh | 0.11687 | 0.11687 | 0.11687 | 0.0 | 11.61 Comm | 0.04787 | 0.04787 | 0.04787 | 0.0 | 4.75 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.07 Other | | 0.08568 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1840389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840389 -1972.6804 -1972.6804 2029.0307 4888.4992 -4132.1707 5330.7636 -1972.6804 0 1840400 -1972.6872 -1972.6872 253.75822 801.07248 -245.97688 206.17905 -1972.6872 0 1840500 -1972.6888 -1972.6888 -264.63581 -447.19326 -278.32282 -68.391348 -1972.6888 0 1840600 -1972.6889 -1972.6889 37.478234 49.243173 37.556238 25.635291 -1972.6889 0 1840700 -1972.6889 -1972.6889 0.79882313 0.25893616 0.26847134 1.8690619 -1972.6889 0 1840800 -1972.6889 -1972.6889 0.21721332 -0.98630463 1.3892181 0.24872648 -1972.6889 0 1840900 -1972.6889 -1972.6889 -0.10966724 -0.32260996 0.076741629 -0.083133388 -1972.6889 0 1841000 -1972.6889 -1972.6889 -0.012701126 -0.021945 0.020128221 -0.036286598 -1972.6889 0 1841100 -1972.6889 -1972.6889 -0.003891184 -0.00046918128 -0.0029808575 -0.0082235133 -1972.6889 0 1841200 -1972.6889 -1972.6889 0.0015999455 0.00090170553 0.0015014579 0.0023966731 -1972.6889 0 1841300 -1972.6889 -1972.6889 -2.8281688e-07 1.4415597e-05 -2.1854064e-05 6.5900169e-06 -1972.6889 0 1841400 -1972.6889 -1972.6889 -7.2319409e-08 1.9306748e-07 -9.0127654e-08 -3.1989805e-07 -1972.6889 0 1841436 -1972.6889 -1972.6889 -4.7494514e-08 -3.4310077e-07 -4.3345881e-08 2.439631e-07 -1972.6889 0 Loop time of 2.25684 on 1 procs for 1047 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 = -1972.68035527 -1972.68885721 -1972.68885721 Force two-norm initial, final = 7.37075 3.80058e-10 Force max component initial, final = 4.62029 2.9736e-10 Final line search alpha, max atom move = 1 2.9736e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7514 | 1.7514 | 1.7514 | 0.0 | 77.61 Neigh | 0.20714 | 0.20714 | 0.20714 | 0.0 | 9.18 Comm | 0.096548 | 0.096548 | 0.096548 | 0.0 | 4.28 Output | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.02 Modify | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.08 Other | | 0.1994 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 148 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841436 -1971.7816 -1971.7816 5157.54 4456.922 -3225.3453 14241.043 -1971.7816 0 1841500 -1971.8365 -1971.8365 490.36826 350.28752 2666.836 -1546.0187 -1971.8365 0 1841600 -1971.8377 -1971.8377 6.0559633 -31.272494 71.040277 -21.599893 -1971.8377 0 1841700 -1971.8377 -1971.8377 1.0567418 -0.0088760697 2.0926814 1.0864201 -1971.8377 0 1841800 -1971.8377 -1971.8377 8.9463083 1.0445453 13.974775 11.819604 -1971.8377 0 1841900 -1971.8377 -1971.8377 -0.43590517 -0.3850207 -0.039625427 -0.88306938 -1971.8377 0 1842000 -1971.8377 -1971.8377 0.27337991 0.46537744 -0.072647506 0.42740978 -1971.8377 0 1842100 -1971.8377 -1971.8377 -0.0038049596 -0.0034312316 -0.0034384013 -0.004545246 -1971.8377 0 1842200 -1971.8377 -1971.8377 -9.6720191e-05 2.1769503e-05 -0.00020204493 -0.00010988515 -1971.8377 0 1842246 -1971.8377 -1971.8377 5.5611874e-07 8.2148419e-06 -5.5587645e-06 -9.8772117e-07 -1971.8377 0 Loop time of 2.08325 on 1 procs for 810 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 = -1971.78158748 -1971.83770339 -1971.83770339 Force two-norm initial, final = 13.8481 1.04935e-08 Force max component initial, final = 12.3444 7.12241e-09 Final line search alpha, max atom move = 1 7.12241e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4665 | 1.4665 | 1.4665 | 0.0 | 70.40 Neigh | 0.27385 | 0.27385 | 0.27385 | 0.0 | 13.15 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 4.87 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.02 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.07 Other | | 0.2394 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 198 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842246 -1970.4549 -1970.4549 7874.5554 3570.4177 -2155.3641 22208.613 -1970.4549 0 1842300 -1970.5772 -1970.5772 -1210.9597 -2166.8087 -1700.1895 234.11898 -1970.5772 0 1842400 -1970.5828 -1970.5828 -34.012576 116.32289 -67.554889 -150.80573 -1970.5828 0 1842500 -1970.5829 -1970.5829 -1.0395137 -0.048577583 6.4179587 -9.4879221 -1970.5829 0 1842600 -1970.5829 -1970.5829 4.2389418 -7.1987714 1.0399828 18.875614 -1970.5829 0 1842700 -1970.5829 -1970.5829 -0.52001378 -1.4418429 -0.1227704 0.0045719955 -1970.5829 0 1842800 -1970.5829 -1970.5829 -0.007118633 -0.0063786821 0.0018755737 -0.016852791 -1970.5829 0 1842900 -1970.5829 -1970.5829 0.013926717 0.020674391 0.010526812 0.010578948 -1970.5829 0 1843000 -1970.5829 -1970.5829 -9.8269124e-06 0.00030429906 0.00019362474 -0.00052740453 -1970.5829 0 1843100 -1970.5829 -1970.5829 8.9368798e-08 -2.5255839e-07 4.735451e-07 4.7119689e-08 -1970.5829 0 1843124 -1970.5829 -1970.5829 4.5253862e-08 1.0740387e-07 -4.8738653e-08 7.7096368e-08 -1970.5829 0 Loop time of 2.72621 on 1 procs for 878 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 = -1970.45493477 -1970.58286654 -1970.58286654 Force two-norm initial, final = 20.5826 1.33148e-10 Force max component initial, final = 19.2563 9.31704e-11 Final line search alpha, max atom move = 1 9.31704e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1193 | 2.1193 | 2.1193 | 0.0 | 77.74 Neigh | 0.28719 | 0.28719 | 0.28719 | 0.0 | 10.53 Comm | 0.089813 | 0.089813 | 0.089813 | 0.0 | 3.29 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.02 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.05 Other | | 0.2281 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 1843124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843124 -1968.9251 -1968.9251 9551.235 2342.6155 -1232.4382 27543.528 -1968.9251 0 1843200 -1969.1072 -1969.1072 -1880.8494 -6859.4542 2222.4238 -1005.5178 -1969.1072 0 1843300 -1969.1103 -1969.1103 -26.46585 -37.778259 -29.773678 -11.845614 -1969.1103 0 1843400 -1969.1104 -1969.1104 -10.379139 -15.591258 -35.401899 19.855739 -1969.1104 0 1843500 -1969.1104 -1969.1104 -9.3822369 -1.8091321 -16.035296 -10.302283 -1969.1104 0 1843600 -1969.1104 -1969.1104 -0.2447364 -0.021686949 -0.066771415 -0.64575085 -1969.1104 0 1843700 -1969.1104 -1969.1104 -0.012518118 0.043048915 -0.026731744 -0.053871525 -1969.1104 0 1843800 -1969.1104 -1969.1104 -2.7424848e-05 0.00015550883 7.4399853e-05 -0.00031218323 -1969.1104 0 1843900 -1969.1104 -1969.1104 1.8014348e-07 1.9267272e-07 2.3676291e-07 1.1099482e-07 -1969.1104 0 1843909 -1969.1104 -1969.1104 9.2509897e-08 3.3852795e-07 -2.5985507e-08 -3.5012756e-08 -1969.1104 0 Loop time of 2.92592 on 1 procs for 785 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 = -1968.92509125 -1969.11038395 -1969.11038395 Force two-norm initial, final = 25.199 3.45896e-10 Force max component initial, final = 23.8924 2.93841e-10 Final line search alpha, max atom move = 1 2.93841e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9657 | 1.9657 | 1.9657 | 0.0 | 67.18 Neigh | 0.57568 | 0.57568 | 0.57568 | 0.0 | 19.68 Comm | 0.12975 | 0.12975 | 0.12975 | 0.0 | 4.43 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.04 Other | | 0.2532 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 264 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 : 1843909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843909 -1967.3795 -1967.3795 9953.1587 1015.8238 -565.23733 29408.89 -1967.3795 0 1844000 -1967.584 -1967.584 -28.001052 158.5282 -154.53661 -87.994741 -1967.584 0 1844100 -1967.5858 -1967.5858 36.77486 62.425278 12.300995 35.598305 -1967.5858 0 1844200 -1967.5858 -1967.5858 -3.2143995 -1.5986525 -2.555177 -5.4893691 -1967.5858 0 1844300 -1967.5858 -1967.5858 0.17674019 4.3045867 -4.8531637 1.0787975 -1967.5858 0 1844400 -1967.5858 -1967.5858 0.067369918 0.39101599 0.90418105 -1.0930873 -1967.5858 0 1844500 -1967.5858 -1967.5858 0.065004707 -0.16444921 -0.28692323 0.64638656 -1967.5858 0 1844600 -1967.5858 -1967.5858 -0.015269723 -0.072197068 0.20789359 -0.18150569 -1967.5858 0 1844700 -1967.5858 -1967.5858 -0.0015123174 -0.00080859934 -0.0040385229 0.00031017004 -1967.5858 0 1844800 -1967.5858 -1967.5858 -0.00028852955 -0.00042793082 -0.00032214614 -0.0001155117 -1967.5858 0 Loop time of 2.88218 on 1 procs for 891 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 = -1967.37954346 -1967.58580055 -1967.58580055 Force two-norm initial, final = 26.8037 8.86294e-07 Force max component initial, final = 25.5242 3.71665e-07 Final line search alpha, max atom move = 1 3.71665e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0588 | 2.0588 | 2.0588 | 0.0 | 71.43 Neigh | 0.38665 | 0.38665 | 0.38665 | 0.0 | 13.42 Comm | 0.11993 | 0.11993 | 0.11993 | 0.0 | 4.16 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.01 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.05 Other | | 0.3149 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1844800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844800 -1965.9301 -1965.9301 9603.1422 1.4670915 -167.64051 28975.6 -1965.9301 0 1844900 -1966.1251 -1966.1251 -68.518771 -73.212121 -85.181843 -47.162348 -1966.1251 0 1845000 -1966.1266 -1966.1266 41.057424 61.484115 75.839416 -14.151258 -1966.1266 0 1845100 -1966.1266 -1966.1266 -1.7980866 -6.9656583 -3.3124693 4.8838677 -1966.1266 0 1845200 -1966.1266 -1966.1266 8.8123706 2.2087525 15.646936 8.581423 -1966.1266 0 1845300 -1966.1266 -1966.1266 -1.6785136 4.7971649 -3.0489852 -6.7837205 -1966.1266 0 1845400 -1966.1266 -1966.1266 -2.5251849 0.43089924 -1.9965281 -6.0099259 -1966.1266 0 1845500 -1966.1266 -1966.1266 0.14691321 -0.34556781 0.93759493 -0.15128748 -1966.1266 0 1845600 -1966.1266 -1966.1266 0.29242756 0.40265388 0.70510405 -0.23047525 -1966.1266 0 1845683 -1966.1266 -1966.1266 -0.21532763 -0.25893024 -0.36131533 -0.02573733 -1966.1266 0 Loop time of 2.70429 on 1 procs for 883 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 = -1965.93007427 -1966.12664801 -1966.12664801 Force two-norm initial, final = 26.3705 0.000448806 Force max component initial, final = 25.1628 0.000313937 Final line search alpha, max atom move = 1 0.000313937 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9745 | 1.9745 | 1.9745 | 0.0 | 73.01 Neigh | 0.35001 | 0.35001 | 0.35001 | 0.0 | 12.94 Comm | 0.10852 | 0.10852 | 0.10852 | 0.0 | 4.01 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 0.06 Other | | 0.2693 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1845683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845683 -1964.6272 -1964.6272 8841.7462 -576.07191 11.605296 27089.705 -1964.6272 0 1845700 -1964.7728 -1964.7728 642.08899 -62.938596 -880.01719 2869.2228 -1964.7728 0 1845800 -1964.7968 -1964.7968 -56.105058 86.252587 -258.60831 4.0405493 -1964.7968 0 1845900 -1964.7969 -1964.7969 11.325379 -31.889097 83.04414 -17.178906 -1964.7969 0 1846000 -1964.7969 -1964.7969 26.820982 28.990287 14.981836 36.490823 -1964.7969 0 1846100 -1964.7969 -1964.7969 1.291765 1.6390878 0.93752442 1.2986827 -1964.7969 0 1846200 -1964.7969 -1964.7969 1.272529 0.81624161 2.3323116 0.66903383 -1964.7969 0 1846300 -1964.7969 -1964.7969 -0.19342242 -2.0148524 -0.38914852 1.8237337 -1964.7969 0 1846400 -1964.7969 -1964.7969 -0.0088073934 0.1200698 -0.22349147 0.076999494 -1964.7969 0 1846500 -1964.7969 -1964.7969 -2.093555e-05 -0.00023826238 0.00039327835 -0.00021782261 -1964.7969 0 1846600 -1964.7969 -1964.7969 -3.3627597e-06 7.2370426e-05 -2.7005924e-05 -5.545278e-05 -1964.7969 0 1846615 -1964.7969 -1964.7969 5.947073e-06 7.4774694e-06 5.4536639e-06 4.9100857e-06 -1964.7969 0 Loop time of 2.9687 on 1 procs for 932 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 = -1964.62715592 -1964.79687732 -1964.79687732 Force two-norm initial, final = 24.6346 1.02806e-08 Force max component initial, final = 23.5389 6.50163e-09 Final line search alpha, max atom move = 1 6.50163e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2306 | 2.2306 | 2.2306 | 0.0 | 75.14 Neigh | 0.33138 | 0.33138 | 0.33138 | 0.0 | 11.16 Comm | 0.14154 | 0.14154 | 0.14154 | 0.0 | 4.77 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.02 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.06 Other | | 0.2629 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 237 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 : 1846615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846615 -1963.4899 -1963.4899 7915.8422 -882.14449 142.37417 24487.297 -1963.4899 0 1846700 -1963.6251 -1963.6251 -1846.0081 -2635.6877 -2216.1571 -686.17955 -1963.6251 0 1846800 -1963.6269 -1963.6269 -6.8559213 -4.2767927 51.763518 -68.054489 -1963.6269 0 1846900 -1963.6269 -1963.6269 -21.546212 -54.651621 -14.364708 4.3776947 -1963.6269 0 1847000 -1963.627 -1963.627 50.571198 88.549473 17.475721 45.6884 -1963.627 0 1847100 -1963.627 -1963.627 2.473793 6.2878296 0.29603541 0.83751407 -1963.627 0 1847200 -1963.627 -1963.627 0.00069405196 0.035358194 -0.0010191305 -0.032256908 -1963.627 0 1847300 -1963.627 -1963.627 0.00030209007 -0.00052329175 0.0024027259 -0.0009731639 -1963.627 0 1847400 -1963.627 -1963.627 -1.4294083e-07 -4.898615e-08 -2.2212544e-07 -1.577109e-07 -1963.627 0 1847435 -1963.627 -1963.627 -5.0185117e-07 -1.0467226e-06 -3.0161118e-08 -4.2866974e-07 -1963.627 0 Loop time of 3.26686 on 1 procs for 820 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 = -1963.48985954 -1963.62696151 -1963.62696151 Force two-norm initial, final = 22.2469 9.90172e-10 Force max component initial, final = 21.2896 9.10577e-10 Final line search alpha, max atom move = 1 9.10577e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2286 | 2.2286 | 2.2286 | 0.0 | 68.22 Neigh | 0.64296 | 0.64296 | 0.64296 | 0.0 | 19.68 Comm | 0.1626 | 0.1626 | 0.1626 | 0.0 | 4.98 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.01 Modify | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.06 Other | | 0.2305 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 259 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 : 1847435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847435 -1962.5236 -1962.5236 6711.2603 -1162.0723 235.2113 21060.642 -1962.5236 0 1847500 -1962.625 -1962.625 -195.78297 -339.79383 -166.93274 -80.62234 -1962.625 0 1847600 -1962.6265 -1962.6265 24.092274 53.576216 -57.734262 76.434869 -1962.6265 0 1847700 -1962.6265 -1962.6265 13.823016 42.068713 -64.873826 64.274162 -1962.6265 0 1847800 -1962.6265 -1962.6265 3.0749984 0.14320361 -2.7523805 11.834172 -1962.6265 0 1847900 -1962.6265 -1962.6265 0.13983377 0.059754106 0.23656566 0.12318154 -1962.6265 0 1847909 -1962.6265 -1962.6265 0.18904293 0.2878461 0.160882 0.11840069 -1962.6265 0 Loop time of 1.30807 on 1 procs for 474 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.52359223 -1962.62651477 -1962.62651477 Force two-norm initial, final = 19.1503 0.000376495 Force max component initial, final = 18.32 0.000250519 Final line search alpha, max atom move = 1 0.000250519 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92332 | 0.92332 | 0.92332 | 0.0 | 70.59 Neigh | 0.24077 | 0.24077 | 0.24077 | 0.0 | 18.41 Comm | 0.049816 | 0.049816 | 0.049816 | 0.0 | 3.81 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.07 Other | | 0.09311 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 227 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 : 1847909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847909 -1961.7193 -1961.7193 5566.5706 -1241.5938 255.16684 17686.139 -1961.7193 0 1848000 -1961.792 -1961.792 -61.463303 -63.929372 -157.44292 36.982379 -1961.792 0 1848100 -1961.7926 -1961.7926 14.881309 8.8166951 -1.6127189 37.439949 -1961.7926 0 1848200 -1961.7926 -1961.7926 -1.409318 -1.8320184 -3.5835542 1.1876187 -1961.7926 0 1848300 -1961.7926 -1961.7926 0.84767938 -0.68225422 0.71207589 2.5132165 -1961.7926 0 1848400 -1961.7926 -1961.7926 -0.75260563 -1.8960874 0.24498664 -0.60671612 -1961.7926 0 1848500 -1961.7926 -1961.7926 -0.042566153 0.005770276 -0.11346878 -0.019999952 -1961.7926 0 1848600 -1961.7926 -1961.7926 -0.0026378627 -0.0035116275 -0.00049135939 -0.0039106013 -1961.7926 0 1848700 -1961.7926 -1961.7926 0.00026547702 0.00017485013 0.00021059222 0.00041098871 -1961.7926 0 1848800 -1961.7926 -1961.7926 -7.4183725e-07 -1.2051498e-07 -1.5371731e-06 -5.6782365e-07 -1961.7926 0 1848844 -1961.7926 -1961.7926 1.876249e-09 -1.6739072e-07 -9.064912e-08 2.6366859e-07 -1961.7926 0 Loop time of 3.07569 on 1 procs for 935 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 = -1961.71930369 -1961.79261994 -1961.79261994 Force two-norm initial, final = 16.09 3.38884e-10 Force max component initial, final = 15.3917 2.29463e-10 Final line search alpha, max atom move = 1 2.29463e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3316 | 2.3316 | 2.3316 | 0.0 | 75.81 Neigh | 0.37049 | 0.37049 | 0.37049 | 0.0 | 12.05 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 3.89 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.01 Modify | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.06 Other | | 0.2516 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1848844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848844 -1961.0704 -1961.0704 4511.7923 -1094.106 236.15235 14393.33 -1961.0704 0 1848900 -1961.1181 -1961.1181 -98.284969 -15.735785 -36.020504 -243.09862 -1961.1181 0 1849000 -1961.1195 -1961.1195 41.162912 105.33722 -11.069403 29.220923 -1961.1195 0 1849100 -1961.1195 -1961.1195 2.8298629 11.422713 -3.3964586 0.46333386 -1961.1195 0 1849200 -1961.1195 -1961.1195 0.99527198 1.1444449 0.39685501 1.444516 -1961.1195 0 1849300 -1961.1195 -1961.1195 1.0065661 0.36246176 -0.084165976 2.7414024 -1961.1195 0 1849400 -1961.1195 -1961.1195 0.046191449 0.31281827 -0.20198916 0.027745238 -1961.1195 0 1849500 -1961.1195 -1961.1195 0.031314351 -0.30388905 -0.062685765 0.46051787 -1961.1195 0 1849600 -1961.1195 -1961.1195 -0.041917959 -0.040146183 -0.040762724 -0.044844971 -1961.1195 0 1849700 -1961.1195 -1961.1195 -0.0028324626 0.0029909045 -0.0052140235 -0.0062742688 -1961.1195 0 1849800 -1961.1195 -1961.1195 -0.00044050117 -1.4033854e-05 -0.00070202866 -0.00060544099 -1961.1195 0 1849900 -1961.1195 -1961.1195 -4.1849008e-07 -4.8129684e-07 -4.418472e-07 -3.3232621e-07 -1961.1195 0 1849956 -1961.1195 -1961.1195 -4.0298811e-06 -6.6014438e-06 -1.3935907e-05 8.4477074e-06 -1961.1195 0 Loop time of 3.14055 on 1 procs for 1112 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 = -1961.07044753 -1961.11950003 -1961.11950003 Force two-norm initial, final = 13.0918 1.53694e-08 Force max component initial, final = 12.5311 1.21364e-08 Final line search alpha, max atom move = 1 1.21364e-08 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2402 | 2.2402 | 2.2402 | 0.0 | 71.33 Neigh | 0.38911 | 0.38911 | 0.38911 | 0.0 | 12.39 Comm | 0.17796 | 0.17796 | 0.17796 | 0.0 | 5.67 Output | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.02 Modify | 0.0025983 | 0.0025983 | 0.0025983 | 0.0 | 0.08 Other | | 0.33 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 206 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 : 1849956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849956 -1960.5703 -1960.5703 3303.0485 -1109.6549 56.670874 10962.13 -1960.5703 0 1850000 -1960.5981 -1960.5981 -99.057795 -130.30362 -139.66995 -27.199817 -1960.5981 0 1850100 -1960.5995 -1960.5995 -74.94611 15.12393 -169.30052 -70.661741 -1960.5995 0 1850200 -1960.5996 -1960.5996 1.9862269 1.3593416 -1.7732814 6.3726204 -1960.5996 0 1850300 -1960.5996 -1960.5996 -8.5695813 -12.157779 -12.055762 -1.4952029 -1960.5996 0 1850400 -1960.5996 -1960.5996 0.48081887 0.27709818 0.61436526 0.55099317 -1960.5996 0 1850500 -1960.5996 -1960.5996 -0.00072651283 -0.0029385948 0.0029485614 -0.0021895051 -1960.5996 0 1850600 -1960.5996 -1960.5996 -1.3012123e-05 9.042741e-05 -8.4079526e-05 -4.5384254e-05 -1960.5996 0 1850700 -1960.5996 -1960.5996 9.6187414e-07 1.7859509e-06 1.2301204e-06 -1.3044883e-07 -1960.5996 0 1850743 -1960.5996 -1960.5996 5.9613511e-07 -1.7767255e-06 3.1170342e-06 4.4809663e-07 -1960.5996 0 Loop time of 2.08453 on 1 procs for 787 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 = -1960.5702813 -1960.59956405 -1960.59956405 Force two-norm initial, final = 9.99648 3.16303e-09 Force max component initial, final = 9.54698 2.71526e-09 Final line search alpha, max atom move = 1 2.71526e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4949 | 1.4949 | 1.4949 | 0.0 | 71.72 Neigh | 0.25455 | 0.25455 | 0.25455 | 0.0 | 12.21 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 5.49 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.02 Modify | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 0.08 Other | | 0.2184 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 1850743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850743 -1960.2117 -1960.2117 2439.6131 -690.15787 83.595071 7925.4022 -1960.2117 0 1850800 -1960.2264 -1960.2264 -55.028807 154.0095 -142.81971 -176.2762 -1960.2264 0 1850900 -1960.227 -1960.227 -8.7482221 -4.6720307 10.521783 -32.094419 -1960.227 0 1851000 -1960.227 -1960.227 -3.4799722 -6.3244609 -1.9008267 -2.2146291 -1960.227 0 1851100 -1960.227 -1960.227 -3.7153641 -3.4274642 -17.992502 10.273874 -1960.227 0 1851200 -1960.227 -1960.227 1.2892451 0.093734273 2.320279 1.4537221 -1960.227 0 1851300 -1960.227 -1960.227 -0.11572473 0.63802705 -0.0022400258 -0.98296121 -1960.227 0 1851400 -1960.227 -1960.227 -0.28730445 -0.098031867 -0.28621665 -0.47766485 -1960.227 0 1851473 -1960.227 -1960.227 0.0094689388 0.028366083 -0.0015033468 0.0015440803 -1960.227 0 Loop time of 2.07528 on 1 procs for 730 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 = -1960.21166185 -1960.22701036 -1960.22701036 Force two-norm initial, final = 7.21297 0.000119324 Force max component initial, final = 6.90403 2.72758e-05 Final line search alpha, max atom move = 1 2.72758e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 69.19 Neigh | 0.26053 | 0.26053 | 0.26053 | 0.0 | 12.55 Comm | 0.12417 | 0.12417 | 0.12417 | 0.0 | 5.98 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 0.09 Other | | 0.2527 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1851473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851473 -1959.9892 -1959.9892 1495.6969 -498.00321 81.096745 4903.9973 -1959.9892 0 1851500 -1959.9946 -1959.9946 254.22393 135.92279 -11.941008 638.69 -1959.9946 0 1851600 -1959.9952 -1959.9952 -21.031563 15.284045 -75.612417 -2.7663169 -1959.9952 0 1851700 -1959.9952 -1959.9952 -8.2148682 -10.706568 -7.111126 -6.8269107 -1959.9952 0 1851800 -1959.9952 -1959.9952 -0.87377805 3.3148021 -4.2814405 -1.6546957 -1959.9952 0 1851900 -1959.9952 -1959.9952 -0.036170486 0.27115923 0.0015486785 -0.38121937 -1959.9952 0 1852000 -1959.9952 -1959.9952 -0.036711924 0.058274579 -0.0081255378 -0.16028481 -1959.9952 0 1852100 -1959.9952 -1959.9952 0.00028010679 0.0013210917 0.0028412356 -0.0033220069 -1959.9952 0 1852200 -1959.9952 -1959.9952 -7.4510241e-05 0.0011387912 0.00041202979 -0.0017743517 -1959.9952 0 1852300 -1959.9952 -1959.9952 -5.618115e-07 -2.9978051e-07 1.7900091e-06 -3.1756631e-06 -1959.9952 0 1852334 -1959.9952 -1959.9952 7.2891349e-08 -3.951843e-08 3.6785949e-08 2.2140653e-07 -1959.9952 0 Loop time of 2.70148 on 1 procs for 861 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 = -1959.98922782 -1959.99518818 -1959.99518818 Force two-norm initial, final = 4.46749 2.70691e-10 Force max component initial, final = 4.27281 1.9291e-10 Final line search alpha, max atom move = 1 1.9291e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.909 | 1.909 | 1.909 | 0.0 | 70.67 Neigh | 0.39049 | 0.39049 | 0.39049 | 0.0 | 14.45 Comm | 0.16084 | 0.16084 | 0.16084 | 0.0 | 5.95 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Modify | 0.0017512 | 0.0017512 | 0.0017512 | 0.0 | 0.06 Other | | 0.239 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 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 : 1852334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852334 -1959.9006 -1959.9006 605.83479 -158.66807 62.107436 1914.065 -1959.9006 0 1852400 -1959.9015 -1959.9015 -48.120915 -10.623882 -72.372926 -61.365937 -1959.9015 0 1852500 -1959.9016 -1959.9016 -3.8219216 -6.3146656 -6.1046442 0.95354493 -1959.9016 0 1852600 -1959.9016 -1959.9016 -1.2199224 -0.47525555 -2.2102017 -0.97430994 -1959.9016 0 1852700 -1959.9016 -1959.9016 0.57919303 1.8667185 -0.94787208 0.8187327 -1959.9016 0 1852800 -1959.9016 -1959.9016 0.0012224043 0.0024496336 0.0070481282 -0.005830549 -1959.9016 0 1852900 -1959.9016 -1959.9016 0.00017808065 -0.00014447497 0.00057658359 0.00010213334 -1959.9016 0 1853000 -1959.9016 -1959.9016 1.1376113e-05 -6.1749766e-07 -1.6413604e-06 3.6387196e-05 -1959.9016 0 1853100 -1959.9016 -1959.9016 7.2428362e-08 3.4405709e-07 -1.3779161e-07 1.1019601e-08 -1959.9016 0 1853146 -1959.9016 -1959.9016 1.0450193e-08 3.3701954e-08 -1.5276995e-08 1.292562e-08 -1959.9016 0 Loop time of 1.63676 on 1 procs for 812 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 = -1959.90060408 -1959.90156608 -1959.90156608 Force two-norm initial, final = 1.7452 5.87593e-11 Force max component initial, final = 1.66791 2.93692e-11 Final line search alpha, max atom move = 1 2.93692e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 74.13 Neigh | 0.13009 | 0.13009 | 0.13009 | 0.0 | 7.95 Comm | 0.089147 | 0.089147 | 0.089147 | 0.0 | 5.45 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.02 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.10 Other | | 0.2023 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853146 -1959.945 -1959.945 -182.59779 209.96853 19.69222 -777.45412 -1959.945 0 1853200 -1959.9452 -1959.9452 60.518676 -75.715832 99.199162 158.0727 -1959.9452 0 1853300 -1959.9452 -1959.9452 4.4011342 3.2133695 5.9521285 4.0379045 -1959.9452 0 1853400 -1959.9452 -1959.9452 -0.34487253 -1.0429608 -0.51707777 0.52542102 -1959.9452 0 1853500 -1959.9452 -1959.9452 0.010038642 -0.0085442004 -0.02684691 0.065507036 -1959.9452 0 1853600 -1959.9452 -1959.9452 -0.027825186 -0.00075024527 -0.02873016 -0.053995154 -1959.9452 0 1853700 -1959.9452 -1959.9452 -0.0010445129 -0.0025801741 -1.6049142e-05 -0.00053731554 -1959.9452 0 1853800 -1959.9452 -1959.9452 -0.00082125846 -0.0011973316 -0.0003987672 -0.00086767661 -1959.9452 0 1853900 -1959.9452 -1959.9452 5.4256247e-06 0.00018572462 -0.0001544673 -1.4980445e-05 -1959.9452 0 1854000 -1959.9452 -1959.9452 -1.4120651e-08 -3.6526406e-09 -9.407094e-08 5.5361629e-08 -1959.9452 0 1854011 -1959.9452 -1959.9452 3.2884972e-08 2.6981134e-08 -4.01063e-08 1.1178008e-07 -1959.9452 0 Loop time of 1.87678 on 1 procs for 865 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 = -1959.94499779 -1959.94517879 -1959.94517879 Force two-norm initial, final = 0.7345 1.44863e-10 Force max component initial, final = 0.677502 9.74096e-11 Final line search alpha, max atom move = 1 9.74096e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5367 | 1.5367 | 1.5367 | 0.0 | 81.88 Neigh | 0.091196 | 0.091196 | 0.091196 | 0.0 | 4.86 Comm | 0.071182 | 0.071182 | 0.071182 | 0.0 | 3.79 Output | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.03 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.10 Other | | 0.1753 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854011 -1960.1219 -1960.1219 -1167.5451 268.26295 -100.99349 -3669.9047 -1960.1219 0 1854100 -1960.1254 -1960.1254 -88.929089 -148.69373 58.18762 -176.28115 -1960.1254 0 1854200 -1960.1255 -1960.1255 13.538291 40.660995 -16.548482 16.502359 -1960.1255 0 1854300 -1960.1255 -1960.1255 1.8020869 2.4702004 1.8814788 1.0545814 -1960.1255 0 1854400 -1960.1255 -1960.1255 -0.21072627 -0.26534661 0.016088857 -0.38292107 -1960.1255 0 1854500 -1960.1255 -1960.1255 -0.00012698269 0.062004169 0.095990875 -0.15837599 -1960.1255 0 1854541 -1960.1255 -1960.1255 -0.18439132 -0.1141346 -0.25447475 -0.18456462 -1960.1255 0 Loop time of 1.47912 on 1 procs for 530 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 = -1960.12194803 -1960.12546376 -1960.12546376 Force two-norm initial, final = 3.33587 0.000302846 Force max component initial, final = 3.19804 0.000221736 Final line search alpha, max atom move = 1 0.000221736 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 74.78 Neigh | 0.17177 | 0.17177 | 0.17177 | 0.0 | 11.61 Comm | 0.077911 | 0.077911 | 0.077911 | 0.0 | 5.27 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.02 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.08 Other | | 0.1218 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 150 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 : 1854541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854541 -1960.4339 -1960.4339 -1956.8952 605.51852 -99.718064 -6376.4859 -1960.4339 0 1854600 -1960.4444 -1960.4444 -68.760735 12.460089 -177.67567 -41.06663 -1960.4444 0 1854700 -1960.4447 -1960.4447 -8.3321952 9.4657224 -27.22718 -7.2351282 -1960.4447 0 1854800 -1960.4447 -1960.4447 14.652027 26.632097 20.635726 -3.3117421 -1960.4447 0 1854900 -1960.4447 -1960.4447 -1.1711358 -1.573163 -0.20316144 -1.7370829 -1960.4447 0 1855000 -1960.4447 -1960.4447 0.12983601 0.40561438 0.15838706 -0.17449342 -1960.4447 0 1855100 -1960.4447 -1960.4447 -0.063364492 -0.22269817 0.83570097 -0.80309628 -1960.4447 0 1855200 -1960.4447 -1960.4447 -0.00026798439 -0.00094236066 0.0020909357 -0.0019525282 -1960.4447 0 1855300 -1960.4447 -1960.4447 -1.0265322e-08 -1.3259656e-05 9.7722271e-06 3.456633e-06 -1960.4447 0 1855400 -1960.4447 -1960.4447 -2.0096953e-07 2.9628999e-07 1.7393832e-07 -1.0731369e-06 -1960.4447 0 1855500 -1960.4447 -1960.4447 1.6687669e-07 3.3478616e-07 -8.7875419e-08 2.5371932e-07 -1960.4447 0 1855506 -1960.4447 -1960.4447 1.5814055e-08 3.6987128e-08 3.7705054e-08 -2.7250016e-08 -1960.4447 0 Loop time of 3.30242 on 1 procs for 965 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 = -1960.43387482 -1960.44470548 -1960.44470548 Force two-norm initial, final = 5.8052 6.27596e-11 Force max component initial, final = 5.55609 3.28491e-11 Final line search alpha, max atom move = 1 3.28491e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2546 | 2.2546 | 2.2546 | 0.0 | 68.27 Neigh | 0.56596 | 0.56596 | 0.56596 | 0.0 | 17.14 Comm | 0.15849 | 0.15849 | 0.15849 | 0.0 | 4.80 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.01 Modify | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.06 Other | | 0.3208 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 216 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 : 1855506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855506 -1960.8859 -1960.8859 -2778.849 750.13183 -60.783936 -9025.8949 -1960.8859 0 1855600 -1960.9078 -1960.9078 224.92876 801.40559 -158.32246 31.703136 -1960.9078 0 1855700 -1960.9081 -1960.9081 7.4657302 1.6654216 -3.2548529 23.986622 -1960.9081 0 1855800 -1960.9081 -1960.9081 0.51290516 -0.77311031 1.5205335 0.79129229 -1960.9081 0 1855900 -1960.9081 -1960.9081 0.5883231 2.1136058 0.07391857 -0.42255509 -1960.9081 0 1856000 -1960.9081 -1960.9081 0.024165896 0.15076247 -0.13845958 0.060194803 -1960.9081 0 1856100 -1960.9081 -1960.9081 0.0214344 0.11420593 -0.12396791 0.074065184 -1960.9081 0 1856200 -1960.9081 -1960.9081 0.060439924 0.18355572 -0.10925622 0.10702027 -1960.9081 0 1856300 -1960.9081 -1960.9081 -0.00055392909 -0.00050802177 -0.00034958511 -0.00080418038 -1960.9081 0 1856337 -1960.9081 -1960.9081 1.6312876e-05 4.310873e-05 0.00012917639 -0.00012334649 -1960.9081 0 Loop time of 2.4218 on 1 procs for 831 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 = -1960.88588308 -1960.90808941 -1960.90808941 Force two-norm initial, final = 8.21108 1.77705e-07 Force max component initial, final = 7.86334 1.12515e-07 Final line search alpha, max atom move = 1 1.12515e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6324 | 1.6324 | 1.6324 | 0.0 | 67.41 Neigh | 0.42954 | 0.42954 | 0.42954 | 0.0 | 17.74 Comm | 0.16106 | 0.16106 | 0.16106 | 0.0 | 6.65 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.07 Other | | 0.1967 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 1856337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856337 -1961.4842 -1961.4842 -3637.4076 917.13446 -206.41479 -11622.942 -1961.4842 0 1856400 -1961.521 -1961.521 -87.111672 -62.011797 -55.502921 -143.8203 -1961.521 0 1856500 -1961.522 -1961.522 -35.282429 11.948329 -5.0869814 -112.70864 -1961.522 0 1856600 -1961.5221 -1961.5221 -1.452442 -2.2799915 1.7430929 -3.8204275 -1961.5221 0 1856700 -1961.5221 -1961.5221 1.6456516 -5.5034845 11.459038 -1.0185985 -1961.5221 0 1856800 -1961.5221 -1961.5221 0.01851264 0.18089173 0.23505168 -0.36040549 -1961.5221 0 1856900 -1961.5221 -1961.5221 0.010775249 0.23584537 -0.11266845 -0.090851172 -1961.5221 0 1857000 -1961.5221 -1961.5221 0.028078483 0.060363376 -0.007101194 0.030973267 -1961.5221 0 1857100 -1961.5221 -1961.5221 -6.1362707e-07 -1.6704549e-05 4.6772974e-05 -3.1909306e-05 -1961.5221 0 1857200 -1961.5221 -1961.5221 -4.7791731e-08 -1.0787969e-07 -2.138536e-07 1.7835809e-07 -1961.5221 0 1857262 -1961.5221 -1961.5221 1.6058417e-08 5.0914262e-09 6.5485381e-09 3.6535287e-08 -1961.5221 0 Loop time of 3.23116 on 1 procs for 925 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 = -1961.48417671 -1961.52205506 -1961.52205506 Force two-norm initial, final = 10.5759 4.08759e-11 Force max component initial, final = 10.1235 3.18219e-11 Final line search alpha, max atom move = 1 3.18219e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4176 | 2.4176 | 2.4176 | 0.0 | 74.82 Neigh | 0.36386 | 0.36386 | 0.36386 | 0.0 | 11.26 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 3.66 Output | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.02 Modify | 0.0021837 | 0.0021837 | 0.0021837 | 0.0 | 0.07 Other | | 0.3288 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 197 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 : 1857262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857262 -1962.2364 -1962.2364 -4461.5055 999.87792 -203.66593 -14180.728 -1962.2364 0 1857300 -1962.291 -1962.291 -1423.5132 -2872.2838 -1419.8784 21.622522 -1962.291 0 1857400 -1962.2938 -1962.2938 375.54031 141.92522 245.64491 739.05079 -1962.2938 0 1857500 -1962.2939 -1962.2939 8.9376367 14.683379 2.8842866 9.2452445 -1962.2939 0 1857600 -1962.2939 -1962.2939 -0.93666248 -0.15350742 -0.97878687 -1.6776931 -1962.2939 0 1857700 -1962.2939 -1962.2939 -0.31665805 0.22599175 2.9763443 -4.1523102 -1962.2939 0 1857800 -1962.2939 -1962.2939 -0.040731609 -0.021724671 -0.1354433 0.034973143 -1962.2939 0 1857900 -1962.2939 -1962.2939 -0.0098046372 -0.01061728 0.030340811 -0.049137443 -1962.2939 0 1858000 -1962.2939 -1962.2939 -2.0980477e-05 -2.0833277e-05 2.87558e-05 -7.0863952e-05 -1962.2939 0 1858100 -1962.2939 -1962.2939 -2.53769e-07 4.581208e-07 -1.3233581e-06 1.0393032e-07 -1962.2939 0 1858190 -1962.2939 -1962.2939 3.8333216e-08 9.322692e-08 -1.6469606e-08 3.8242333e-08 -1962.2939 0 Loop time of 2.37383 on 1 procs for 928 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 = -1962.23643993 -1962.29391774 -1962.29391774 Force two-norm initial, final = 12.8991 1.50958e-10 Force max component initial, final = 12.3476 8.11423e-11 Final line search alpha, max atom move = 1 8.11423e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6554 | 1.6554 | 1.6554 | 0.0 | 69.73 Neigh | 0.3692 | 0.3692 | 0.3692 | 0.0 | 15.55 Comm | 0.16508 | 0.16508 | 0.16508 | 0.0 | 6.95 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.02 Modify | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 0.08 Other | | 0.1819 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 189 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858190 -1963.1487 -1963.1487 -5332.8678 954.75809 -208.07433 -16745.287 -1963.1487 0 1858200 -1963.21 -1963.21 -5307.2897 -13174.202 -3517.7812 770.11386 -1963.21 0 1858300 -1963.2294 -1963.2294 -38.777993 -39.04918 -53.703805 -23.580993 -1963.2294 0 1858400 -1963.2301 -1963.2301 -0.57258661 21.264653 -0.57615811 -22.406255 -1963.2301 0 1858500 -1963.2301 -1963.2301 24.099164 37.157804 -6.2907025 41.430389 -1963.2301 0 1858600 -1963.2301 -1963.2301 -0.453662 6.3566219 -3.2707379 -4.44687 -1963.2301 0 1858700 -1963.2301 -1963.2301 0.20239173 0.34795198 -0.11661421 0.37583742 -1963.2301 0 1858800 -1963.2301 -1963.2301 -0.23833071 -0.0079396676 -0.33860022 -0.36845223 -1963.2301 0 1858900 -1963.2301 -1963.2301 -0.58828883 -0.81165855 -0.47170991 -0.48149803 -1963.2301 0 1859000 -1963.2301 -1963.2301 -0.024478076 -0.040587175 -0.033783673 0.00093661934 -1963.2301 0 1859100 -1963.2301 -1963.2301 0.0055397804 0.004504459 0.0036689933 0.0084458889 -1963.2301 0 1859200 -1963.2301 -1963.2301 2.6398124e-05 5.4135542e-05 1.2182188e-05 1.2876642e-05 -1963.2301 0 1859300 -1963.2301 -1963.2301 -2.84522e-05 -2.211351e-05 -3.4381596e-05 -2.8861494e-05 -1963.2301 0 1859309 -1963.2301 -1963.2301 1.12379e-07 2.8871133e-07 2.2354224e-06 -2.1869967e-06 -1963.2301 0 Loop time of 2.24341 on 1 procs for 1119 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 = -1963.14871733 -1963.23013011 -1963.23013011 Force two-norm initial, final = 15.2188 4.58497e-09 Force max component initial, final = 14.5752 1.94497e-09 Final line search alpha, max atom move = 1 1.94497e-09 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6461 | 1.6461 | 1.6461 | 0.0 | 73.38 Neigh | 0.25948 | 0.25948 | 0.25948 | 0.0 | 11.57 Comm | 0.12261 | 0.12261 | 0.12261 | 0.0 | 5.47 Output | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.03 Modify | 0.0022247 | 0.0022247 | 0.0022247 | 0.0 | 0.10 Other | | 0.2122 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1859309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859309 -1964.2258 -1964.2258 -6181.7837 827.46794 -265.98694 -19106.832 -1964.2258 0 1859400 -1964.333 -1964.333 -197.82825 -328.87252 -242.98621 -21.626032 -1964.333 0 1859500 -1964.3342 -1964.3342 13.194711 13.226299 8.7843631 17.573471 -1964.3342 0 1859600 -1964.3342 -1964.3342 56.653181 41.362324 94.618656 33.978564 -1964.3342 0 1859700 -1964.3342 -1964.3342 11.749656 25.539836 5.6668912 4.0422394 -1964.3342 0 1859800 -1964.3342 -1964.3342 0.16755491 0.083795123 0.5804786 -0.16160899 -1964.3342 0 1859900 -1964.3342 -1964.3342 -0.64450527 -1.1236743 -0.51269275 -0.29714879 -1964.3342 0 1860000 -1964.3342 -1964.3342 -0.013584427 0.0040215069 -0.051055949 0.0062811628 -1964.3342 0 1860100 -1964.3342 -1964.3342 0.00088402075 0.00088196303 0.0010014001 0.00076869913 -1964.3342 0 1860185 -1964.3342 -1964.3342 -3.4934707e-07 -1.9226015e-07 -4.7684377e-07 -3.7893729e-07 -1964.3342 0 Loop time of 2.55455 on 1 procs for 876 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 = -1964.22576173 -1964.33420711 -1964.33420711 Force two-norm initial, final = 17.3609 9.45867e-10 Force max component initial, final = 16.6235 4.14684e-10 Final line search alpha, max atom move = 1 4.14684e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7899 | 1.7899 | 1.7899 | 0.0 | 70.07 Neigh | 0.44303 | 0.44303 | 0.44303 | 0.0 | 17.34 Comm | 0.094523 | 0.094523 | 0.094523 | 0.0 | 3.70 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.02 Modify | 0.0017314 | 0.0017314 | 0.0017314 | 0.0 | 0.07 Other | | 0.225 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59949 Ave neighs/atom = 516.802 Neighbor list builds = 240 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 : 1860185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860185 -1965.4669 -1965.4669 -6937.966 590.1369 -92.737835 -21311.297 -1965.4669 0 1860200 -1965.5796 -1965.5796 6187.4532 7683.5819 4175.1261 6703.6516 -1965.5796 0 1860300 -1965.6032 -1965.6032 -26.268671 45.141421 -143.83362 19.886185 -1965.6032 0 1860400 -1965.6035 -1965.6035 -47.367759 -3.293624 -103.88048 -34.929174 -1965.6035 0 1860500 -1965.6035 -1965.6035 4.6758367 3.6541153 4.2476661 6.1257286 -1965.6035 0 1860600 -1965.6035 -1965.6035 4.9030044 21.425517 -15.47043 8.753926 -1965.6035 0 1860700 -1965.6035 -1965.6035 -0.086446648 0.35745711 -0.23732828 -0.37946878 -1965.6035 0 1860800 -1965.6035 -1965.6035 -0.074842266 -0.033560135 -0.069033166 -0.1219335 -1965.6035 0 1860900 -1965.6035 -1965.6035 -0.053561926 0.032692152 -0.26547047 0.072092538 -1965.6035 0 1861000 -1965.6035 -1965.6035 -0.0013221616 -0.0010192353 -0.0010628817 -0.0018843677 -1965.6035 0 1861100 -1965.6035 -1965.6035 -2.6219359e-05 -5.2655956e-05 -5.9111625e-05 3.3109503e-05 -1965.6035 0 1861200 -1965.6035 -1965.6035 -1.5249965e-06 -4.8693347e-07 -1.6869693e-06 -2.4010869e-06 -1965.6035 0 1861300 -1965.6035 -1965.6035 -1.9129281e-07 -2.9547003e-07 -4.7563042e-09 -2.736521e-07 -1965.6035 0 1861316 -1965.6035 -1965.6035 5.6311776e-07 8.7624311e-07 2.6961016e-07 5.4349999e-07 -1965.6035 0 Loop time of 2.74936 on 1 procs for 1131 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 = -1965.46688687 -1965.60351854 -1965.60351854 Force two-norm initial, final = 19.3527 9.29644e-10 Force max component initial, final = 18.5321 7.61487e-10 Final line search alpha, max atom move = 1 7.61487e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.948 | 1.948 | 1.948 | 0.0 | 70.85 Neigh | 0.37725 | 0.37725 | 0.37725 | 0.0 | 13.72 Comm | 0.12047 | 0.12047 | 0.12047 | 0.0 | 4.38 Output | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.02 Modify | 0.0024281 | 0.0024281 | 0.0024281 | 0.0 | 0.09 Other | | 0.3006 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1861316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861316 -1966.8555 -1966.8555 -7526.4288 182.43177 14.600448 -22776.319 -1966.8555 0 1861400 -1967.0142 -1967.0142 -135.99297 -1225.1995 1704.4457 -887.22511 -1967.0142 0 1861500 -1967.0169 -1967.0169 30.07858 12.407853 54.071786 23.756101 -1967.0169 0 1861600 -1967.017 -1967.017 -46.745422 -81.257472 -64.22146 5.2426644 -1967.017 0 1861700 -1967.017 -1967.017 0.85709225 1.1457639 1.9588388 -0.53332598 -1967.017 0 1861800 -1967.017 -1967.017 -0.64509839 -1.4621607 0.46592343 -0.93905787 -1967.017 0 1861900 -1967.017 -1967.017 -0.015501337 0.031795098 0.11715992 -0.19545903 -1967.017 0 1862000 -1967.017 -1967.017 0.033821284 0.090471058 0.097396494 -0.0864037 -1967.017 0 1862032 -1967.017 -1967.017 4.3992378e-05 0.00040310925 0.00013065414 -0.00040178625 -1967.017 0 Loop time of 2.17779 on 1 procs for 716 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 = -1966.85551378 -1967.01696398 -1967.01696398 Force two-norm initial, final = 20.6984 9.48246e-06 Force max component initial, final = 19.7952 1.82523e-06 Final line search alpha, max atom move = 1 1.82523e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 72.17 Neigh | 0.2773 | 0.2773 | 0.2773 | 0.0 | 12.73 Comm | 0.11605 | 0.11605 | 0.11605 | 0.0 | 5.33 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.02 Modify | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.07 Other | | 0.2108 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1862032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862032 -1968.3482 -1968.3482 -7860.5715 -522.5965 370.08109 -23429.199 -1968.3482 0 1862100 -1968.5195 -1968.5195 1134.9864 1770.7274 927.73612 706.49567 -1968.5195 0 1862200 -1968.5231 -1968.5231 61.319291 55.661709 4.0329086 124.26326 -1968.5231 0 1862300 -1968.5231 -1968.5231 -67.153672 -65.650138 -95.671669 -40.13921 -1968.5231 0 1862400 -1968.5231 -1968.5231 5.7588138 5.6262944 13.736107 -2.0859601 -1968.5231 0 1862500 -1968.5231 -1968.5231 -12.713678 -23.541666 14.000441 -28.599808 -1968.5231 0 1862600 -1968.5231 -1968.5231 0.051421766 0.26158534 0.38127466 -0.4885947 -1968.5231 0 1862700 -1968.5231 -1968.5231 -0.24879645 0.023573759 -0.45687214 -0.31309097 -1968.5231 0 1862800 -1968.5231 -1968.5231 0.0048433934 0.024537761 0.0029082847 -0.012915865 -1968.5231 0 1862900 -1968.5231 -1968.5231 0.00072751172 0.002592365 -0.00013936232 -0.00027046755 -1968.5231 0 1862967 -1968.5231 -1968.5231 -0.00010369315 -8.7983437e-05 -0.000143572 -7.9524005e-05 -1968.5231 0 Loop time of 2.32824 on 1 procs for 935 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 = -1968.34816307 -1968.52313243 -1968.52313243 Force two-norm initial, final = 21.3208 1.63403e-07 Force max component initial, final = 20.3507 1.2464e-07 Final line search alpha, max atom move = 1 1.2464e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5693 | 1.5693 | 1.5693 | 0.0 | 67.40 Neigh | 0.36701 | 0.36701 | 0.36701 | 0.0 | 15.76 Comm | 0.14734 | 0.14734 | 0.14734 | 0.0 | 6.33 Output | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.03 Modify | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 0.08 Other | | 0.2421 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 1862967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862967 -1969.8579 -1969.8579 -7821.608 -1447.7231 790.57471 -22807.676 -1969.8579 0 1863000 -1970.0118 -1970.0118 951.29726 8.787458 1927.2523 917.85204 -1970.0118 0 1863100 -1970.0263 -1970.0263 250.63892 377.54201 66.075913 308.29883 -1970.0263 0 1863200 -1970.0265 -1970.0265 -14.776606 -19.6315 -4.8593169 -19.839 -1970.0265 0 1863300 -1970.0265 -1970.0265 -66.525483 -23.393115 -125.16273 -51.020606 -1970.0265 0 1863400 -1970.0265 -1970.0265 -3.8183849 19.656616 -6.1395703 -24.9722 -1970.0265 0 1863500 -1970.0265 -1970.0265 2.4908449 6.8283779 6.8182702 -6.1741133 -1970.0265 0 1863600 -1970.0265 -1970.0265 -0.54734813 -0.63795592 -0.43938313 -0.56470532 -1970.0265 0 1863700 -1970.0265 -1970.0265 0.013832425 0.34179484 -0.15189891 -0.14839866 -1970.0265 0 1863800 -1970.0265 -1970.0265 0.00089189582 0.0012454721 0.0015129573 -8.2741985e-05 -1970.0265 0 1863900 -1970.0265 -1970.0265 0.00090530855 0.00072930825 0.0015520938 0.00043452359 -1970.0265 0 1864000 -1970.0265 -1970.0265 3.8290554e-06 2.958067e-06 3.6045241e-06 4.9245751e-06 -1970.0265 0 1864100 -1970.0265 -1970.0265 -6.9001438e-08 -2.8708515e-08 -7.218925e-08 -1.0610655e-07 -1970.0265 0 1864108 -1970.0265 -1970.0265 -6.2508543e-08 -1.9866504e-07 1.3399532e-07 -1.228559e-07 -1970.0265 0 Loop time of 2.68762 on 1 procs for 1141 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 = -1969.85792496 -1970.02653706 -1970.02653706 Force two-norm initial, final = 20.815 2.51452e-10 Force max component initial, final = 19.7992 1.72344e-10 Final line search alpha, max atom move = 1 1.72344e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.947 | 1.947 | 1.947 | 0.0 | 72.44 Neigh | 0.33474 | 0.33474 | 0.33474 | 0.0 | 12.45 Comm | 0.1596 | 0.1596 | 0.1596 | 0.0 | 5.94 Output | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.03 Modify | 0.0024836 | 0.0024836 | 0.0024836 | 0.0 | 0.09 Other | | 0.2431 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 273 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864108 -1971.2458 -1971.2458 -7122.6057 -2509.2991 1502.4863 -20361.004 -1971.2458 0 1864200 -1971.3783 -1971.3783 150.32644 -433.72385 685.56343 199.13974 -1971.3783 0 1864300 -1971.3792 -1971.3792 17.06277 4.5687361 33.846448 12.773127 -1971.3792 0 1864400 -1971.3792 -1971.3792 -10.067045 17.739861 6.1447174 -54.085714 -1971.3792 0 1864500 -1971.3792 -1971.3792 -4.6041097 -5.3222018 -2.5459306 -5.9441967 -1971.3792 0 1864600 -1971.3792 -1971.3792 -0.12669246 -0.71752401 -0.02441657 0.36186321 -1971.3792 0 1864700 -1971.3792 -1971.3792 0.11561944 0.31292624 0.080893236 -0.046961163 -1971.3792 0 1864800 -1971.3792 -1971.3792 -0.037208003 -0.05594099 -0.035212638 -0.020470383 -1971.3792 0 1864835 -1971.3792 -1971.3792 -0.067798673 -0.093518535 -0.038358018 -0.071519466 -1971.3792 0 Loop time of 2.50125 on 1 procs for 727 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.24584987 -1971.37921931 -1971.37921931 Force two-norm initial, final = 18.7159 0.000107759 Force max component initial, final = 17.6654 8.10931e-05 Final line search alpha, max atom move = 1 8.10931e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8151 | 1.8151 | 1.8151 | 0.0 | 72.57 Neigh | 0.36271 | 0.36271 | 0.36271 | 0.0 | 14.50 Comm | 0.089735 | 0.089735 | 0.089735 | 0.0 | 3.59 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.02 Modify | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.07 Other | | 0.2313 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 1864835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864835 -1972.3206 -1972.3206 -5421.7752 -3529.1028 2422.6299 -15158.853 -1972.3206 0 1864900 -1972.3926 -1972.3926 -120.54694 -216.25432 -117.90737 -27.479137 -1972.3926 0 1865000 -1972.3948 -1972.3948 -12.248116 -8.8826638 -28.763724 0.90204062 -1972.3948 0 1865100 -1972.3948 -1972.3948 -13.355074 -5.6284265 -19.078124 -15.358671 -1972.3948 0 1865200 -1972.3948 -1972.3948 5.7795864 4.343156 2.2401584 10.755445 -1972.3948 0 1865300 -1972.3948 -1972.3948 -0.11184941 -0.047187042 -0.95881901 0.67045782 -1972.3948 0 1865400 -1972.3948 -1972.3948 0.1145338 0.490046 -0.042146701 -0.10429788 -1972.3948 0 1865500 -1972.3948 -1972.3948 -0.00053574319 -0.0057896245 0.12586184 -0.12167944 -1972.3948 0 1865600 -1972.3948 -1972.3948 7.1012047e-05 0.00086355302 0.0011034017 -0.0017539185 -1972.3948 0 1865700 -1972.3948 -1972.3948 1.4535952e-05 6.193334e-05 -2.2976817e-05 4.6513343e-06 -1972.3948 0 1865800 -1972.3948 -1972.3948 6.7202671e-08 -1.8586615e-07 2.0081966e-07 1.866545e-07 -1972.3948 0 1865867 -1972.3948 -1972.3948 1.1250288e-08 4.884437e-08 3.2744758e-08 -4.7838263e-08 -1972.3948 0 Loop time of 2.38977 on 1 procs for 1032 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 = -1972.32058923 -1972.39482214 -1972.39482214 Force two-norm initial, final = 14.3177 9.98321e-11 Force max component initial, final = 13.1457 4.23436e-11 Final line search alpha, max atom move = 1 4.23436e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6816 | 1.6816 | 1.6816 | 0.0 | 70.37 Neigh | 0.41108 | 0.41108 | 0.41108 | 0.0 | 17.20 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 4.26 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.02 Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.07 Other | | 0.1931 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 Neighbor list builds = 210 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 : 1865867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865867 -1972.9007 -1972.9007 -3017.516 -4576.1285 3543.8499 -8020.2695 -1972.9007 0 1865900 -1972.9188 -1972.9188 442.74588 1889.1092 43.986608 -604.85814 -1972.9188 0 1866000 -1972.921 -1972.921 22.772008 205.1052 -604.19145 467.40228 -1972.921 0 1866100 -1972.921 -1972.921 -6.1849013 -18.814827 -1.5915025 1.851626 -1972.921 0 1866200 -1972.921 -1972.921 -9.1411005 -29.38855 -1.4554075 3.4206557 -1972.921 0 1866300 -1972.921 -1972.921 -6.6141598 10.71412 -9.4060029 -21.150596 -1972.921 0 1866400 -1972.921 -1972.921 0.25240823 0.10573629 0.61702086 0.034467534 -1972.921 0 1866500 -1972.921 -1972.921 0.055068014 0.46472138 -0.099440993 -0.20007634 -1972.921 0 1866600 -1972.921 -1972.921 -0.50551607 -0.44146166 -0.37452502 -0.70056152 -1972.921 0 1866700 -1972.921 -1972.921 -0.0039887828 -0.0031161911 -0.011061686 0.0022115284 -1972.921 0 1866800 -1972.921 -1972.921 0.0040800839 0.0019535704 0.0064564562 0.0038302251 -1972.921 0 1866900 -1972.921 -1972.921 -1.9008661e-05 0.0034745157 -0.0030472867 -0.00048425491 -1972.921 0 1867000 -1972.921 -1972.921 3.1300852e-07 1.5398712e-06 1.2010632e-06 -1.8019088e-06 -1972.921 0 1867022 -1972.921 -1972.921 1.8431002e-07 1.7435595e-07 2.2073956e-07 1.5783456e-07 -1972.921 0 Loop time of 2.83441 on 1 procs for 1155 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 = -1972.90067193 -1972.92102894 -1972.92102894 Force two-norm initial, final = 8.87011 3.45584e-10 Force max component initial, final = 6.95275 1.91292e-10 Final line search alpha, max atom move = 1 1.91292e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2583 | 2.2583 | 2.2583 | 0.0 | 79.68 Neigh | 0.22628 | 0.22628 | 0.22628 | 0.0 | 7.98 Comm | 0.094175 | 0.094175 | 0.094175 | 0.0 | 3.32 Output | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.02 Modify | 0.0019803 | 0.0019803 | 0.0019803 | 0.0 | 0.07 Other | | 0.253 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 208 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 : 1867022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867022 -1972.9217 -1972.9217 -260.83303 -5020.3079 4535.957 -298.14818 -1972.9217 0 1867100 -1972.9226 -1972.9226 -9.8983631 6.7425328 -11.182511 -25.255111 -1972.9226 0 1867200 -1972.9226 -1972.9226 -0.42120872 -0.17418877 -0.66458999 -0.4248474 -1972.9226 0 1867300 -1972.9226 -1972.9226 -0.23733418 0.0031078486 -0.49769054 -0.21741984 -1972.9226 0 1867400 -1972.9226 -1972.9226 -0.1449393 -0.068622777 -0.24236995 -0.12382518 -1972.9226 0 1867500 -1972.9226 -1972.9226 0.0032183978 0.008690122 0.0018723055 -0.00090723406 -1972.9226 0 1867600 -1972.9226 -1972.9226 -1.1630416e-05 0.00010686056 -1.1799408e-05 -0.0001299524 -1972.9226 0 1867680 -1972.9226 -1972.9226 -4.8191694e-07 -5.115081e-07 -4.7870449e-07 -4.5553823e-07 -1972.9226 0 Loop time of 2.32903 on 1 procs for 658 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 = -1972.92174317 -1972.92258983 -1972.92258983 Force two-norm initial, final = 5.87013 9.59677e-10 Force max component initial, final = 4.35131 4.43431e-10 Final line search alpha, max atom move = 1 4.43431e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8869 | 1.8869 | 1.8869 | 0.0 | 81.02 Neigh | 0.090305 | 0.090305 | 0.090305 | 0.0 | 3.88 Comm | 0.074161 | 0.074161 | 0.074161 | 0.0 | 3.18 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.05 Other | | 0.2764 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867680 -1972.4817 -1972.4817 2506.5777 -4792.2807 5181.9086 7130.1053 -1972.4817 0 1867700 -1972.4948 -1972.4948 184.14384 -527.77046 814.9022 265.29978 -1972.4948 0 1867800 -1972.497 -1972.497 -24.863477 -55.038602 1.9428672 -21.494697 -1972.497 0 1867900 -1972.497 -1972.497 9.2360719 -6.7408365 7.8944805 26.554572 -1972.497 0 1868000 -1972.4971 -1972.4971 -15.665253 -28.245457 -10.568804 -8.1814972 -1972.4971 0 1868100 -1972.4971 -1972.4971 -0.32429402 -0.2216271 -0.47142755 -0.27982742 -1972.4971 0 1868200 -1972.4971 -1972.4971 -0.4644228 -0.19691416 -0.73192586 -0.46442838 -1972.4971 0 1868300 -1972.4971 -1972.4971 0.12818174 -0.17640079 0.016220658 0.54472537 -1972.4971 0 1868400 -1972.4971 -1972.4971 -0.16947667 0.086718547 -0.34989821 -0.24525036 -1972.4971 0 1868500 -1972.4971 -1972.4971 -0.00094128346 -0.0060837946 -0.0036203012 0.0068802455 -1972.4971 0 1868557 -1972.4971 -1972.4971 -0.005099561 0.0011617031 -0.01955019 0.0030898041 -1972.4971 0 Loop time of 3.50337 on 1 procs for 877 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 = -1972.48173567 -1972.49705222 -1972.49705222 Force two-norm initial, final = 8.92954 1.78306e-05 Force max component initial, final = 6.17987 1.6944e-05 Final line search alpha, max atom move = 1 1.6944e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5603 | 2.5603 | 2.5603 | 0.0 | 73.08 Neigh | 0.53564 | 0.53564 | 0.53564 | 0.0 | 15.29 Comm | 0.14795 | 0.14795 | 0.14795 | 0.0 | 4.22 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.04 Other | | 0.2577 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 1868557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868557 -1973.1064 -1973.1064 -3599.6625 -719.47017 -317.64229 -9761.8749 -1973.1064 0 1868600 -1973.1345 -1973.1345 143.16429 84.461622 162.05581 182.97544 -1973.1345 0 1868700 -1973.1359 -1973.1359 -55.468654 -96.337956 57.244074 -127.31208 -1973.1359 0 1868800 -1973.1359 -1973.1359 4.0488878 3.0931456 7.1029123 1.9506053 -1973.1359 0 1868900 -1973.1359 -1973.1359 -5.9738919 -17.162608 -5.2314122 4.4723443 -1973.1359 0 1869000 -1973.1359 -1973.1359 0.25195681 0.33461575 -0.040684122 0.46193879 -1973.1359 0 1869100 -1973.1359 -1973.1359 -0.023441996 0.0001690197 -0.069594398 -0.00090061073 -1973.1359 0 1869128 -1973.1359 -1973.1359 -0.0024044356 -0.009900831 -0.010352292 0.013039817 -1973.1359 0 Loop time of 2.39527 on 1 procs for 571 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 = -1973.1064402 -1973.13589296 -1973.13589296 Force two-norm initial, final = 8.92379 1.81494e-05 Force max component initial, final = 8.4621 1.13042e-05 Final line search alpha, max atom move = 1 1.13042e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6031 | 1.6031 | 1.6031 | 0.0 | 66.93 Neigh | 0.37967 | 0.37967 | 0.37967 | 0.0 | 15.85 Comm | 0.20322 | 0.20322 | 0.20322 | 0.0 | 8.48 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.04 Other | | 0.208 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60346 ave 60346 max 60346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60346 Ave neighs/atom = 520.224 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 : 1869128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869128 -1972.5098 -1972.5098 3498.1856 -4886.9856 5622.565 9758.9774 -1972.5098 0 1869200 -1972.5373 -1972.5373 -1.5848455 -4.3252448 199.79859 -200.22788 -1972.5373 0 1869300 -1972.538 -1972.538 -22.355349 49.729452 -26.874258 -89.921242 -1972.538 0 1869400 -1972.538 -1972.538 6.9662049 -0.60071861 15.157054 6.3422794 -1972.538 0 1869500 -1972.538 -1972.538 -3.8780917 1.5004061 -12.230397 -0.90428421 -1972.538 0 1869600 -1972.538 -1972.538 -0.88836946 -1.3629193 -0.44285423 -0.85933484 -1972.538 0 1869700 -1972.538 -1972.538 -0.35929774 -0.41993687 -0.13035472 -0.52760162 -1972.538 0 1869800 -1972.538 -1972.538 0.05575832 -0.15966462 0.36776786 -0.040828279 -1972.538 0 1869900 -1972.538 -1972.538 0.025746927 -0.018713225 0.030442139 0.065511868 -1972.538 0 1870000 -1972.538 -1972.538 -0.0022651119 -0.004244172 -0.019916002 0.017364838 -1972.538 0 1870100 -1972.538 -1972.538 -0.0074250822 -0.0059786156 -0.0096602055 -0.0066364254 -1972.538 0 Loop time of 3.93232 on 1 procs for 972 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 = -1972.5097754 -1972.53801693 -1972.53801693 Force two-norm initial, final = 11.0105 1.20609e-05 Force max component initial, final = 8.45778 8.37242e-06 Final line search alpha, max atom move = 1 8.37242e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8534 | 2.8534 | 2.8534 | 0.0 | 72.56 Neigh | 0.50589 | 0.50589 | 0.50589 | 0.0 | 12.87 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 3.82 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.017294 | 0.017294 | 0.017294 | 0.0 | 0.44 Other | | 0.4052 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 Neighbor list builds = 242 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 : 1870100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870100 -1971.764 -1971.764 4549.7725 -4142.5467 5325.4148 12466.449 -1971.764 0 1870200 -1971.8061 -1971.8061 143.70942 64.665413 41.106567 325.35629 -1971.8061 0 1870300 -1971.8063 -1971.8063 1.7717328 4.291147 -0.48815826 1.5122096 -1971.8063 0 1870400 -1971.8063 -1971.8063 -3.2892733 -2.925704 0.031816634 -6.9739326 -1971.8063 0 1870500 -1971.8063 -1971.8063 0.33023657 1.8313456 -0.72726097 -0.11337497 -1971.8063 0 1870600 -1971.8063 -1971.8063 -0.08791364 0.020989082 -0.11614278 -0.16858723 -1971.8063 0 1870700 -1971.8063 -1971.8063 0.043233286 0.11299064 -0.074793249 0.091502468 -1971.8063 0 1870800 -1971.8063 -1971.8063 -0.011027844 0.011956798 -0.023741942 -0.021298389 -1971.8063 0 1870900 -1971.8063 -1971.8063 1.3829745e-05 8.5702051e-05 -9.082524e-05 4.6612425e-05 -1971.8063 0 1871000 -1971.8063 -1971.8063 -1.0029242e-07 -1.7139641e-07 -7.8166002e-09 -1.2166426e-07 -1971.8063 0 1871017 -1971.8063 -1971.8063 2.8903159e-07 1.9751994e-07 3.1756192e-07 3.5201293e-07 -1971.8063 0 Loop time of 3.58789 on 1 procs for 917 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 = -1971.763957 -1971.80626752 -1971.80626752 Force two-norm initial, final = 12.7773 4.54369e-10 Force max component initial, final = 10.8064 3.05119e-10 Final line search alpha, max atom move = 1 3.05119e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6582 | 2.6582 | 2.6582 | 0.0 | 74.09 Neigh | 0.46822 | 0.46822 | 0.46822 | 0.0 | 13.05 Comm | 0.14533 | 0.14533 | 0.14533 | 0.0 | 4.05 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.04 Other | | 0.3143 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 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 : 1871017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871017 -1971.0291 -1971.0291 4580.2346 -3443.1965 4617.5108 12566.389 -1971.0291 0 1871100 -1971.0711 -1971.0711 -993.26707 -976.9897 -1262.7305 -740.08102 -1971.0711 0 1871200 -1971.0716 -1971.0716 30.647917 2.3833552 61.07214 28.488254 -1971.0716 0 1871300 -1971.0716 -1971.0716 -5.5325071 -10.841323 16.951857 -22.708056 -1971.0716 0 1871400 -1971.0716 -1971.0716 -2.7255635 -0.75785632 -1.2337936 -6.1850407 -1971.0716 0 1871500 -1971.0716 -1971.0716 0.42774293 0.072215845 -0.092155136 1.3031681 -1971.0716 0 1871600 -1971.0716 -1971.0716 0.16055075 0.029046483 -0.31869685 0.77130263 -1971.0716 0 1871700 -1971.0716 -1971.0716 0.16669243 -0.038626513 0.16702175 0.37168206 -1971.0716 0 1871800 -1971.0716 -1971.0716 -0.00045563428 -0.08047542 0.03296667 0.046141847 -1971.0716 0 1871886 -1971.0716 -1971.0716 0.00047417577 0.00083866181 0.0017784959 -0.0011946304 -1971.0716 0 Loop time of 3.34093 on 1 procs for 869 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 = -1971.02908468 -1971.0716054 -1971.0716054 Force two-norm initial, final = 12.4937 2.00884e-06 Force max component initial, final = 10.8957 1.54233e-06 Final line search alpha, max atom move = 1 1.54233e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5509 | 2.5509 | 2.5509 | 0.0 | 76.35 Neigh | 0.35778 | 0.35778 | 0.35778 | 0.0 | 10.71 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 4.18 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.013637 | 0.013637 | 0.013637 | 0.0 | 0.41 Other | | 0.2785 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 1871886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871886 -1970.3836 -1970.3836 4012.5038 -2777.3192 3736.1402 11078.69 -1970.3836 0 1871900 -1970.4114 -1970.4114 3658.2112 4443.3584 3581.3049 2949.9704 -1970.4114 0 1872000 -1970.4172 -1970.4172 -483.42879 -578.7958 -900.93887 29.448308 -1970.4172 0 1872100 -1970.4173 -1970.4173 14.68063 7.728778 28.98203 7.3310832 -1970.4173 0 1872200 -1970.4173 -1970.4173 -1.1880012 -2.3865339 -2.9959018 1.8184322 -1970.4173 0 1872300 -1970.4173 -1970.4173 3.3812768 0.16467034 9.5516872 0.42747297 -1970.4173 0 1872400 -1970.4173 -1970.4173 0.29016171 0.64799307 1.0293085 -0.80681646 -1970.4173 0 1872500 -1970.4173 -1970.4173 -0.07711191 -0.17423287 -0.14444049 0.087337632 -1970.4173 0 1872600 -1970.4173 -1970.4173 -0.17741852 -0.22157751 -0.11393066 -0.19674738 -1970.4173 0 1872700 -1970.4173 -1970.4173 -0.0030498286 -0.075840203 0.026880495 0.039810222 -1970.4173 0 1872800 -1970.4173 -1970.4173 -0.0023595128 -0.0067845274 -0.0045498528 0.0042558419 -1970.4173 0 1872900 -1970.4173 -1970.4173 -0.00020338854 2.8685686e-05 -0.001263847 0.00062499568 -1970.4173 0 1873000 -1970.4173 -1970.4173 8.3077757e-07 -1.7428738e-05 2.2607055e-05 -2.6859848e-06 -1970.4173 0 1873100 -1970.4173 -1970.4173 -1.0673138e-07 1.4818661e-07 -4.5665031e-08 -4.2271572e-07 -1970.4173 0 1873106 -1970.4173 -1970.4173 3.1391495e-08 8.7423382e-08 6.3894337e-08 -5.7143234e-08 -1970.4173 0 Loop time of 4.61963 on 1 procs for 1220 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 = -1970.3836158 -1970.41729429 -1970.41729429 Force two-norm initial, final = 10.8813 1.46937e-10 Force max component initial, final = 9.6083 7.58455e-11 Final line search alpha, max atom move = 1 7.58455e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4862 | 3.4862 | 3.4862 | 0.0 | 75.46 Neigh | 0.43968 | 0.43968 | 0.43968 | 0.0 | 9.52 Comm | 0.19532 | 0.19532 | 0.19532 | 0.0 | 4.23 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.01 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.05 Other | | 0.4958 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 180 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 : 1873106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873106 -1969.8709 -1969.8709 3290.5218 -1937.6533 2869.5158 8939.7029 -1969.8709 0 1873200 -1969.8925 -1969.8925 -33.53154 98.827347 -79.440202 -119.98177 -1969.8925 0 1873300 -1969.8926 -1969.8926 -29.251282 -22.157983 -40.756758 -24.839106 -1969.8926 0 1873400 -1969.8927 -1969.8927 -2.0335347 -2.7887676 -3.7010634 0.38922678 -1969.8927 0 1873500 -1969.8927 -1969.8927 0.79256204 1.6325688 3.0871034 -2.3419861 -1969.8927 0 1873600 -1969.8927 -1969.8927 -0.092352457 -0.028111648 -0.10419348 -0.14475225 -1969.8927 0 1873700 -1969.8927 -1969.8927 -0.015440619 -0.017463359 -0.011762736 -0.017095762 -1969.8927 0 1873728 -1969.8927 -1969.8927 -0.05759202 -0.10062379 -0.036950386 -0.035201886 -1969.8927 0 Loop time of 2.5183 on 1 procs for 622 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 = -1969.87089205 -1969.89265052 -1969.89265052 Force two-norm initial, final = 8.68353 0.000102655 Force max component initial, final = 7.75506 8.73116e-05 Final line search alpha, max atom move = 1 8.73116e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6454 | 1.6454 | 1.6454 | 0.0 | 65.34 Neigh | 0.37344 | 0.37344 | 0.37344 | 0.0 | 14.83 Comm | 0.13074 | 0.13074 | 0.13074 | 0.0 | 5.19 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.04 Other | | 0.3676 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 1873728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873728 -1969.5123 -1969.5123 2239.9642 -1424.9099 1896.0056 6248.7969 -1969.5123 0 1873800 -1969.5229 -1969.5229 246.05044 734.97384 -166.31413 169.4916 -1969.5229 0 1873900 -1969.5231 -1969.5231 3.073464 1.0005204 4.3300464 3.8898251 -1969.5231 0 1874000 -1969.5231 -1969.5231 -4.3046045 -2.2196283 -8.0927458 -2.6014394 -1969.5231 0 1874100 -1969.5231 -1969.5231 0.57058182 -1.2911418 3.2220612 -0.21917395 -1969.5231 0 1874200 -1969.5231 -1969.5231 0.034496477 0.08268243 0.00018455825 0.020622442 -1969.5231 0 1874300 -1969.5231 -1969.5231 0.00010728772 0.00011846527 0.00010522901 9.816887e-05 -1969.5231 0 1874400 -1969.5231 -1969.5231 7.6204129e-07 5.5152972e-07 8.7795496e-07 8.5663921e-07 -1969.5231 0 1874434 -1969.5231 -1969.5231 7.0948439e-08 5.4181784e-08 8.3862465e-08 7.4801068e-08 -1969.5231 0 Loop time of 2.80765 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 = -1969.51229782 -1969.52306835 -1969.52306835 Force two-norm initial, final = 6.05596 1.47563e-10 Force max component initial, final = 5.4218 7.27722e-11 Final line search alpha, max atom move = 1 7.27722e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0044 | 2.0044 | 2.0044 | 0.0 | 71.39 Neigh | 0.3509 | 0.3509 | 0.3509 | 0.0 | 12.50 Comm | 0.16703 | 0.16703 | 0.16703 | 0.0 | 5.95 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.04 Other | | 0.2838 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 1874434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874434 -1969.3184 -1969.3184 1209.4792 -770.61603 998.28084 3400.7729 -1969.3184 0 1874500 -1969.3216 -1969.3216 27.706638 96.928021 -164.28525 150.47715 -1969.3216 0 1874600 -1969.3217 -1969.3217 13.566462 16.746768 34.135203 -10.182585 -1969.3217 0 1874700 -1969.3217 -1969.3217 0.20503388 0.88939509 0.30314877 -0.57744222 -1969.3217 0 1874800 -1969.3217 -1969.3217 -2.3062055 -0.89839529 -3.5843915 -2.4358296 -1969.3217 0 1874900 -1969.3217 -1969.3217 0.16042335 0.37897174 0.033439061 0.068859238 -1969.3217 0 1875000 -1969.3217 -1969.3217 0.091082904 0.0037308401 0.023934621 0.24558325 -1969.3217 0 1875100 -1969.3217 -1969.3217 0.18578335 -0.043516779 0.35206885 0.24879799 -1969.3217 0 1875200 -1969.3217 -1969.3217 -0.0015088774 -0.019210706 0.0098044975 0.0048795767 -1969.3217 0 1875300 -1969.3217 -1969.3217 -0.0070914874 -0.0073349752 -0.0094748369 -0.0044646502 -1969.3217 0 1875400 -1969.3217 -1969.3217 -2.4321147e-05 -4.2098266e-05 -1.3128902e-05 -1.7736272e-05 -1969.3217 0 1875500 -1969.3217 -1969.3217 1.4426617e-07 2.6312161e-07 4.1353696e-07 -2.4386005e-07 -1969.3217 0 1875550 -1969.3217 -1969.3217 -3.5670121e-07 -1.9182137e-08 -1.9845281e-07 -8.5246868e-07 -1969.3217 0 Loop time of 4.10158 on 1 procs for 1116 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 = -1969.31844937 -1969.321683 -1969.321683 Force two-norm initial, final = 3.28709 7.64875e-10 Force max component initial, final = 2.9511 7.39742e-10 Final line search alpha, max atom move = 1 7.39742e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2165 | 3.2165 | 3.2165 | 0.0 | 78.42 Neigh | 0.2404 | 0.2404 | 0.2404 | 0.0 | 5.86 Comm | 0.17666 | 0.17666 | 0.17666 | 0.0 | 4.31 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.01 Modify | 0.0017457 | 0.0017457 | 0.0017457 | 0.0 | 0.04 Other | | 0.4658 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1875550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875550 -1969.293 -1969.293 274.72686 -74.175575 293.28504 605.07111 -1969.293 0 1875600 -1969.293 -1969.293 4.5230182 4.1951498 8.2549223 1.1189825 -1969.293 0 1875700 -1969.293 -1969.293 -0.46059781 -1.3463273 -1.7824319 1.7469658 -1969.293 0 1875800 -1969.293 -1969.293 0.15684899 0.21366764 0.078772425 0.1781069 -1969.293 0 1875900 -1969.293 -1969.293 -0.061912444 -0.075576837 -0.015897999 -0.094262494 -1969.293 0 1876000 -1969.293 -1969.293 -0.00044879231 0.00010414234 0.00035473519 -0.0018052545 -1969.293 0 1876080 -1969.293 -1969.293 9.3522162e-07 -2.9068302e-07 2.4869586e-06 6.0938928e-07 -1969.293 0 Loop time of 1.8991 on 1 procs for 530 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 = -1969.2929628 -1969.29304993 -1969.29304993 Force two-norm initial, final = 0.605483 4.57061e-09 Force max component initial, final = 0.525104 2.1583e-09 Final line search alpha, max atom move = 1 2.1583e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4775 | 1.4775 | 1.4775 | 0.0 | 77.80 Neigh | 0.18653 | 0.18653 | 0.18653 | 0.0 | 9.82 Comm | 0.0978 | 0.0978 | 0.0978 | 0.0 | 5.15 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.04 Other | | 0.1363 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876080 -1969.4364 -1969.4364 -934.99409 366.46731 -729.01051 -2442.4391 -1969.4364 0 1876100 -1969.4378 -1969.4378 -842.76715 -762.3392 -560.71355 -1205.2487 -1969.4378 0 1876200 -1969.438 -1969.438 -5.4362683 -5.5845009 -5.9530814 -4.7712225 -1969.438 0 1876300 -1969.438 -1969.438 -0.33241032 1.2899591 -2.0452844 -0.24190563 -1969.438 0 1876400 -1969.438 -1969.438 0.60613297 -1.2432196 -1.4647674 4.526386 -1969.438 0 1876500 -1969.438 -1969.438 -0.0027114633 0.11094878 0.09619735 -0.21528052 -1969.438 0 1876600 -1969.438 -1969.438 0.018992366 0.073847428 -0.0061298339 -0.010740497 -1969.438 0 1876700 -1969.438 -1969.438 0.0054819375 -0.0011447355 0.0024920341 0.015098514 -1969.438 0 1876800 -1969.438 -1969.438 0.0014548842 -0.0055102096 0.017998813 -0.0081239507 -1969.438 0 1876811 -1969.438 -1969.438 -0.00053014171 0.0017732358 0.0047188621 -0.0080825231 -1969.438 0 Loop time of 2.78464 on 1 procs for 731 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 = -1969.43641315 -1969.43802339 -1969.43802339 Force two-norm initial, final = 2.32685 9.75385e-06 Force max component initial, final = 2.11968 7.01446e-06 Final line search alpha, max atom move = 1 7.01446e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1918 | 2.1918 | 2.1918 | 0.0 | 78.71 Neigh | 0.19208 | 0.19208 | 0.19208 | 0.0 | 6.90 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 3.93 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.04 Other | | 0.2899 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 94 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 : 1876811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876811 -1969.7464 -1969.7464 -1784.0916 1189.3614 -1497.8212 -5043.8148 -1969.7464 0 1876900 -1969.7538 -1969.7538 3.2250446 -6.3437638 -3.5210761 19.539974 -1969.7538 0 1877000 -1969.7538 -1969.7538 7.584897 -4.4022524 17.170299 9.9866445 -1969.7538 0 1877100 -1969.7538 -1969.7538 -1.9256301 1.9506977 1.5154551 -9.243043 -1969.7538 0 1877200 -1969.7538 -1969.7538 -0.22125174 -0.14540191 0.046420128 -0.56477344 -1969.7538 0 1877300 -1969.7538 -1969.7538 -0.0058955684 0.01357148 0.0192978 -0.050555986 -1969.7538 0 1877400 -1969.7538 -1969.7538 0.0019397973 0.0016622143 0.00060772569 0.0035494518 -1969.7538 0 1877500 -1969.7538 -1969.7538 8.4192117e-06 -0.0001309613 -3.062935e-05 0.00018684828 -1969.7538 0 1877600 -1969.7538 -1969.7538 -2.2086898e-07 -1.3261153e-06 -1.6315033e-06 2.2950117e-06 -1969.7538 0 1877638 -1969.7538 -1969.7538 6.2487494e-08 -1.6098406e-07 5.9642679e-09 3.4248227e-07 -1969.7538 0 Loop time of 3.09289 on 1 procs for 827 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 = -1969.74638553 -1969.75377793 -1969.75377793 Force two-norm initial, final = 4.88413 3.46511e-10 Force max component initial, final = 4.37703 2.97212e-10 Final line search alpha, max atom move = 1 2.97212e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3195 | 2.3195 | 2.3195 | 0.0 | 75.00 Neigh | 0.29793 | 0.29793 | 0.29793 | 0.0 | 9.63 Comm | 0.13617 | 0.13617 | 0.13617 | 0.0 | 4.40 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.01 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.04 Other | | 0.3376 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 122 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 : 1877638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877638 -1970.2138 -1970.2138 -2673.8705 1764.5936 -2301.9495 -7484.2556 -1970.2138 0 1877700 -1970.2302 -1970.2302 -22.204435 19.247802 -75.326562 -10.534545 -1970.2302 0 1877800 -1970.2305 -1970.2305 0.53816529 2.4587497 3.2357877 -4.0800415 -1970.2305 0 1877900 -1970.2305 -1970.2305 3.1779309 -1.5905009 16.477416 -5.3531225 -1970.2305 0 1878000 -1970.2305 -1970.2305 7.0290308 10.973794 2.4409389 7.6723598 -1970.2305 0 1878056 -1970.2305 -1970.2305 0.87854243 1.0024517 0.84733287 0.78584267 -1970.2305 0 Loop time of 1.78489 on 1 procs for 418 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 = -1970.21381151 -1970.23049139 -1970.23049139 Force two-norm initial, final = 7.26919 0.00153794 Force max component initial, final = 6.49411 0.000869634 Final line search alpha, max atom move = 1 0.000869634 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1697 | 1.1697 | 1.1697 | 0.0 | 65.53 Neigh | 0.31046 | 0.31046 | 0.31046 | 0.0 | 17.39 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 6.59 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.04 Other | | 0.1863 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1878056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878056 -1970.8196 -1970.8196 -3508.7946 2228.839 -3120.2958 -9634.927 -1970.8196 0 1878100 -1970.8465 -1970.8465 -18.981144 -186.14473 -311.06717 440.26847 -1970.8465 0 1878200 -1970.8475 -1970.8475 91.791699 33.103863 81.146525 161.12471 -1970.8475 0 1878300 -1970.8475 -1970.8475 -1.9538999 -5.9250087 1.0485172 -0.98520803 -1970.8475 0 1878400 -1970.8475 -1970.8475 4.632559 38.311121 -32.637646 8.2242016 -1970.8475 0 1878486 -1970.8475 -1970.8475 -0.20560477 -0.89917009 -0.38645259 0.66880838 -1970.8475 0 Loop time of 1.96488 on 1 procs for 430 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 = -1970.81961421 -1970.84754087 -1970.84754087 Force two-norm initial, final = 9.38433 0.00104737 Force max component initial, final = 8.35882 0.00077984 Final line search alpha, max atom move = 1 0.00077984 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2913 | 1.2913 | 1.2913 | 0.0 | 65.72 Neigh | 0.46011 | 0.46011 | 0.46011 | 0.0 | 23.42 Comm | 0.072871 | 0.072871 | 0.072871 | 0.0 | 3.71 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.04 Other | | 0.1397 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1878486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878486 -1971.5286 -1971.5286 -3890.0856 2920.9029 -3809.9712 -10781.188 -1971.5286 0 1878500 -1971.56 -1971.56 -2592.8016 -5152.6422 -1710.4204 -915.34221 -1971.56 0 1878600 -1971.5658 -1971.5658 -29.542148 80.275772 -25.361353 -143.54086 -1971.5658 0 1878700 -1971.5659 -1971.5659 -0.13442065 4.0477527 -3.0794999 -1.3715147 -1971.5659 0 1878800 -1971.5659 -1971.5659 1.8290402 4.5825046 0.57571546 0.32890068 -1971.5659 0 1878900 -1971.5659 -1971.5659 0.038459157 -0.230679 -1.1494627 1.4955192 -1971.5659 0 1879000 -1971.5659 -1971.5659 0.58780521 0.37068852 1.0225783 0.37014886 -1971.5659 0 1879063 -1971.5659 -1971.5659 -0.46464798 -0.84054211 -0.025379116 -0.52802271 -1971.5659 0 Loop time of 2.47581 on 1 procs for 577 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 = -1971.52857081 -1971.5659147 -1971.5659147 Force two-norm initial, final = 10.6886 0.000876295 Force max component initial, final = 9.35113 0.00072878 Final line search alpha, max atom move = 1 0.00072878 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5872 | 1.5872 | 1.5872 | 0.0 | 64.11 Neigh | 0.53847 | 0.53847 | 0.53847 | 0.0 | 21.75 Comm | 0.11483 | 0.11483 | 0.11483 | 0.0 | 4.64 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.04 Other | | 0.234 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 198 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 : 1879063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879063 -1972.2758 -1972.2758 -4108.2068 3540.1169 -4546.6113 -11318.126 -1972.2758 0 1879100 -1972.3136 -1972.3136 -117.36942 -480.46787 -518.52647 646.88608 -1972.3136 0 1879200 -1972.3162 -1972.3162 -74.041932 77.255516 -258.50825 -40.873064 -1972.3162 0 1879300 -1972.3163 -1972.3163 -10.209924 -26.246524 -5.0463693 0.66312061 -1972.3163 0 1879400 -1972.3163 -1972.3163 -13.795628 -40.581664 -11.765201 10.959981 -1972.3163 0 1879500 -1972.3163 -1972.3163 0.35794772 0.44183359 -6.3764525 7.008462 -1972.3163 0 1879600 -1972.3163 -1972.3163 0.02487492 2.7315582 -1.0541326 -1.6028009 -1972.3163 0 1879700 -1972.3163 -1972.3163 0.041044211 0.064515386 0.020784168 0.037833079 -1972.3163 0 1879800 -1972.3163 -1972.3163 -0.00015808532 -0.0010610847 0.00065936465 -7.2535969e-05 -1972.3163 0 1879900 -1972.3163 -1972.3163 -0.00010591278 -7.8913208e-05 -0.00012706057 -0.00011176455 -1972.3163 0 1880000 -1972.3163 -1972.3163 -5.5645753e-09 -4.2502652e-07 5.9589216e-08 3.4874358e-07 -1972.3163 0 1880020 -1972.3163 -1972.3163 -2.1372282e-07 -3.5297019e-07 -2.6785539e-07 -2.0342877e-08 -1972.3163 0 Loop time of 3.82882 on 1 procs for 957 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 = -1972.2757901 -1972.31632791 -1972.31632791 Force two-norm initial, final = 11.4695 3.90501e-10 Force max component initial, final = 9.81436 3.05945e-10 Final line search alpha, max atom move = 1 3.05945e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8071 | 2.8071 | 2.8071 | 0.0 | 73.32 Neigh | 0.52481 | 0.52481 | 0.52481 | 0.0 | 13.71 Comm | 0.14315 | 0.14315 | 0.14315 | 0.0 | 3.74 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.04 Other | | 0.3517 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60101 ave 60101 max 60101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60101 Ave neighs/atom = 518.112 Neighbor list builds = 244 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 : 1880020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880020 -1972.952 -1972.952 -3619.0001 4268.9711 -5072.3095 -10053.662 -1972.952 0 1880100 -1972.9839 -1972.9839 -460.92297 -217.32096 -1103.1645 -62.283441 -1972.9839 0 1880200 -1972.9845 -1972.9845 26.089401 226.34404 105.21965 -253.29549 -1972.9845 0 1880300 -1972.9845 -1972.9845 -7.8788868 -3.3738237 -13.771766 -6.4910708 -1972.9845 0 1880400 -1972.9845 -1972.9845 -10.524987 -5.1177706 -13.81561 -12.641579 -1972.9845 0 1880500 -1972.9845 -1972.9845 1.420536 -0.1124475 10.335654 -5.9615985 -1972.9845 0 1880597 -1972.9845 -1972.9845 0.2876114 1.4257337 -0.36759339 -0.19530616 -1972.9845 0 Loop time of 2.31901 on 1 procs for 577 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 = -1972.95202382 -1972.9845418 -1972.9845418 Force two-norm initial, final = 10.8267 0.00138632 Force max component initial, final = 8.71565 0.00123545 Final line search alpha, max atom move = 1 0.00123545 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6639 | 1.6639 | 1.6639 | 0.0 | 71.75 Neigh | 0.3915 | 0.3915 | 0.3915 | 0.0 | 16.88 Comm | 0.09149 | 0.09149 | 0.09149 | 0.0 | 3.95 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.04 Other | | 0.1709 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1880597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880597 -1973.3963 -1973.3963 -2325.8172 4869.5675 -5334.5216 -6512.4976 -1973.3963 0 1880600 -1973.3986 -1973.3986 368.52369 -3169.9014 3751.5588 523.91365 -1973.3986 0 1880700 -1973.4105 -1973.4105 -239.40191 -168.68633 -546.85772 -2.6616888 -1973.4105 0 1880800 -1973.4105 -1973.4105 13.72181 30.1449 12.964755 -1.9442255 -1973.4105 0 1880900 -1973.4106 -1973.4106 -3.8485249 -8.6827876 -0.22330362 -2.6394835 -1973.4106 0 1881000 -1973.4106 -1973.4106 -0.21899404 -0.48127571 -0.19616949 0.020463061 -1973.4106 0 1881100 -1973.4106 -1973.4106 5.4303177e-05 0.06269391 -0.024753504 -0.037777496 -1973.4106 0 1881189 -1973.4106 -1973.4106 -0.00030781211 -0.00092365727 0.0010820441 -0.0010818232 -1973.4106 0 Loop time of 2.36556 on 1 procs for 592 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 = -1973.39629138 -1973.41055129 -1973.41055129 Force two-norm initial, final = 8.63445 3.39128e-06 Force max component initial, final = 5.64454 9.37891e-07 Final line search alpha, max atom move = 1 9.37891e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5595 | 1.5595 | 1.5595 | 0.0 | 65.92 Neigh | 0.56877 | 0.56877 | 0.56877 | 0.0 | 24.04 Comm | 0.10189 | 0.10189 | 0.10189 | 0.0 | 4.31 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.04 Other | | 0.1341 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1881189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881189 -1973.4201 -1973.4201 3.9195003 5409.3001 -5133.4196 -264.12195 -1973.4201 0 1881200 -1973.4211 -1973.4211 -92.072886 -52.429097 -145.68616 -78.103406 -1973.4211 0 1881300 -1973.4211 -1973.4211 7.3604635 9.6330138 0.16099821 12.287379 -1973.4211 0 1881400 -1973.4211 -1973.4211 0.0504663 0.20891203 0.34849998 -0.40601311 -1973.4211 0 1881422 -1973.4211 -1973.4211 0.043287122 0.095018503 0.10088424 -0.066041375 -1973.4211 0 Loop time of 0.861494 on 1 procs for 233 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 = -1973.42005332 -1973.42110535 -1973.42110535 Force two-norm initial, final = 6.46713 0.000161631 Force max component initial, final = 4.68774 8.74461e-05 Final line search alpha, max atom move = 1 8.74461e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67345 | 0.67345 | 0.67345 | 0.0 | 78.17 Neigh | 0.061855 | 0.061855 | 0.061855 | 0.0 | 7.18 Comm | 0.031328 | 0.031328 | 0.031328 | 0.0 | 3.64 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.05 Other | | 0.09429 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1881422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881422 -1972.8838 -1972.8838 3064.2669 5439.3374 -4486.0583 8239.5216 -1972.8838 0 1881500 -1972.9039 -1972.9039 -350.70203 -400.18595 -162.2785 -489.64162 -1972.9039 0 1881600 -1972.9042 -1972.9042 -74.420874 -25.988724 -246.10891 48.835007 -1972.9042 0 1881700 -1972.9042 -1972.9042 -0.68907723 4.1743943 12.687121 -18.928747 -1972.9042 0 1881800 -1972.9042 -1972.9042 -2.1883562 -0.50933547 -1.567801 -4.4879322 -1972.9042 0 1881900 -1972.9042 -1972.9042 0.82849776 2.2920262 1.7777597 -1.5842926 -1972.9042 0 1882000 -1972.9042 -1972.9042 -0.21000541 -0.20621485 -0.38561404 -0.038187333 -1972.9042 0 1882100 -1972.9042 -1972.9042 -0.11674551 0.010937284 -0.22989592 -0.13127789 -1972.9042 0 1882200 -1972.9042 -1972.9042 -0.0010311259 -0.026235984 0.02062434 0.0025182666 -1972.9042 0 1882300 -1972.9042 -1972.9042 -3.2701718e-06 -5.5169757e-06 4.2304765e-06 -8.5240161e-06 -1972.9042 0 1882400 -1972.9042 -1972.9042 -2.3577551e-07 2.7635318e-07 -1.5914931e-07 -8.245304e-07 -1972.9042 0 1882500 -1972.9042 -1972.9042 -1.9097597e-07 -1.5734506e-07 -2.9358231e-07 -1.2200055e-07 -1972.9042 0 1882579 -1972.9042 -1972.9042 1.4322488e-08 -2.2914524e-09 -9.0904794e-09 5.4349397e-08 -1972.9042 0 Loop time of 4.20094 on 1 procs for 1157 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 = -1972.88375854 -1972.90417378 -1972.90417378 Force two-norm initial, final = 9.69377 6.98338e-11 Force max component initial, final = 7.14042 4.70973e-11 Final line search alpha, max atom move = 1 4.70973e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.238 | 3.238 | 3.238 | 0.0 | 77.08 Neigh | 0.38997 | 0.38997 | 0.38997 | 0.0 | 9.28 Comm | 0.18655 | 0.18655 | 0.18655 | 0.0 | 4.44 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.01 Modify | 0.018809 | 0.018809 | 0.018809 | 0.0 | 0.45 Other | | 0.3671 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1882579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882579 -1971.7998 -1971.7998 6256.6858 4912.5885 -3450.7545 17308.223 -1971.7998 0 1882600 -1971.8723 -1971.8723 -364.47517 -21.284333 -149.15703 -922.98414 -1971.8723 0 1882700 -1971.881 -1971.881 -125.73929 -72.298805 -12.521834 -292.39722 -1971.881 0 1882800 -1971.8818 -1971.8818 11.536172 21.240464 24.07277 -10.70472 -1971.8818 0 1882900 -1971.8818 -1971.8818 -8.0256957 30.394207 -39.453567 -15.017727 -1971.8818 0 1883000 -1971.8818 -1971.8818 -0.74657846 1.2003877 -0.75137118 -2.6887518 -1971.8818 0 1883100 -1971.8818 -1971.8818 -0.27636625 -0.32102841 -0.29279006 -0.21528027 -1971.8818 0 1883200 -1971.8818 -1971.8818 -0.0094468657 -0.018718089 -0.007758353 -0.0018641547 -1971.8818 0 1883300 -1971.8818 -1971.8818 2.7811381e-05 2.6745629e-05 1.6519601e-05 4.0168913e-05 -1971.8818 0 1883392 -1971.8818 -1971.8818 3.5205168e-08 1.1063529e-08 2.6797605e-07 -1.7342407e-07 -1971.8818 0 Loop time of 3.12185 on 1 procs for 813 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 = -1971.79978962 -1971.88181938 -1971.88181938 Force two-norm initial, final = 16.6382 4.96901e-10 Force max component initial, final = 15.002 2.3238e-10 Final line search alpha, max atom move = 1 2.3238e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.172 | 2.172 | 2.172 | 0.0 | 69.57 Neigh | 0.53029 | 0.53029 | 0.53029 | 0.0 | 16.99 Comm | 0.13688 | 0.13688 | 0.13688 | 0.0 | 4.38 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.01 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.04 Other | | 0.2809 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 229 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 : 1883392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883392 -1970.3425 -1970.3425 8760.1956 3872.2675 -2316.432 24724.751 -1970.3425 0 1883400 -1970.4517 -1970.4517 -6284.9229 -11049.645 -3965.5408 -3839.5832 -1970.4517 0 1883500 -1970.4984 -1970.4984 -71.021776 -88.257503 -25.519785 -99.28804 -1970.4984 0 1883600 -1970.499 -1970.499 20.108274 55.533929 -1.1019286 5.8928218 -1970.499 0 1883700 -1970.499 -1970.499 -14.532119 60.097084 -55.695814 -47.997627 -1970.499 0 1883800 -1970.499 -1970.499 27.361433 59.541527 -3.7864534 26.329226 -1970.499 0 1883900 -1970.499 -1970.499 0.042883358 0.95043832 0.16731902 -0.98910727 -1970.499 0 1884000 -1970.499 -1970.499 -1.9926446 -2.3911784 0.34602391 -3.9327794 -1970.499 0 1884100 -1970.499 -1970.499 0.056549575 0.12025988 0.0058431494 0.043545692 -1970.499 0 1884171 -1970.499 -1970.499 0.0019686872 0.0016186763 0.0019713484 0.0023160369 -1970.499 0 Loop time of 2.9863 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 = -1970.3424767 -1970.49903306 -1970.49903306 Force two-norm initial, final = 22.8954 3.5849e-06 Force max component initial, final = 21.4376 2.0079e-06 Final line search alpha, max atom move = 1 2.0079e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1132 | 2.1132 | 2.1132 | 0.0 | 70.76 Neigh | 0.54978 | 0.54978 | 0.54978 | 0.0 | 18.41 Comm | 0.097519 | 0.097519 | 0.097519 | 0.0 | 3.27 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.02 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.04 Other | | 0.224 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 1884171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884171 -1968.7382 -1968.7382 10131.253 2571.0976 -1369.1831 29191.846 -1968.7382 0 1884200 -1968.9267 -1968.9267 1339.4742 4561.5894 -1706.4651 1163.2984 -1968.9267 0 1884300 -1968.9452 -1968.9452 -242.36611 -106.29224 -140.92218 -479.8839 -1968.9452 0 1884400 -1968.9452 -1968.9452 -8.6914495 -22.968851 -1.7992837 -1.3062139 -1968.9452 0 1884500 -1968.9453 -1968.9453 3.2949602 5.8716902 -0.166213 4.1794033 -1968.9453 0 1884600 -1968.9453 -1968.9453 -5.4579881 -9.4129892 0.28858448 -7.2495596 -1968.9453 0 1884700 -1968.9453 -1968.9453 0.57612124 0.9155597 0.31397162 0.49883238 -1968.9453 0 1884800 -1968.9453 -1968.9453 -0.027030706 0.029452359 -0.029757238 -0.080787239 -1968.9453 0 1884900 -1968.9453 -1968.9453 8.8318725e-07 -3.9202329e-05 -0.00015378358 0.00019563547 -1968.9453 0 1885000 -1968.9453 -1968.9453 7.5144043e-10 -2.7417576e-07 3.098431e-07 -3.3413019e-08 -1968.9453 0 1885100 -1968.9453 -1968.9453 -8.0421221e-09 -1.5776021e-07 1.8384866e-08 1.1524897e-07 -1968.9453 0 1885125 -1968.9453 -1968.9453 -9.7513463e-08 -1.2451502e-07 -1.7957958e-08 -1.5006741e-07 -1968.9453 0 Loop time of 3.62349 on 1 procs for 954 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 = -1968.73821715 -1968.94525893 -1968.94525893 Force two-norm initial, final = 26.7234 1.89858e-10 Force max component initial, final = 25.323 1.30166e-10 Final line search alpha, max atom move = 1 1.30166e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5381 | 2.5381 | 2.5381 | 0.0 | 70.05 Neigh | 0.50111 | 0.50111 | 0.50111 | 0.0 | 13.83 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 4.21 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.01 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.04 Other | | 0.4298 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 246 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 : 1885125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885125 -1967.1569 -1967.1569 10305.012 1124.4044 -696.14557 30486.778 -1967.1569 0 1885200 -1967.3714 -1967.3714 -212.7914 -190.75959 -307.12911 -140.48549 -1967.3714 0 1885300 -1967.3766 -1967.3766 -55.546218 -51.199558 -40.103465 -75.335631 -1967.3766 0 1885400 -1967.3766 -1967.3766 -165.62613 -85.916273 -193.64309 -217.31903 -1967.3766 0 1885500 -1967.3766 -1967.3766 -3.2826226 2.6167626 -5.8382673 -6.6263632 -1967.3766 0 1885600 -1967.3766 -1967.3766 1.4271204 0.4063655 0.48472071 3.3902749 -1967.3766 0 1885700 -1967.3766 -1967.3766 -0.14876982 -0.22248259 0.34036752 -0.56419438 -1967.3766 0 1885800 -1967.3766 -1967.3766 -0.0082216173 0.3447175 -0.48794573 0.11856338 -1967.3766 0 1885900 -1967.3766 -1967.3766 0.0087361384 -0.0031223056 0.078727891 -0.04939717 -1967.3766 0 1886000 -1967.3766 -1967.3766 0.0017901375 0.0056824226 -0.00070787608 0.00039586591 -1967.3766 0 1886100 -1967.3766 -1967.3766 0.00012166768 0.00090251996 -0.00041634576 -0.00012117116 -1967.3766 0 1886200 -1967.3766 -1967.3766 2.5242298e-06 1.7600575e-06 1.1322901e-06 4.6803419e-06 -1967.3766 0 1886202 -1967.3766 -1967.3766 2.3031653e-06 5.64087e-06 8.5184817e-06 -7.2498559e-06 -1967.3766 0 Loop time of 4.00077 on 1 procs for 1077 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 = -1967.15689497 -1967.37663697 -1967.37663697 Force two-norm initial, final = 27.7871 1.13629e-08 Force max component initial, final = 26.4613 7.39786e-09 Final line search alpha, max atom move = 1 7.39786e-09 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9993 | 2.9993 | 2.9993 | 0.0 | 74.97 Neigh | 0.45503 | 0.45503 | 0.45503 | 0.0 | 11.37 Comm | 0.11761 | 0.11761 | 0.11761 | 0.0 | 2.94 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.01 Modify | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.05 Other | | 0.4266 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 1886202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886202 -1965.6936 -1965.6936 9840.2655 95.625718 -240.99469 29666.165 -1965.6936 0 1886300 -1965.8964 -1965.8964 364.10112 1087.4089 -146.25351 151.14802 -1965.8964 0 1886400 -1965.8976 -1965.8976 -174.66035 -198.24964 123.21922 -448.95063 -1965.8976 0 1886500 -1965.8976 -1965.8976 -3.3787607 -0.67004574 -5.8924148 -3.5738216 -1965.8976 0 1886600 -1965.8976 -1965.8976 -1.3314396 -2.3349178 -0.36167492 -1.2977261 -1965.8976 0 1886700 -1965.8976 -1965.8976 -0.93959106 -9.8836088 6.0822546 0.98258104 -1965.8976 0 1886800 -1965.8976 -1965.8976 -0.4818648 -0.57167205 -1.5421132 0.6681908 -1965.8976 0 1886900 -1965.8976 -1965.8976 0.34761862 0.39697888 0.26802922 0.37784777 -1965.8976 0 1887000 -1965.8976 -1965.8976 0.00032647397 0.00031300734 0.00024303569 0.00042337888 -1965.8976 0 1887100 -1965.8976 -1965.8976 -7.8345508e-06 -1.0879974e-06 -1.5439436e-05 -6.9762189e-06 -1965.8976 0 1887130 -1965.8976 -1965.8976 8.227727e-08 1.9693635e-07 3.8024876e-08 1.1870586e-08 -1965.8976 0 Loop time of 3.44269 on 1 procs for 928 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 = -1965.69360644 -1965.89759322 -1965.89759322 Force two-norm initial, final = 26.9885 4.97813e-10 Force max component initial, final = 25.7646 1.71159e-10 Final line search alpha, max atom move = 1 1.71159e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5226 | 2.5226 | 2.5226 | 0.0 | 73.27 Neigh | 0.41975 | 0.41975 | 0.41975 | 0.0 | 12.19 Comm | 0.15726 | 0.15726 | 0.15726 | 0.0 | 4.57 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.01 Modify | 0.0016212 | 0.0016212 | 0.0016212 | 0.0 | 0.05 Other | | 0.341 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 189 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 : 1887130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887130 -1964.3889 -1964.3889 8938.3392 -520.62906 -66.362299 27402.009 -1964.3889 0 1887200 -1964.5569 -1964.5569 -373.57611 -605.66343 132.90508 -647.96997 -1964.5569 0 1887300 -1964.5614 -1964.5614 -9.1803711 -8.0977593 -10.337122 -9.1062324 -1964.5614 0 1887400 -1964.5615 -1964.5615 46.87013 -54.524629 78.65254 116.48248 -1964.5615 0 1887500 -1964.5615 -1964.5615 -0.78537727 10.014481 4.1976804 -16.568294 -1964.5615 0 1887600 -1964.5615 -1964.5615 0.18564545 1.1228499 -0.05090486 -0.51500874 -1964.5615 0 1887700 -1964.5615 -1964.5615 -0.19065926 -0.53899333 0.012787062 -0.045771517 -1964.5615 0 1887800 -1964.5615 -1964.5615 -0.038890088 0.027310527 -0.050816866 -0.093163924 -1964.5615 0 1887900 -1964.5615 -1964.5615 -0.00027868112 -0.0002898102 0.0003262061 -0.00087243927 -1964.5615 0 1888000 -1964.5615 -1964.5615 2.153272e-07 8.8950656e-08 1.9393452e-07 3.6309643e-07 -1964.5615 0 1888035 -1964.5615 -1964.5615 -6.3812008e-08 -2.1538105e-07 7.8541824e-08 -5.4596801e-08 -1964.5615 0 Loop time of 3.39344 on 1 procs for 905 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 = -1964.38885313 -1964.56148594 -1964.56148594 Force two-norm initial, final = 24.913 2.90231e-10 Force max component initial, final = 23.8126 1.87292e-10 Final line search alpha, max atom move = 1 1.87292e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4284 | 2.4284 | 2.4284 | 0.0 | 71.56 Neigh | 0.4514 | 0.4514 | 0.4514 | 0.0 | 13.30 Comm | 0.13499 | 0.13499 | 0.13499 | 0.0 | 3.98 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.01 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.04 Other | | 0.3768 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 235 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 : 1888035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888035 -1963.255 -1963.255 7990.661 -794.0575 112.62267 24653.418 -1963.255 0 1888100 -1963.3895 -1963.3895 248.41108 761.32388 287.25522 -303.34586 -1963.3895 0 1888200 -1963.3931 -1963.3931 -26.244925 -0.88571293 -17.231632 -60.61743 -1963.3931 0 1888300 -1963.3932 -1963.3932 2.4389002 1.649014 4.0830891 1.5845973 -1963.3932 0 1888400 -1963.3932 -1963.3932 -2.5140638 0.016094437 -4.1358906 -3.4223952 -1963.3932 0 1888500 -1963.3932 -1963.3932 0.42300739 -1.0397738 0.35543654 1.9533594 -1963.3932 0 1888600 -1963.3932 -1963.3932 0.40149249 0.57834512 0.6628163 -0.036683957 -1963.3932 0 1888700 -1963.3932 -1963.3932 0.42664262 0.18220703 0.5240584 0.57366244 -1963.3932 0 1888728 -1963.3932 -1963.3932 0.085590137 0.22741971 0.11392323 -0.084572532 -1963.3932 0 Loop time of 2.77651 on 1 procs for 693 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 = -1963.25502067 -1963.39317605 -1963.39317605 Force two-norm initial, final = 22.3891 0.00026579 Force max component initial, final = 21.4362 0.000197861 Final line search alpha, max atom move = 1 0.000197861 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9524 | 1.9524 | 1.9524 | 0.0 | 70.32 Neigh | 0.48076 | 0.48076 | 0.48076 | 0.0 | 17.32 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 4.03 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.05 Other | | 0.23 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 229 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 : 1888728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888728 -1962.2944 -1962.2944 6701.8818 -1124.5883 152.20054 21078.033 -1962.2944 0 1888800 -1962.3957 -1962.3957 -513.75062 -1063.2941 220.33758 -698.29534 -1962.3957 0 1888900 -1962.3972 -1962.3972 -71.678061 -145.23372 35.759917 -105.56038 -1962.3972 0 1889000 -1962.3973 -1962.3973 -13.570677 -18.180155 35.466314 -57.998189 -1962.3973 0 1889100 -1962.3973 -1962.3973 8.3832762 7.835237 -3.2441293 20.558721 -1962.3973 0 1889200 -1962.3973 -1962.3973 16.599443 34.215271 13.704789 1.8782694 -1962.3973 0 1889300 -1962.3973 -1962.3973 0.019067533 0.014809501 0.021896973 0.020496124 -1962.3973 0 1889400 -1962.3973 -1962.3973 -2.1588515e-05 -0.00022740678 -0.00031346457 0.00047610581 -1962.3973 0 1889444 -1962.3973 -1962.3973 0.00012336885 7.8301345e-05 -8.9968195e-05 0.00038177339 -1962.3973 0 Loop time of 2.83169 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 = -1962.29444441 -1962.39728842 -1962.39728842 Force two-norm initial, final = 19.1616 3.63469e-07 Force max component initial, final = 18.3371 3.32128e-07 Final line search alpha, max atom move = 1 3.32128e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9791 | 1.9791 | 1.9791 | 0.0 | 69.89 Neigh | 0.55034 | 0.55034 | 0.55034 | 0.0 | 19.44 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 3.98 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.01 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.05 Other | | 0.1878 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1889444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889444 -1961.4963 -1961.4963 5488.8285 -1248.2006 88.126954 17626.559 -1961.4963 0 1889500 -1961.567 -1961.567 137.06341 -41.012898 333.92627 118.27686 -1961.567 0 1889600 -1961.569 -1961.569 10.14132 29.43127 0.10024013 0.89245069 -1961.569 0 1889700 -1961.569 -1961.569 11.957079 5.9175419 19.26728 10.686415 -1961.569 0 1889800 -1961.569 -1961.569 -2.1342032 -0.39247048 -1.6258821 -4.384257 -1961.569 0 1889900 -1961.569 -1961.569 0.1040904 0.19844614 0.187948 -0.07412294 -1961.569 0 1889959 -1961.569 -1961.569 -0.42590628 -0.5884391 -0.55234219 -0.13693755 -1961.569 0 Loop time of 2.15556 on 1 procs for 515 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 = -1961.49625863 -1961.56903275 -1961.56903275 Force two-norm initial, final = 16.0347 0.000742317 Force max component initial, final = 15.3416 0.000512382 Final line search alpha, max atom move = 1 0.000512382 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3782 | 1.3782 | 1.3782 | 0.0 | 63.94 Neigh | 0.46651 | 0.46651 | 0.46651 | 0.0 | 21.64 Comm | 0.111 | 0.111 | 0.111 | 0.0 | 5.15 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.04 Other | | 0.1987 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1889959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889959 -1960.8532 -1960.8532 4485.0078 -1044.78 179.57987 14320.224 -1960.8532 0 1890000 -1960.8994 -1960.8994 24.575453 339.40615 -618.42202 352.74223 -1960.8994 0 1890100 -1960.9015 -1960.9015 45.472488 -136.93072 55.68212 217.66607 -1960.9015 0 1890200 -1960.9017 -1960.9017 -41.83011 -50.569151 -47.236814 -27.684366 -1960.9017 0 1890300 -1960.9017 -1960.9017 -3.8086915 -3.787415 -3.2400266 -4.398633 -1960.9017 0 1890400 -1960.9017 -1960.9017 -3.5994335 -4.0968628 -2.6240084 -4.0774292 -1960.9017 0 1890500 -1960.9017 -1960.9017 -3.0027782 -3.722795 -1.7839119 -3.5016276 -1960.9017 0 1890600 -1960.9017 -1960.9017 -0.63481211 -1.5224032 0.62829064 -1.0103238 -1960.9017 0 1890700 -1960.9017 -1960.9017 0.0065514543 0.017618544 0.027707477 -0.025671657 -1960.9017 0 1890800 -1960.9017 -1960.9017 0.00041452366 0.0054709142 0.0010125904 -0.0052399336 -1960.9017 0 1890900 -1960.9017 -1960.9017 -3.4401765e-06 8.6045404e-06 4.6729719e-05 -6.5654788e-05 -1960.9017 0 1891000 -1960.9017 -1960.9017 -3.7317216e-06 -3.4830069e-06 -2.6494327e-06 -5.0627253e-06 -1960.9017 0 1891098 -1960.9017 -1960.9017 -1.4990373e-07 -5.0465055e-07 -3.1807822e-07 3.7301757e-07 -1960.9017 0 Loop time of 4.10679 on 1 procs for 1139 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 = -1960.85320563 -1960.90167686 -1960.90167686 Force two-norm initial, final = 13.0225 6.16293e-10 Force max component initial, final = 12.4688 4.39562e-10 Final line search alpha, max atom move = 1 4.39562e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0928 | 3.0928 | 3.0928 | 0.0 | 75.31 Neigh | 0.35585 | 0.35585 | 0.35585 | 0.0 | 8.66 Comm | 0.17319 | 0.17319 | 0.17319 | 0.0 | 4.22 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.01 Modify | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 0.05 Other | | 0.4825 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 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 : 1891098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891098 -1960.3578 -1960.3578 3333.6824 -1048.0723 109.14074 10939.979 -1960.3578 0 1891100 -1960.3599 -1960.3599 467.33 1658.9034 1468.3968 -1725.3102 -1960.3599 0 1891200 -1960.3865 -1960.3865 -416.34277 261.10323 -893.58072 -616.55081 -1960.3865 0 1891300 -1960.3868 -1960.3868 6.2325369 48.80622 -127.18994 97.081332 -1960.3868 0 1891400 -1960.3868 -1960.3868 -4.2907944 -5.2298873 -1.5169902 -6.1255057 -1960.3868 0 1891500 -1960.3868 -1960.3868 -0.13124985 1.8748494 -1.2741098 -0.9944892 -1960.3868 0 1891600 -1960.3868 -1960.3868 -0.031173401 -0.039057879 -0.070374118 0.015911793 -1960.3868 0 1891647 -1960.3868 -1960.3868 0.020244884 0.028177783 0.01966502 0.012891847 -1960.3868 0 Loop time of 2.21901 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 = -1960.35779401 -1960.38682276 -1960.38682276 Force two-norm initial, final = 9.96939 3.60941e-05 Force max component initial, final = 9.52869 2.45497e-05 Final line search alpha, max atom move = 1 2.45497e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 68.24 Neigh | 0.40436 | 0.40436 | 0.40436 | 0.0 | 18.22 Comm | 0.098806 | 0.098806 | 0.098806 | 0.0 | 4.45 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.04 Other | | 0.2005 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1891647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891647 -1960.0029 -1960.0029 2418.8207 -697.22124 78.957821 7874.7257 -1960.0029 0 1891700 -1960.0176 -1960.0176 -610.66875 -208.78436 -1326.5627 -296.65917 -1960.0176 0 1891800 -1960.0181 -1960.0181 -36.509649 24.276408 -148.63899 14.833639 -1960.0181 0 1891900 -1960.0181 -1960.0181 0.99167551 2.6582337 1.6955831 -1.3787902 -1960.0181 0 1892000 -1960.0181 -1960.0181 2.7279186 5.1151765 4.3713635 -1.3027841 -1960.0181 0 1892100 -1960.0181 -1960.0181 0.65349207 0.32181117 0.49248576 1.1461793 -1960.0181 0 1892200 -1960.0181 -1960.0181 0.11209453 0.099270573 0.15572376 0.081289254 -1960.0181 0 1892300 -1960.0181 -1960.0181 0.34998379 0.1384747 0.28715819 0.6243185 -1960.0181 0 1892400 -1960.0181 -1960.0181 -0.00044446639 0.013243315 0.0019616789 -0.016538393 -1960.0181 0 1892500 -1960.0181 -1960.0181 0.00041521841 0.00042964322 0.00040324145 0.00041277055 -1960.0181 0 1892600 -1960.0181 -1960.0181 -2.8288749e-06 -1.5786132e-05 -3.6688573e-06 1.0968365e-05 -1960.0181 0 1892700 -1960.0181 -1960.0181 -2.5537289e-07 -2.7782225e-07 -2.7398874e-07 -2.1430767e-07 -1960.0181 0 1892782 -1960.0181 -1960.0181 -2.1338529e-08 -2.4583791e-09 -1.8917495e-08 -4.2639712e-08 -1960.0181 0 Loop time of 4.13764 on 1 procs for 1135 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 = -1960.00293898 -1960.01813967 -1960.01813967 Force two-norm initial, final = 7.16694 6.92242e-11 Force max component initial, final = 6.86062 3.71487e-11 Final line search alpha, max atom move = 1 3.71487e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.183 | 3.183 | 3.183 | 0.0 | 76.93 Neigh | 0.46632 | 0.46632 | 0.46632 | 0.0 | 11.27 Comm | 0.1673 | 0.1673 | 0.1673 | 0.0 | 4.04 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.01 Modify | 0.0020187 | 0.0020187 | 0.0020187 | 0.0 | 0.05 Other | | 0.3185 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1892782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892782 -1959.7839 -1959.7839 1477.5746 -443.63355 18.983091 4857.3741 -1959.7839 0 1892800 -1959.7888 -1959.7888 -365.91515 -597.44919 -487.27413 -13.022134 -1959.7888 0 1892900 -1959.7897 -1959.7897 -118.30082 -0.089647804 -265.62416 -89.188649 -1959.7897 0 1893000 -1959.7897 -1959.7897 7.7954384 9.2406522 -1.6815102 15.827173 -1959.7897 0 1893100 -1959.7897 -1959.7897 2.5734788 4.442252 1.6001562 1.678028 -1959.7897 0 1893200 -1959.7897 -1959.7897 -0.043580135 -0.019971166 0.18039576 -0.291165 -1959.7897 0 1893300 -1959.7897 -1959.7897 -0.055818953 -0.066705764 -0.057969876 -0.042781219 -1959.7897 0 1893400 -1959.7897 -1959.7897 -0.029778292 -0.042142229 -0.020893958 -0.026298689 -1959.7897 0 1893500 -1959.7897 -1959.7897 0.037285953 0.078791647 -0.008487637 0.041553848 -1959.7897 0 1893504 -1959.7897 -1959.7897 0.0022091415 0.013903072 -0.013329277 0.0060536298 -1959.7897 0 Loop time of 2.63914 on 1 procs for 722 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 = -1959.78386246 -1959.7897005 -1959.7897005 Force two-norm initial, final = 4.42012 2.17831e-05 Force max component initial, final = 4.23264 1.21165e-05 Final line search alpha, max atom move = 1 1.21165e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8869 | 1.8869 | 1.8869 | 0.0 | 71.50 Neigh | 0.33176 | 0.33176 | 0.33176 | 0.0 | 12.57 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 4.40 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.05 Other | | 0.3026 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893504 -1959.6975 -1959.6975 574.15852 -141.19941 -7.9592219 1871.6342 -1959.6975 0 1893600 -1959.6984 -1959.6984 -175.95894 -305.05158 -181.29648 -41.528762 -1959.6984 0 1893700 -1959.6984 -1959.6984 2.3223593 2.1654499 4.2723024 0.52932556 -1959.6984 0 1893800 -1959.6984 -1959.6984 -0.25364944 -0.33428787 -1.0831265 0.65646601 -1959.6984 0 1893808 -1959.6984 -1959.6984 -0.60432358 -0.41277771 -1.8211993 0.42100623 -1959.6984 0 Loop time of 1.15282 on 1 procs for 304 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 = -1959.69750905 -1959.69842892 -1959.69842892 Force two-norm initial, final = 1.70475 0.00168187 Force max component initial, final = 1.63111 0.00158722 Final line search alpha, max atom move = 1 0.00158722 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71877 | 0.71877 | 0.71877 | 0.0 | 62.35 Neigh | 0.22423 | 0.22423 | 0.22423 | 0.0 | 19.45 Comm | 0.057153 | 0.057153 | 0.057153 | 0.0 | 4.96 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.1519 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1893808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893808 -1959.7428 -1959.7428 -209.37888 184.18343 -3.9385118 -808.38156 -1959.7428 0 1893900 -1959.743 -1959.743 0.015777401 -46.9547 17.671856 29.330176 -1959.743 0 1894000 -1959.743 -1959.743 0.098690276 -0.16544413 -0.6475871 1.1091021 -1959.743 0 1894035 -1959.743 -1959.743 -0.34781942 -0.80318268 -0.33890879 0.09863321 -1959.743 0 Loop time of 0.905041 on 1 procs for 227 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 = -1959.7428373 -1959.74303223 -1959.74303223 Force two-norm initial, final = 0.756445 0.000840569 Force max component initial, final = 0.704528 0.000699981 Final line search alpha, max atom move = 1 0.000699981 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64398 | 0.64398 | 0.64398 | 0.0 | 71.16 Neigh | 0.14306 | 0.14306 | 0.14306 | 0.0 | 15.81 Comm | 0.046797 | 0.046797 | 0.046797 | 0.0 | 5.17 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.04 Other | | 0.07074 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 1894035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894035 -1959.9198 -1959.9198 -1134.8528 280.24527 -2.0511072 -3682.7525 -1959.9198 0 1894100 -1959.9232 -1959.9232 -30.119508 -67.216263 -50.249337 27.107077 -1959.9232 0 1894200 -1959.9234 -1959.9234 3.2845807 -1.3449405 7.0899806 4.1087022 -1959.9234 0 1894300 -1959.9234 -1959.9234 1.3396288 1.619423 1.5464231 0.85304016 -1959.9234 0 1894400 -1959.9234 -1959.9234 0.11479994 -1.3440972 0.18850867 1.4999884 -1959.9234 0 1894500 -1959.9234 -1959.9234 0.0023436761 -0.0018651957 0.011729397 -0.0028331727 -1959.9234 0 1894600 -1959.9234 -1959.9234 9.1575097e-05 9.1957189e-05 5.130855e-05 0.00013145955 -1959.9234 0 1894700 -1959.9234 -1959.9234 2.2606959e-05 3.9173946e-05 -1.5958293e-06 3.0242761e-05 -1959.9234 0 1894800 -1959.9234 -1959.9234 -3.2572917e-08 -4.7951067e-08 5.344691e-08 -1.0321459e-07 -1959.9234 0 1894865 -1959.9234 -1959.9234 5.4408693e-08 1.138298e-07 5.3085522e-08 -3.689244e-09 -1959.9234 0 Loop time of 2.92374 on 1 procs for 830 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 = -1959.91982033 -1959.92335707 -1959.92335707 Force two-norm initial, final = 3.34682 1.4677e-10 Force max component initial, final = 3.20957 9.91944e-11 Final line search alpha, max atom move = 1 9.91944e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1811 | 2.1811 | 2.1811 | 0.0 | 74.60 Neigh | 0.33241 | 0.33241 | 0.33241 | 0.0 | 11.37 Comm | 0.097051 | 0.097051 | 0.097051 | 0.0 | 3.32 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.015627 | 0.015627 | 0.015627 | 0.0 | 0.53 Other | | 0.2972 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 1894865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894865 -1960.2309 -1960.2309 -1974.8253 551.21904 -82.150144 -6393.5449 -1960.2309 0 1894900 -1960.2411 -1960.2411 164.1064 526.24314 343.24627 -377.17023 -1960.2411 0 1895000 -1960.2417 -1960.2417 11.400221 6.4686033 8.0169395 19.71512 -1960.2417 0 1895100 -1960.2417 -1960.2417 -5.1259935 -8.1229577 -1.092714 -6.1623089 -1960.2417 0 1895200 -1960.2418 -1960.2418 0.30403416 -0.087882251 -0.2277515 1.2277362 -1960.2418 0 1895300 -1960.2418 -1960.2418 -0.033141733 -0.035625722 -0.042655496 -0.021143981 -1960.2418 0 1895400 -1960.2418 -1960.2418 -0.00049959165 -0.00096967289 -0.00071111531 0.00018201326 -1960.2418 0 1895500 -1960.2418 -1960.2418 -0.00014964057 -2.3066407e-05 -0.00049179173 6.5936418e-05 -1960.2418 0 1895600 -1960.2418 -1960.2418 -2.1870317e-06 -1.5925203e-07 7.7028066e-06 -1.410465e-05 -1960.2418 0 1895700 -1960.2418 -1960.2418 7.9186055e-08 1.6901043e-07 -1.2609043e-08 8.1156776e-08 -1960.2418 0 1895702 -1960.2418 -1960.2418 -1.0854226e-07 -1.6272096e-07 -3.8938843e-08 -1.2396696e-07 -1960.2418 0 Loop time of 2.94839 on 1 procs for 837 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 = -1960.23087218 -1960.24175073 -1960.24175073 Force two-norm initial, final = 5.81585 1.96394e-10 Force max component initial, final = 5.57154 1.41775e-10 Final line search alpha, max atom move = 1 1.41775e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1754 | 2.1754 | 2.1754 | 0.0 | 73.78 Neigh | 0.38723 | 0.38723 | 0.38723 | 0.0 | 13.13 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 4.03 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0014486 | 0.0014486 | 0.0014486 | 0.0 | 0.05 Other | | 0.2653 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 168 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 : 1895702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895702 -1960.6811 -1960.6811 -2812.1728 750.86754 -125.84544 -9061.5407 -1960.6811 0 1895800 -1960.703 -1960.703 -319.14233 -706.09035 -155.45311 -95.883542 -1960.703 0 1895900 -1960.7033 -1960.7033 -28.569927 -74.468327 20.840176 -32.08163 -1960.7033 0 1896000 -1960.7034 -1960.7034 -5.2629554 -8.7206693 -4.9575027 -2.1106942 -1960.7034 0 1896100 -1960.7034 -1960.7034 0.34215688 -0.15939002 1.8756381 -0.68977739 -1960.7034 0 1896200 -1960.7034 -1960.7034 0.33728548 -0.045140002 1.459597 -0.40260053 -1960.7034 0 1896300 -1960.7034 -1960.7034 0.29279758 0.27859663 0.27242029 0.32737583 -1960.7034 0 1896400 -1960.7034 -1960.7034 -0.0038962942 0.052301361 -0.07416942 0.010179175 -1960.7034 0 1896500 -1960.7034 -1960.7034 9.5862931e-05 -0.00021002186 0.00014229211 0.00035531855 -1960.7034 0 1896600 -1960.7034 -1960.7034 -1.1404679e-07 2.2624493e-06 -1.4351364e-06 -1.1694533e-06 -1960.7034 0 1896673 -1960.7034 -1960.7034 1.3883782e-08 2.6303408e-08 2.0219996e-08 -4.8720558e-09 -1960.7034 0 Loop time of 3.59709 on 1 procs for 971 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1960.68105227 -1960.70335566 -1960.70335566 Force two-norm initial, final = 8.24193 5.25676e-11 Force max component initial, final = 7.89522 2.2912e-11 Final line search alpha, max atom move = 1 2.2912e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5538 | 2.5538 | 2.5538 | 0.0 | 71.00 Neigh | 0.51578 | 0.51578 | 0.51578 | 0.0 | 14.34 Comm | 0.19577 | 0.19577 | 0.19577 | 0.0 | 5.44 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.05 Other | | 0.3297 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 Neighbor list builds = 230 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 : 1896673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896673 -1961.2775 -1961.2775 -3597.806 926.3479 -107.78831 -11611.978 -1961.2775 0 1896700 -1961.3121 -1961.3121 -952.70465 -1780.7415 -1359.0641 281.69173 -1961.3121 0 1896800 -1961.3152 -1961.3152 -58.784803 -57.289854 100.457 -219.52156 -1961.3152 0 1896900 -1961.3152 -1961.3152 -0.90320306 -4.5155833 4.5132944 -2.7073203 -1961.3152 0 1897000 -1961.3152 -1961.3152 0.4954979 1.4370173 0.8559007 -0.80642428 -1961.3152 0 1897100 -1961.3152 -1961.3152 -0.44847081 0.62653607 -1.374892 -0.59705648 -1961.3152 0 1897146 -1961.3152 -1961.3152 -0.007854931 0.46268671 -0.28214811 -0.20410339 -1961.3152 0 Loop time of 1.85601 on 1 procs for 473 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 = -1961.27748828 -1961.31521779 -1961.31521779 Force two-norm initial, final = 10.5657 0.000539928 Force max component initial, final = 10.115 0.000402906 Final line search alpha, max atom move = 1 0.000402906 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 68.77 Neigh | 0.3474 | 0.3474 | 0.3474 | 0.0 | 18.72 Comm | 0.097218 | 0.097218 | 0.097218 | 0.0 | 5.24 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.04 Other | | 0.134 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 1897146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897146 -1962.027 -1962.027 -4513.2516 915.10185 -174.58322 -14280.273 -1962.027 0 1897200 -1962.0833 -1962.0833 -64.035 25.935238 159.3091 -377.34933 -1962.0833 0 1897300 -1962.0848 -1962.0848 127.46838 133.93959 148.65713 99.808413 -1962.0848 0 1897400 -1962.0848 -1962.0848 -7.5399901 -12.896236 3.8748405 -13.598574 -1962.0848 0 1897500 -1962.0848 -1962.0848 -0.75665537 -0.94957266 -0.24765065 -1.0727428 -1962.0848 0 1897600 -1962.0848 -1962.0848 0.049758316 -0.017373578 -0.20935795 0.37600648 -1962.0848 0 1897700 -1962.0848 -1962.0848 -0.082413224 -0.10208444 -0.23343942 0.088284191 -1962.0848 0 1897800 -1962.0848 -1962.0848 -0.40390945 -0.37108032 -0.41110705 -0.42954098 -1962.0848 0 1897900 -1962.0848 -1962.0848 0.0492025 0.045813111 0.040143562 0.061650826 -1962.0848 0 1898000 -1962.0848 -1962.0848 4.0688988e-05 0.00033295839 -0.00018952638 -2.1365048e-05 -1962.0848 0 1898100 -1962.0848 -1962.0848 1.5937399e-08 1.4259385e-06 1.9759651e-06 -3.3540914e-06 -1962.0848 0 1898135 -1962.0848 -1962.0848 4.5050895e-07 7.9823663e-07 1.0856219e-07 4.4472804e-07 -1962.0848 0 Loop time of 3.56435 on 1 procs for 989 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 = -1962.02700444 -1962.08481995 -1962.08481995 Force two-norm initial, final = 12.9778 8.58588e-10 Force max component initial, final = 12.4356 6.94835e-10 Final line search alpha, max atom move = 1 6.94835e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5536 | 2.5536 | 2.5536 | 0.0 | 71.64 Neigh | 0.38518 | 0.38518 | 0.38518 | 0.0 | 10.81 Comm | 0.23149 | 0.23149 | 0.23149 | 0.0 | 6.49 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.01 Modify | 0.001874 | 0.001874 | 0.001874 | 0.0 | 0.05 Other | | 0.3917 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1898135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898135 -1962.9377 -1962.9377 -5373.7641 915.90364 -221.77721 -16815.419 -1962.9377 0 1898200 -1963.0171 -1963.0171 -208.03021 -181.07469 -29.395451 -413.6205 -1963.0171 0 1898300 -1963.0195 -1963.0195 64.212803 316.52555 -483.82512 359.93798 -1963.0195 0 1898400 -1963.0196 -1963.0196 9.8925504 3.4260204 -22.552577 48.804208 -1963.0196 0 1898500 -1963.0196 -1963.0196 -1.1795109 -0.75967768 -1.6496545 -1.1292005 -1963.0196 0 1898600 -1963.0196 -1963.0196 0.64942463 0.45283228 0.31007077 1.1853708 -1963.0196 0 1898700 -1963.0196 -1963.0196 -0.10279051 -0.27000276 -0.1480642 0.10969545 -1963.0196 0 1898800 -1963.0196 -1963.0196 -0.062303333 -0.13237883 -0.19629305 0.14176187 -1963.0196 0 1898900 -1963.0196 -1963.0196 0.0057087196 0.099372104 0.070314209 -0.15256015 -1963.0196 0 1899000 -1963.0196 -1963.0196 -0.0073864623 0.011297363 -0.024528101 -0.008928649 -1963.0196 0 1899100 -1963.0196 -1963.0196 0.0054657912 0.01142692 0.0078528172 -0.0028823633 -1963.0196 0 1899200 -1963.0196 -1963.0196 7.9660151e-07 -3.2711489e-05 -3.0468901e-05 6.5570194e-05 -1963.0196 0 1899300 -1963.0196 -1963.0196 1.0587923e-07 -6.7398106e-07 1.2167872e-06 -2.2516841e-07 -1963.0196 0 1899345 -1963.0196 -1963.0196 2.4779736e-07 7.1350063e-07 -3.8044051e-07 4.1033197e-07 -1963.0196 0 Loop time of 4.267 on 1 procs for 1210 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 = -1962.93767061 -1963.01956781 -1963.01956781 Force two-norm initial, final = 15.2779 7.9084e-10 Force max component initial, final = 14.6377 6.20792e-10 Final line search alpha, max atom move = 1 6.20792e-10 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.065 | 3.065 | 3.065 | 0.0 | 71.83 Neigh | 0.47528 | 0.47528 | 0.47528 | 0.0 | 11.14 Comm | 0.25068 | 0.25068 | 0.25068 | 0.0 | 5.87 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.01 Modify | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 0.05 Other | | 0.4735 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1899345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899345 -1964.0155 -1964.0155 -6165.1185 793.92656 -113.26477 -19176.017 -1964.0155 0 1899400 -1964.1194 -1964.1194 -39.093278 -605.4116 -269.30945 757.44122 -1964.1194 0 1899500 -1964.1246 -1964.1246 -19.05906 -156.33713 -7.9526075 107.11256 -1964.1246 0 1899600 -1964.1247 -1964.1247 5.7775066 14.509661 -5.2874629 8.1103214 -1964.1247 0 1899700 -1964.1247 -1964.1247 -1.8752287 -1.8405236 -0.78246336 -3.0026992 -1964.1247 0 1899800 -1964.1247 -1964.1247 0.48630921 -0.44386804 0.99772203 0.90507364 -1964.1247 0 1899900 -1964.1247 -1964.1247 -0.050017475 -0.039984556 -0.051670879 -0.05839699 -1964.1247 0 1900000 -1964.1247 -1964.1247 -0.0018835825 -0.00091609856 -0.0030118595 -0.0017227894 -1964.1247 0 1900100 -1964.1247 -1964.1247 -7.2615025e-05 4.59031e-05 7.9655857e-05 -0.00034340403 -1964.1247 0 1900200 -1964.1247 -1964.1247 1.8392316e-08 3.5574561e-08 6.3466029e-08 -4.3863642e-08 -1964.1247 0 1900236 -1964.1247 -1964.1247 7.3056967e-08 6.9685638e-08 -2.9267387e-08 1.7875265e-07 -1964.1247 0 Loop time of 3.40777 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 = -1964.01549913 -1964.12468439 -1964.12468439 Force two-norm initial, final = 17.4208 1.79138e-10 Force max component initial, final = 16.6852 1.55536e-10 Final line search alpha, max atom move = 1 1.55536e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4782 | 2.4782 | 2.4782 | 0.0 | 72.72 Neigh | 0.50373 | 0.50373 | 0.50373 | 0.0 | 14.78 Comm | 0.14035 | 0.14035 | 0.14035 | 0.0 | 4.12 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.01 Modify | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.05 Other | | 0.2833 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 226 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 : 1900236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900236 -1965.2616 -1965.2616 -7002.7677 499.77179 -2.8657475 -21505.209 -1965.2616 0 1900300 -1965.3967 -1965.3967 283.40078 158.76107 -18.113157 709.55443 -1965.3967 0 1900400 -1965.4004 -1965.4004 -49.14376 -126.79085 122.35033 -142.99076 -1965.4004 0 1900500 -1965.4005 -1965.4005 -24.092961 -29.829984 -33.457653 -8.9912481 -1965.4005 0 1900600 -1965.4005 -1965.4005 1.1877712 3.9331472 -0.43649724 0.066663606 -1965.4005 0 1900700 -1965.4005 -1965.4005 -0.70188755 0.69156848 -0.80168748 -1.9955436 -1965.4005 0 1900800 -1965.4005 -1965.4005 0.0055919923 -0.017265243 0.005452767 0.028588453 -1965.4005 0 1900900 -1965.4005 -1965.4005 3.9589646e-05 -2.3002476e-07 -6.0567524e-06 0.00012505572 -1965.4005 0 1901000 -1965.4005 -1965.4005 -1.8630746e-07 -3.790558e-07 -8.6400319e-07 6.8413661e-07 -1965.4005 0 1901027 -1965.4005 -1965.4005 5.3751316e-08 -6.5807411e-10 1.9839257e-07 -3.6480548e-08 -1965.4005 0 Loop time of 3.06305 on 1 procs for 791 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 = -1965.2616268 -1965.40050806 -1965.40050806 Force two-norm initial, final = 19.5233 3.18791e-10 Force max component initial, final = 18.7025 1.72451e-10 Final line search alpha, max atom move = 1 1.72451e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0491 | 2.0491 | 2.0491 | 0.0 | 66.90 Neigh | 0.52664 | 0.52664 | 0.52664 | 0.0 | 17.19 Comm | 0.17635 | 0.17635 | 0.17635 | 0.0 | 5.76 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.01 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.05 Other | | 0.3091 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 238 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 : 1901027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901027 -1966.6646 -1966.6646 -7621.7552 58.565125 116.53049 -23040.361 -1966.6646 0 1901100 -1966.8263 -1966.8263 -768.36489 -656.34428 -355.54761 -1293.2028 -1966.8263 0 1901200 -1966.83 -1966.83 7.736577 195.14634 -161.35611 -10.580507 -1966.83 0 1901300 -1966.83 -1966.83 -36.319714 -5.9194956 -37.783411 -65.256234 -1966.83 0 1901400 -1966.83 -1966.83 -0.091044246 -2.0531394 2.0145963 -0.23458969 -1966.83 0 1901500 -1966.83 -1966.83 0.70088734 2.0320351 0.80355164 -0.73292469 -1966.83 0 1901600 -1966.83 -1966.83 0.10335544 -0.26364169 0.79454128 -0.22083326 -1966.83 0 1901700 -1966.83 -1966.83 0.0028472759 0.0073863699 0.006506798 -0.0053513402 -1966.83 0 1901800 -1966.83 -1966.83 4.3833405e-07 -9.8136602e-07 -1.1191375e-07 2.4082819e-06 -1966.83 0 1901900 -1966.83 -1966.83 1.8132488e-07 7.5248132e-08 2.9302571e-07 1.757008e-07 -1966.83 0 1901929 -1966.83 -1966.83 -1.3284268e-07 -1.3292738e-07 -1.5239669e-07 -1.1320397e-07 -1966.83 0 Loop time of 3.38162 on 1 procs for 902 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 = -1966.66460239 -1966.83003568 -1966.83003568 Force two-norm initial, final = 20.9399 3.26929e-10 Force max component initial, final = 20.0264 1.32391e-10 Final line search alpha, max atom move = 1 1.32391e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4562 | 2.4562 | 2.4562 | 0.0 | 72.63 Neigh | 0.48463 | 0.48463 | 0.48463 | 0.0 | 14.33 Comm | 0.13406 | 0.13406 | 0.13406 | 0.0 | 3.96 Output | 0.016981 | 0.016981 | 0.016981 | 0.0 | 0.50 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.05 Other | | 0.2882 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 234 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 : 1901929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901929 -1968.1877 -1968.1877 -8112.2834 -617.01836 414.45458 -24134.287 -1968.1877 0 1902000 -1968.3691 -1968.3691 -1062.3226 -485.561 -699.18795 -2002.2189 -1968.3691 0 1902100 -1968.3718 -1968.3718 -311.792 -489.32603 -187.2293 -258.82068 -1968.3718 0 1902200 -1968.3718 -1968.3718 5.8137198 -8.3485013 21.043676 4.7459845 -1968.3718 0 1902300 -1968.3718 -1968.3718 6.116536 9.1490611 9.2597919 -0.059244954 -1968.3718 0 1902400 -1968.3718 -1968.3718 -3.9275583 -0.57828806 -10.179252 -1.025135 -1968.3718 0 1902500 -1968.3718 -1968.3718 0.39416764 0.33588263 0.36518864 0.48143165 -1968.3718 0 1902600 -1968.3718 -1968.3718 0.45714582 -0.90568865 0.98135168 1.2957744 -1968.3718 0 1902700 -1968.3718 -1968.3718 -0.001123634 -0.0005829904 -0.0010461508 -0.001741761 -1968.3718 0 1902796 -1968.3718 -1968.3718 -7.5419564e-05 -5.5403396e-05 -7.5237176e-05 -9.561812e-05 -1968.3718 0 Loop time of 3.4183 on 1 procs for 867 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 = -1968.18766625 -1968.37183685 -1968.37183685 Force two-norm initial, final = 21.9504 1.56962e-07 Force max component initial, final = 20.9647 8.30661e-08 Final line search alpha, max atom move = 1 8.30661e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2425 | 2.2425 | 2.2425 | 0.0 | 65.60 Neigh | 0.66058 | 0.66058 | 0.66058 | 0.0 | 19.32 Comm | 0.17068 | 0.17068 | 0.17068 | 0.0 | 4.99 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.05 Other | | 0.3427 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 296 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902796 -1969.7576 -1969.7576 -8118.0551 -1571.8472 900.74554 -23683.064 -1969.7576 0 1902800 -1969.8684 -1969.8684 5822.3447 14241.795 11333.087 -8107.8476 -1969.8684 0 1902900 -1969.9402 -1969.9402 -148.12738 327.97863 -365.00151 -407.35926 -1969.9402 0 1903000 -1969.9405 -1969.9405 -29.620711 -124.20072 46.636675 -11.298087 -1969.9405 0 1903100 -1969.9405 -1969.9405 -48.237673 -31.630222 -49.112124 -63.970672 -1969.9405 0 1903200 -1969.9405 -1969.9405 30.902313 158.68535 -7.0210251 -58.957388 -1969.9405 0 1903300 -1969.9405 -1969.9405 2.9314377 -0.044618193 -4.2554517 13.094383 -1969.9405 0 1903400 -1969.9405 -1969.9405 -0.23544229 -0.16130698 0.28096489 -0.82598476 -1969.9405 0 1903500 -1969.9405 -1969.9405 -0.00014347732 -0.0048152867 0.0066314451 -0.0022465904 -1969.9405 0 1903600 -1969.9405 -1969.9405 1.2684159e-07 3.9778325e-07 2.5760187e-06 -2.5932771e-06 -1969.9405 0 1903700 -1969.9405 -1969.9405 -2.8251715e-07 -3.8050014e-07 -3.2178079e-07 -1.4527052e-07 -1969.9405 0 1903800 -1969.9405 -1969.9405 -4.4663702e-08 2.0783676e-08 -3.8666919e-08 -1.1610786e-07 -1969.9405 0 1903820 -1969.9405 -1969.9405 -8.1724061e-08 -9.8839849e-08 -3.3995685e-08 -1.1233665e-07 -1969.9405 0 Loop time of 3.90208 on 1 procs for 1024 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 = -1969.75758763 -1969.94053823 -1969.94053823 Force two-norm initial, final = 21.6221 1.4627e-10 Force max component initial, final = 20.5602 9.75326e-11 Final line search alpha, max atom move = 1 9.75326e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6745 | 2.6745 | 2.6745 | 0.0 | 68.54 Neigh | 0.65315 | 0.65315 | 0.65315 | 0.0 | 16.74 Comm | 0.23353 | 0.23353 | 0.23353 | 0.0 | 5.98 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.01 Modify | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.05 Other | | 0.3386 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 266 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 : 1903820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903820 -1971.2438 -1971.2438 -7657.175 -2687.2688 1513.6691 -21797.925 -1971.2438 0 1903900 -1971.3956 -1971.3956 483.77773 1275.7988 327.07439 -151.54003 -1971.3956 0 1904000 -1971.3981 -1971.3981 -391.4867 -227.12749 -575.04868 -372.28392 -1971.3981 0 1904100 -1971.3982 -1971.3982 1.9066089 17.165426 5.9032186 -17.348819 -1971.3982 0 1904200 -1971.3982 -1971.3982 -0.16066002 -0.065934586 -0.3651407 -0.050904783 -1971.3982 0 1904300 -1971.3982 -1971.3982 0.093305186 1.1393473 -0.66585466 -0.19357708 -1971.3982 0 1904314 -1971.3982 -1971.3982 0.028602792 0.0034815131 0.087988093 -0.0056612292 -1971.3982 0 Loop time of 1.97053 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 = -1971.24375001 -1971.3982393 -1971.3982393 Force two-norm initial, final = 20.0316 0.000131591 Force max component initial, final = 18.9126 7.62993e-05 Final line search alpha, max atom move = 1 7.62993e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 65.73 Neigh | 0.38724 | 0.38724 | 0.38724 | 0.0 | 19.65 Comm | 0.096261 | 0.096261 | 0.096261 | 0.0 | 4.89 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.05 Other | | 0.1907 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 Neighbor list builds = 176 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 : 1904314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904314 -1972.465 -1972.465 -6158.7838 -3831.9413 2543.9132 -17188.323 -1972.465 0 1904400 -1972.5599 -1972.5599 -68.130409 -165.60578 8.0690108 -46.854453 -1972.5599 0 1904500 -1972.5616 -1972.5616 -70.484493 -7.7552982 -17.7347 -185.96348 -1972.5616 0 1904600 -1972.5616 -1972.5616 -1.087331 -9.5620797 -4.362652 10.662739 -1972.5616 0 1904700 -1972.5616 -1972.5616 11.433797 23.694129 -10.297976 20.905239 -1972.5616 0 1904800 -1972.5616 -1972.5616 -0.062730139 0.038693748 -0.19339554 -0.033488629 -1972.5616 0 1904900 -1972.5616 -1972.5616 0.089675788 0.13695415 0.080521249 0.051551966 -1972.5616 0 1905000 -1972.5616 -1972.5616 0.054762883 0.093125271 0.035105345 0.036058034 -1972.5616 0 1905100 -1972.5616 -1972.5616 -0.016601629 -0.011951219 -0.0092253149 -0.028628354 -1972.5616 0 1905200 -1972.5616 -1972.5616 -0.015316562 -0.0041478553 0.0051913472 -0.046993178 -1972.5616 0 1905300 -1972.5616 -1972.5616 -0.015796231 -0.038251553 -0.0067615462 -0.0023755944 -1972.5616 0 1905400 -1972.5616 -1972.5616 0.009546946 0.003846027 -0.023550674 0.048345485 -1972.5616 0 1905500 -1972.5616 -1972.5616 0.0015230137 -0.0067790908 -0.0027719956 0.014120128 -1972.5616 0 1905600 -1972.5616 -1972.5616 -0.001247127 -0.0030950784 -0.0021046927 0.00145839 -1972.5616 0 1905700 -1972.5616 -1972.5616 -0.0034621472 -0.0021723024 -0.0051604105 -0.0030537286 -1972.5616 0 1905800 -1972.5616 -1972.5616 4.4683481e-06 1.2716665e-05 1.5598583e-05 -1.4910204e-05 -1972.5616 0 1905862 -1972.5616 -1972.5616 1.13716e-08 1.1046934e-08 2.8940469e-09 2.017382e-08 -1972.5616 0 Loop time of 5.30787 on 1 procs for 1548 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 = -1972.46499388 -1972.56161047 -1972.56161047 Force two-norm initial, final = 16.1788 5.31026e-11 Force max component initial, final = 14.9054 1.74961e-11 Final line search alpha, max atom move = 1 1.74961e-11 Iterations, force evaluations = 1548 3096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0643 | 4.0643 | 4.0643 | 0.0 | 76.57 Neigh | 0.47549 | 0.47549 | 0.47549 | 0.0 | 8.96 Comm | 0.20014 | 0.20014 | 0.20014 | 0.0 | 3.77 Output | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.01 Modify | 0.0027514 | 0.0027514 | 0.0027514 | 0.0 | 0.05 Other | | 0.5645 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 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 : 1905862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905862 -1973.2257 -1973.2257 -3981.683 -4976.9572 3722.2946 -10690.386 -1973.2257 0 1905900 -1973.2588 -1973.2588 842.99237 2288.9783 192.03205 47.966815 -1973.2588 0 1906000 -1973.2614 -1973.2614 21.590764 0.74008293 53.103381 10.928828 -1973.2614 0 1906100 -1973.2615 -1973.2615 -24.737316 -49.519569 9.1661692 -33.858547 -1973.2615 0 1906200 -1973.2615 -1973.2615 2.5446942 5.2087715 2.4413405 -0.016029357 -1973.2615 0 1906300 -1973.2615 -1973.2615 -1.4632446 -2.3479731 -3.8825401 1.8407795 -1973.2615 0 1906389 -1973.2615 -1973.2615 -0.15876693 0.10745979 -0.72734433 0.14358373 -1973.2615 0 Loop time of 2.27812 on 1 procs for 527 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 = -1973.22573266 -1973.261459 -1973.261459 Force two-norm initial, final = 11.1291 0.000652622 Force max component initial, final = 9.26684 0.000630224 Final line search alpha, max atom move = 1 0.000630224 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 65.90 Neigh | 0.41878 | 0.41878 | 0.41878 | 0.0 | 18.38 Comm | 0.11696 | 0.11696 | 0.11696 | 0.0 | 5.13 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.04 Other | | 0.2399 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60306 ave 60306 max 60306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60306 Ave neighs/atom = 519.879 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 : 1906389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906389 -1973.4252 -1973.4252 -913.78559 -5396.7293 5018.8615 -2363.489 -1973.4252 0 1906400 -1973.4276 -1973.4276 406.85813 -501.21497 199.49088 1522.2985 -1973.4276 0 1906500 -1973.428 -1973.428 38.982275 140.90127 -80.400835 56.446394 -1973.428 0 1906600 -1973.428 -1973.428 -5.475278 -4.0601452 -4.2326368 -8.1330521 -1973.428 0 1906700 -1973.428 -1973.428 0.44783804 0.76349564 0.10202421 0.47799427 -1973.428 0 1906800 -1973.428 -1973.428 0.26495102 0.12203734 0.18709557 0.48572015 -1973.428 0 1906900 -1973.428 -1973.428 -0.005844275 -0.00072561831 0.00029920389 -0.017106411 -1973.428 0 1907000 -1973.428 -1973.428 -0.0012682452 -0.0005058588 -0.001016126 -0.0022827508 -1973.428 0 1907100 -1973.428 -1973.428 0.0040429106 0.0038274585 0.0042949734 0.0040063 -1973.428 0 1907200 -1973.428 -1973.428 6.2315626e-07 9.1240311e-07 4.8237469e-07 4.7469097e-07 -1973.428 0 1907272 -1973.428 -1973.428 -8.3248133e-08 -2.1747458e-07 8.4948345e-08 -1.1721816e-07 -1973.428 0 Loop time of 2.87224 on 1 procs for 883 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 = -1973.42524972 -1973.42801454 -1973.42801454 Force two-norm initial, final = 6.74392 2.39699e-10 Force max component initial, final = 4.67698 1.885e-10 Final line search alpha, max atom move = 1 1.885e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1713 | 2.1713 | 2.1713 | 0.0 | 75.60 Neigh | 0.20389 | 0.20389 | 0.20389 | 0.0 | 7.10 Comm | 0.1236 | 0.1236 | 0.1236 | 0.0 | 4.30 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.01 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.05 Other | | 0.3715 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 106 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907272 -1973.1225 -1973.1225 1748.537 -5330.6507 5658.2814 4917.9803 -1973.1225 0 1907300 -1973.1299 -1973.1299 -30.40733 -96.633536 -93.736611 99.148158 -1973.1299 0 1907400 -1973.1306 -1973.1306 -34.869676 2.2730557 -159.7675 52.885419 -1973.1306 0 1907500 -1973.1306 -1973.1306 16.595661 10.265857 2.5411419 36.979983 -1973.1306 0 1907600 -1973.1306 -1973.1306 -1.4282549 -0.78109996 -2.1002284 -1.4034362 -1973.1306 0 1907700 -1973.1306 -1973.1306 -0.29869736 -0.67532574 -0.23656669 0.015800354 -1973.1306 0 1907717 -1973.1306 -1973.1306 -0.31811025 0.0081818413 -0.15607796 -0.80643462 -1973.1306 0 Loop time of 1.77217 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 = -1973.12253104 -1973.13060745 -1973.13060745 Force two-norm initial, final = 8.09431 0.000726401 Force max component initial, final = 4.90338 0.00069882 Final line search alpha, max atom move = 1 0.00069882 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.267 | 1.267 | 1.267 | 0.0 | 71.49 Neigh | 0.30377 | 0.30377 | 0.30377 | 0.0 | 17.14 Comm | 0.056675 | 0.056675 | 0.056675 | 0.0 | 3.20 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.04 Other | | 0.1438 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60346 ave 60346 max 60346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60346 Ave neighs/atom = 520.224 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 : 1907717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907717 -1973.6544 -1973.6544 -3188.0507 -632.0791 -544.74015 -8387.3328 -1973.6544 0 1907800 -1973.6756 -1973.6756 -43.71782 -15.755926 -136.53768 21.140144 -1973.6756 0 1907900 -1973.6759 -1973.6759 -12.932065 12.44499 -17.282212 -33.958974 -1973.6759 0 1908000 -1973.6759 -1973.6759 2.026006 1.6557234 1.0537487 3.3685458 -1973.6759 0 1908100 -1973.6759 -1973.6759 -4.1816177 -6.0225395 -4.0223544 -2.4999592 -1973.6759 0 1908131 -1973.6759 -1973.6759 -0.25213381 0.13954899 -0.23243818 -0.66351223 -1973.6759 0 Loop time of 1.71077 on 1 procs for 414 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 = -1973.65443469 -1973.67593917 -1973.67593917 Force two-norm initial, final = 7.67481 0.000729195 Force max component initial, final = 7.26903 0.000575073 Final line search alpha, max atom move = 1 0.000575073 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0976 | 1.0976 | 1.0976 | 0.0 | 64.16 Neigh | 0.42503 | 0.42503 | 0.42503 | 0.0 | 24.84 Comm | 0.066588 | 0.066588 | 0.066588 | 0.0 | 3.89 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.04 Other | | 0.1207 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60314 ave 60314 max 60314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60314 Ave neighs/atom = 519.948 Neighbor list builds = 174 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 : 1908131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908131 -1973.1352 -1973.1352 3202.157 -5224.0847 6304.4939 8526.0618 -1973.1352 0 1908200 -1973.156 -1973.156 316.9732 712.70234 272.95793 -34.740677 -1973.156 0 1908300 -1973.1567 -1973.1567 10.751742 18.159871 10.765221 3.3301343 -1973.1567 0 1908400 -1973.1567 -1973.1567 -11.094178 -23.788383 -4.1457664 -5.3483828 -1973.1567 0 1908500 -1973.1567 -1973.1567 1.8916851 2.4203263 1.8780928 1.3766361 -1973.1567 0 1908600 -1973.1567 -1973.1567 -0.066644199 -0.62178403 0.054397967 0.36745347 -1973.1567 0 1908660 -1973.1567 -1973.1567 -0.036040716 0.13603855 -0.05110177 -0.19305893 -1973.1567 0 Loop time of 2.05666 on 1 procs for 529 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 = -1973.13515699 -1973.15670531 -1973.15670531 Force two-norm initial, final = 10.5265 0.000214181 Force max component initial, final = 7.3879 0.000167279 Final line search alpha, max atom move = 1 0.000167279 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4187 | 1.4187 | 1.4187 | 0.0 | 68.98 Neigh | 0.3618 | 0.3618 | 0.3618 | 0.0 | 17.59 Comm | 0.076648 | 0.076648 | 0.076648 | 0.0 | 3.73 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.05 Other | | 0.1983 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60346 ave 60346 max 60346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60346 Ave neighs/atom = 520.224 Neighbor list builds = 158 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 : 1908660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908660 -1972.4339 -1972.4339 4220.9894 -4455.1965 5757.5591 11360.605 -1972.4339 0 1908700 -1972.4684 -1972.4684 -51.187189 240.77572 -150.70739 -243.62989 -1972.4684 0 1908800 -1972.4704 -1972.4704 66.797956 16.616105 132.15986 51.617909 -1972.4704 0 1908900 -1972.4704 -1972.4704 5.8313922 -2.3277637 3.8130004 16.00894 -1972.4704 0 1909000 -1972.4704 -1972.4704 -0.89983913 0.78152525 -2.0782401 -1.4028025 -1972.4704 0 1909100 -1972.4704 -1972.4704 0.038108234 0.07620272 -0.011603803 0.049725785 -1972.4704 0 1909171 -1972.4704 -1972.4704 -0.0042060718 -0.0092470513 0.010076025 -0.013447189 -1972.4704 0 Loop time of 2.2562 on 1 procs for 511 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 = -1972.43386985 -1972.4704237 -1972.4704237 Force two-norm initial, final = 12.1335 3.16964e-05 Force max component initial, final = 9.84577 1.16534e-05 Final line search alpha, max atom move = 1 1.16534e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4824 | 1.4824 | 1.4824 | 0.0 | 65.70 Neigh | 0.39726 | 0.39726 | 0.39726 | 0.0 | 17.61 Comm | 0.068959 | 0.068959 | 0.068959 | 0.0 | 3.06 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.04 Other | | 0.3066 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 159 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 : 1909171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909171 -1971.7196 -1971.7196 4427.4441 -3725.7101 5070.5492 11937.493 -1971.7196 0 1909200 -1971.7555 -1971.7555 168.6802 248.41651 24.559778 233.06431 -1971.7555 0 1909300 -1971.7587 -1971.7587 -16.340352 -25.428344 12.645683 -36.238395 -1971.7587 0 1909400 -1971.7587 -1971.7587 -8.6398879 -7.002017 -11.711627 -7.2060202 -1971.7587 0 1909500 -1971.7587 -1971.7587 1.6838095 1.1653415 2.5656752 1.3204117 -1971.7587 0 1909600 -1971.7587 -1971.7587 -0.12574097 0.3423922 -0.37538809 -0.344227 -1971.7587 0 1909700 -1971.7587 -1971.7587 0.01330634 0.014164256 0.037402957 -0.011648192 -1971.7587 0 1909800 -1971.7587 -1971.7587 0.0058174363 -0.019105101 0.016014149 0.02054326 -1971.7587 0 1909900 -1971.7587 -1971.7587 -0.00094573768 -0.0083271304 -0.008559305 0.014049222 -1971.7587 0 1910000 -1971.7587 -1971.7587 0.00022596118 -0.00078792345 0.0017757375 -0.00030993056 -1971.7587 0 1910100 -1971.7587 -1971.7587 -8.7414027e-05 -0.00011714165 -7.3664814e-05 -7.1435622e-05 -1971.7587 0 1910200 -1971.7587 -1971.7587 8.2834367e-07 -4.5370503e-06 5.312038e-06 1.7100433e-06 -1971.7587 0 1910273 -1971.7587 -1971.7587 5.9769591e-07 3.996887e-07 9.3419363e-07 4.5920542e-07 -1971.7587 0 Loop time of 4.19079 on 1 procs for 1102 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 = -1971.71961265 -1971.75872404 -1971.75872404 Force two-norm initial, final = 12.1738 1.01627e-09 Force max component initial, final = 10.3481 8.09941e-10 Final line search alpha, max atom move = 1 8.09941e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1825 | 3.1825 | 3.1825 | 0.0 | 75.94 Neigh | 0.36812 | 0.36812 | 0.36812 | 0.0 | 8.78 Comm | 0.17538 | 0.17538 | 0.17538 | 0.0 | 4.18 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.01 Modify | 0.01758 | 0.01758 | 0.01758 | 0.0 | 0.42 Other | | 0.4468 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 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 : 1910273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910273 -1971.0822 -1971.0822 4036.4508 -2901.9968 4213.4208 10797.928 -1971.0822 0 1910300 -1971.1116 -1971.1116 925.83853 2362.085 -518.32812 933.75875 -1971.1116 0 1910400 -1971.1142 -1971.1142 -35.515615 17.484341 -79.861968 -44.169219 -1971.1142 0 1910500 -1971.1143 -1971.1143 6.5134305 1.2406238 11.915515 6.3841528 -1971.1143 0 1910600 -1971.1143 -1971.1143 0.12929304 0.65179247 -0.50978306 0.24586971 -1971.1143 0 1910700 -1971.1143 -1971.1143 -2.0509509 -0.31407551 -3.2348233 -2.6039539 -1971.1143 0 1910800 -1971.1143 -1971.1143 0.54182722 0.31763577 0.90101748 0.4068284 -1971.1143 0 1910900 -1971.1143 -1971.1143 0.054885331 0.023260431 0.058954544 0.082441018 -1971.1143 0 1910951 -1971.1143 -1971.1143 0.21985013 0.32428503 0.25159435 0.083671009 -1971.1143 0 Loop time of 2.82088 on 1 procs for 678 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 = -1971.0822475 -1971.11431228 -1971.11431228 Force two-norm initial, final = 10.7992 0.000366809 Force max component initial, final = 9.3626 0.000281271 Final line search alpha, max atom move = 1 0.000281271 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0761 | 2.0761 | 2.0761 | 0.0 | 73.60 Neigh | 0.36722 | 0.36722 | 0.36722 | 0.0 | 13.02 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 3.84 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.04 Other | | 0.2679 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 170 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 : 1910951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910951 -1970.5716 -1970.5716 3193.7211 -2197.5178 3105.9945 8672.6865 -1970.5716 0 1911000 -1970.5917 -1970.5917 148.38451 315.62621 33.808274 95.719036 -1970.5917 0 1911100 -1970.5925 -1970.5925 -10.3879 -14.908632 -7.8677961 -8.3872706 -1970.5925 0 1911200 -1970.5925 -1970.5925 1.0052064 -13.868337 20.685233 -3.8012767 -1970.5925 0 1911300 -1970.5925 -1970.5925 3.2097153 1.5624706 5.7978517 2.2688237 -1970.5925 0 1911400 -1970.5925 -1970.5925 -0.10173395 -0.063493009 -0.19192626 -0.049782579 -1970.5925 0 1911500 -1970.5925 -1970.5925 -0.093566055 -0.1613597 -0.14471586 0.025377398 -1970.5925 0 1911600 -1970.5925 -1970.5925 -0.015450595 -0.021152106 -0.0081444832 -0.017055194 -1970.5925 0 1911700 -1970.5925 -1970.5925 0.0017760269 0.0051139347 -0.0037229969 0.0039371431 -1970.5925 0 1911800 -1970.5925 -1970.5925 1.7226887e-07 -4.6491897e-08 2.4457694e-07 3.1872157e-07 -1970.5925 0 1911876 -1970.5925 -1970.5925 -6.031302e-09 3.7325528e-09 -1.3184674e-08 -8.6417846e-09 -1970.5925 0 Loop time of 3.94862 on 1 procs for 925 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 = -1970.57159562 -1970.5925183 -1970.5925183 Force two-norm initial, final = 8.57163 2.82922e-11 Force max component initial, final = 7.52158 1.14364e-11 Final line search alpha, max atom move = 1 1.14364e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9132 | 2.9132 | 2.9132 | 0.0 | 73.78 Neigh | 0.42434 | 0.42434 | 0.42434 | 0.0 | 10.75 Comm | 0.17469 | 0.17469 | 0.17469 | 0.0 | 4.42 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.012338 | 0.012338 | 0.012338 | 0.0 | 0.31 Other | | 0.4237 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1911876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911876 -1970.2128 -1970.2128 2252.4928 -1434.8245 2052.1907 6140.1122 -1970.2128 0 1911900 -1970.2222 -1970.2222 232.84731 222.01895 316.60857 159.9144 -1970.2222 0 1912000 -1970.2233 -1970.2233 6.6301311 0.66869545 -7.110018 26.331716 -1970.2233 0 1912100 -1970.2233 -1970.2233 -2.0697238 4.3045801 -6.7552289 -3.7585225 -1970.2233 0 1912200 -1970.2233 -1970.2233 4.6905276 7.0383591 0.042101998 6.9911218 -1970.2233 0 1912300 -1970.2233 -1970.2233 0.033003395 -0.62066511 -0.1890267 0.90870199 -1970.2233 0 1912400 -1970.2233 -1970.2233 -0.016538307 -0.011137335 -0.027765278 -0.010712309 -1970.2233 0 1912500 -1970.2233 -1970.2233 0.00011905418 0.0051704347 -0.01246378 0.0076505081 -1970.2233 0 1912600 -1970.2233 -1970.2233 7.3118716e-06 2.8997649e-05 1.1954882e-05 -1.9016916e-05 -1970.2233 0 1912700 -1970.2233 -1970.2233 -2.6932853e-07 1.1903504e-06 -5.6221247e-07 -1.4361236e-06 -1970.2233 0 1912800 -1970.2233 -1970.2233 -3.1301813e-08 -4.994452e-08 1.2095676e-07 -1.6491769e-07 -1970.2233 0 1912816 -1970.2233 -1970.2233 1.1891573e-07 6.5247759e-08 1.8916027e-07 1.0233917e-07 -1970.2233 0 Loop time of 3.5543 on 1 procs for 940 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.2127811 -1970.22330125 -1970.22330125 Force two-norm initial, final = 6.00449 2.00379e-10 Force max component initial, final = 5.32614 1.64103e-10 Final line search alpha, max atom move = 1 1.64103e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.65 | 2.65 | 2.65 | 0.0 | 74.56 Neigh | 0.39635 | 0.39635 | 0.39635 | 0.0 | 11.15 Comm | 0.11866 | 0.11866 | 0.11866 | 0.0 | 3.34 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.04 Other | | 0.3874 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60061 ave 60061 max 60061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60061 Ave neighs/atom = 517.767 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 : 1912816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912816 -1970.0195 -1970.0195 1277.6629 -780.65183 1192.0728 3421.5676 -1970.0195 0 1912900 -1970.0227 -1970.0227 24.531604 -4.4099391 64.244443 13.760309 -1970.0227 0 1913000 -1970.0227 -1970.0227 5.1305568 18.794982 1.7698527 -5.1731637 -1970.0227 0 1913100 -1970.0227 -1970.0227 -1.791991 0.31713925 -5.640486 -0.052626179 -1970.0227 0 1913200 -1970.0227 -1970.0227 -0.61365186 -0.49412905 -1.0894481 -0.25737843 -1970.0227 0 1913300 -1970.0227 -1970.0227 0.017782317 0.053268137 -0.027809503 0.027888318 -1970.0227 0 1913400 -1970.0227 -1970.0227 0.0039807856 0.0011529386 0.0075842253 0.0032051928 -1970.0227 0 1913500 -1970.0227 -1970.0227 -0.00041614577 -0.00068041221 0.00036700841 -0.00093503352 -1970.0227 0 1913597 -1970.0227 -1970.0227 -4.609965e-08 2.4737147e-08 -1.8673693e-07 2.3700839e-08 -1970.0227 0 Loop time of 2.30452 on 1 procs for 781 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 = -1970.01952273 -1970.02273363 -1970.02273363 Force two-norm initial, final = 3.34937 1.92734e-10 Force max component initial, final = 2.96839 1.62014e-10 Final line search alpha, max atom move = 1 1.62014e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6491 | 1.6491 | 1.6491 | 0.0 | 71.56 Neigh | 0.2959 | 0.2959 | 0.2959 | 0.0 | 12.84 Comm | 0.11493 | 0.11493 | 0.11493 | 0.0 | 4.99 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.05 Other | | 0.2431 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 Neighbor list builds = 136 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 : 1913597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913597 -1969.9964 -1969.9964 170.82639 -106.63005 155.27642 463.83281 -1969.9964 0 1913600 -1969.9964 -1969.9964 192.25609 93.001614 35.714922 448.05173 -1969.9964 0 1913700 -1969.9964 -1969.9964 -12.360488 -47.530206 38.579862 -28.131122 -1969.9964 0 1913800 -1969.9964 -1969.9964 -0.042248763 -0.013381888 -0.074950503 -0.038413897 -1969.9964 0 1913815 -1969.9964 -1969.9964 0.23798786 0.31104264 0.10324596 0.29967497 -1969.9964 0 Loop time of 0.915517 on 1 procs for 218 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 = -1969.99635518 -1969.99641981 -1969.99641981 Force two-norm initial, final = 0.454636 0.000556969 Force max component initial, final = 0.40243 0.00026987 Final line search alpha, max atom move = 1 0.00026987 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61751 | 0.61751 | 0.61751 | 0.0 | 67.45 Neigh | 0.1464 | 0.1464 | 0.1464 | 0.0 | 15.99 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 3.71 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.05 Other | | 0.1171 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59981 ave 59981 max 59981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59981 Ave neighs/atom = 517.078 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 : 1913815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913815 -1970.1431 -1970.1431 -952.31778 406.75143 -815.71527 -2447.9895 -1970.1431 0 1913900 -1970.1447 -1970.1447 40.081975 91.438713 -1.0264214 29.833633 -1970.1447 0 1914000 -1970.1447 -1970.1447 0.52711002 0.23530991 1.0900756 0.25594457 -1970.1447 0 1914100 -1970.1447 -1970.1447 -1.355421 -1.3336654 -1.8807635 -0.85183409 -1970.1447 0 1914111 -1970.1447 -1970.1447 -0.51991056 -0.77306791 -0.28102379 -0.50563999 -1970.1447 0 Loop time of 1.17128 on 1 procs for 296 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 = -1970.1430774 -1970.14471813 -1970.14471813 Force two-norm initial, final = 2.35899 0.00114138 Force max component initial, final = 2.12395 0.00067069 Final line search alpha, max atom move = 1 0.00067069 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75957 | 0.75957 | 0.75957 | 0.0 | 64.85 Neigh | 0.22533 | 0.22533 | 0.22533 | 0.0 | 19.24 Comm | 0.068979 | 0.068979 | 0.068979 | 0.0 | 5.89 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.04 Other | | 0.1168 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914111 -1970.4566 -1970.4566 -1803.3294 1273.5073 -1675.4782 -5008.0173 -1970.4566 0 1914200 -1970.4639 -1970.4639 -19.203993 0.73090134 -3.1765994 -55.16628 -1970.4639 0 1914300 -1970.464 -1970.464 -1.6644237 -5.676503 -0.92077555 1.6040074 -1970.464 0 1914400 -1970.464 -1970.464 0.77443779 0.78088431 0.71482424 0.82760481 -1970.464 0 1914500 -1970.464 -1970.464 -0.13983521 -0.24287993 -0.037800183 -0.13882552 -1970.464 0 1914600 -1970.464 -1970.464 -0.050676068 0.0080978568 -0.010474254 -0.14965181 -1970.464 0 1914665 -1970.464 -1970.464 0.0077037966 -0.01909686 0.009743453 0.032464797 -1970.464 0 Loop time of 2.24657 on 1 procs for 554 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 = -1970.45663954 -1970.4640261 -1970.4640261 Force two-norm initial, final = 4.91468 3.41874e-05 Force max component initial, final = 4.34484 2.81662e-05 Final line search alpha, max atom move = 1 2.81662e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6481 | 1.6481 | 1.6481 | 0.0 | 73.36 Neigh | 0.32245 | 0.32245 | 0.32245 | 0.0 | 14.35 Comm | 0.066982 | 0.066982 | 0.066982 | 0.0 | 2.98 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.04 Other | | 0.2079 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 140 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 : 1914665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914665 -1970.9263 -1970.9263 -2738.5084 1839.3412 -2598.2034 -7456.6629 -1970.9263 0 1914700 -1970.9417 -1970.9417 -71.713967 -47.870306 -53.981847 -113.28975 -1970.9417 0 1914800 -1970.9428 -1970.9428 9.4391866 41.484026 2.9581923 -16.124658 -1970.9428 0 1914900 -1970.9428 -1970.9428 -4.8632962 15.037865 -14.240034 -15.387719 -1970.9428 0 1915000 -1970.9428 -1970.9428 -11.779072 -11.956351 -17.944116 -5.4367495 -1970.9428 0 1915100 -1970.9428 -1970.9428 0.89951843 0.5512182 3.7699604 -1.6226234 -1970.9428 0 1915200 -1970.9428 -1970.9428 0.069420133 0.17833235 0.066664923 -0.036736876 -1970.9428 0 1915300 -1970.9428 -1970.9428 0.011715485 0.021047322 0.010245306 0.0038538273 -1970.9428 0 1915400 -1970.9428 -1970.9428 0.0028960209 -0.0023737881 0.0052481839 0.0058136671 -1970.9428 0 1915500 -1970.9428 -1970.9428 0.0016617082 -0.00045132594 -0.0026432275 0.008079678 -1970.9428 0 1915600 -1970.9428 -1970.9428 3.6458184e-05 -0.0013055084 -0.00086261274 0.0022774956 -1970.9428 0 1915700 -1970.9428 -1970.9428 -0.00058721225 -0.0022274748 -0.0011529384 0.0016187765 -1970.9428 0 1915800 -1970.9428 -1970.9428 1.258591e-08 7.1564313e-08 -2.0037923e-07 1.6657265e-07 -1970.9428 0 1915900 -1970.9428 -1970.9428 5.3659228e-08 5.7404747e-08 -1.7735255e-08 1.2130819e-07 -1970.9428 0 1915901 -1970.9428 -1970.9428 -9.5255098e-09 1.8424041e-08 -6.9472673e-09 -4.0053303e-08 -1970.9428 0 Loop time of 4.05201 on 1 procs for 1236 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 = -1970.92625594 -1970.94281061 -1970.94281061 Force two-norm initial, final = 7.33184 6.01578e-11 Force max component initial, final = 6.4685 3.47464e-11 Final line search alpha, max atom move = 1 3.47464e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0391 | 3.0391 | 3.0391 | 0.0 | 75.00 Neigh | 0.39989 | 0.39989 | 0.39989 | 0.0 | 9.87 Comm | 0.18645 | 0.18645 | 0.18645 | 0.0 | 4.60 Output | 0.016399 | 0.016399 | 0.016399 | 0.0 | 0.40 Modify | 0.0021002 | 0.0021002 | 0.0021002 | 0.0 | 0.05 Other | | 0.4081 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915901 -1971.5299 -1971.5299 -3436.5387 2478.0404 -3442.3604 -9345.296 -1971.5299 0 1916000 -1971.5565 -1971.5565 41.651562 27.716462 101.43043 -4.1922052 -1971.5565 0 1916100 -1971.5567 -1971.5567 4.768767 15.867377 -7.6227357 6.0616597 -1971.5567 0 1916200 -1971.5567 -1971.5567 -3.6045028 0.39053348 -4.0900286 -7.1140133 -1971.5567 0 1916300 -1971.5567 -1971.5567 -1.8347246 1.5823107 -1.5247838 -5.5617005 -1971.5567 0 1916400 -1971.5567 -1971.5567 0.69062704 0.9424822 0.83479394 0.29460498 -1971.5567 0 1916500 -1971.5567 -1971.5567 0.0394066 0.022018902 0.038223008 0.057977889 -1971.5567 0 1916574 -1971.5567 -1971.5567 0.081199029 0.10677493 -0.0005040954 0.13732625 -1971.5567 0 Loop time of 2.70172 on 1 procs for 673 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 = -1971.52989359 -1971.55672666 -1971.55672666 Force two-norm initial, final = 9.28084 0.000169026 Force max component initial, final = 8.10547 0.000119112 Final line search alpha, max atom move = 1 0.000119112 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9562 | 1.9562 | 1.9562 | 0.0 | 72.41 Neigh | 0.33365 | 0.33365 | 0.33365 | 0.0 | 12.35 Comm | 0.15773 | 0.15773 | 0.15773 | 0.0 | 5.84 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.016727 | 0.016727 | 0.016727 | 0.0 | 0.62 Other | | 0.2371 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1916574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916574 -1972.2244 -1972.2244 -3936.2479 3143.7306 -4226.2047 -10726.27 -1972.2244 0 1916600 -1972.2561 -1972.2561 -3735.6421 -4004.1461 -3563.2417 -3639.5384 -1972.2561 0 1916700 -1972.2595 -1972.2595 -27.184591 33.060647 -38.036573 -76.577848 -1972.2595 0 1916800 -1972.2596 -1972.2596 -3.5442132 -3.1553831 -4.9379075 -2.5393488 -1972.2596 0 1916900 -1972.2597 -1972.2597 4.5571242 6.9063065 -1.0429374 7.8080037 -1972.2597 0 1917000 -1972.2597 -1972.2597 0.08543886 0.36129738 0.47081034 -0.57579113 -1972.2597 0 1917100 -1972.2597 -1972.2597 -0.21542871 -0.2777078 -0.12509155 -0.24348679 -1972.2597 0 1917200 -1972.2597 -1972.2597 -0.062315792 -0.030715735 -0.19355241 0.037320769 -1972.2597 0 1917300 -1972.2597 -1972.2597 -0.01283813 0.0053553176 -0.032174716 -0.01169499 -1972.2597 0 1917400 -1972.2597 -1972.2597 -0.0021108079 -0.0064242778 -4.9070133e-05 0.00014092421 -1972.2597 0 1917500 -1972.2597 -1972.2597 -0.0021631163 -0.0028111217 -0.00075835595 -0.0029198711 -1972.2597 0 1917600 -1972.2597 -1972.2597 -0.00043731876 -0.0004101307 -0.00075879789 -0.00014302767 -1972.2597 0 1917700 -1972.2597 -1972.2597 9.0574834e-07 5.5958489e-07 1.3851301e-06 7.7253005e-07 -1972.2597 0 1917762 -1972.2597 -1972.2597 5.5516705e-08 6.247597e-08 4.1287851e-08 6.2786295e-08 -1972.2597 0 Loop time of 4.55487 on 1 procs for 1188 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 = -1972.22442625 -1972.2596547 -1972.2596547 Force two-norm initial, final = 10.7846 2.36163e-10 Force max component initial, final = 9.30123 6.1837e-11 Final line search alpha, max atom move = 1 6.1837e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4021 | 3.4021 | 3.4021 | 0.0 | 74.69 Neigh | 0.46493 | 0.46493 | 0.46493 | 0.0 | 10.21 Comm | 0.22901 | 0.22901 | 0.22901 | 0.0 | 5.03 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.01 Modify | 0.018303 | 0.018303 | 0.018303 | 0.0 | 0.40 Other | | 0.44 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1917762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917762 -1972.9369 -1972.9369 -3970.7166 3849.9841 -4981.0829 -10781.051 -1972.9369 0 1917800 -1972.9705 -1972.9705 886.45974 1829.9421 -92.550446 921.98759 -1972.9705 0 1917900 -1972.9731 -1972.9731 16.575269 11.785214 26.413756 11.526838 -1972.9731 0 1918000 -1972.9732 -1972.9732 15.203704 48.925746 -14.931476 11.616842 -1972.9732 0 1918100 -1972.9732 -1972.9732 -0.50683379 1.022119 -0.42451733 -2.118103 -1972.9732 0 1918200 -1972.9732 -1972.9732 -0.0843332 0.36466347 -0.40076028 -0.21690279 -1972.9732 0 1918300 -1972.9732 -1972.9732 -0.042882969 -0.14378513 -0.20710949 0.22224571 -1972.9732 0 1918400 -1972.9732 -1972.9732 -0.0096676404 -0.05824727 -0.091532199 0.12077655 -1972.9732 0 1918500 -1972.9732 -1972.9732 -0.0046904467 0.01023308 0.1415927 -0.16589712 -1972.9732 0 1918538 -1972.9732 -1972.9732 -0.00077434401 0.00023982313 -0.0066844111 0.004121556 -1972.9732 0 Loop time of 3.11922 on 1 procs for 776 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 = -1972.93689901 -1972.97318316 -1972.97318316 Force two-norm initial, final = 11.2383 1.18518e-05 Force max component initial, final = 9.34647 5.79425e-06 Final line search alpha, max atom move = 1 5.79425e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2454 | 2.2454 | 2.2454 | 0.0 | 71.99 Neigh | 0.41268 | 0.41268 | 0.41268 | 0.0 | 13.23 Comm | 0.15553 | 0.15553 | 0.15553 | 0.0 | 4.99 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.01 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.04 Other | | 0.3039 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 173 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 : 1918538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918538 -1973.545 -1973.545 -3253.2837 4665.1922 -5534.6712 -8890.3722 -1973.545 0 1918600 -1973.57 -1973.57 90.647657 261.46844 44.73528 -34.260748 -1973.57 0 1918700 -1973.5708 -1973.5708 135.72654 74.057832 284.79095 48.33083 -1973.5708 0 1918800 -1973.5708 -1973.5708 -2.6502894 -15.786445 -1.9685735 9.8041503 -1973.5708 0 1918900 -1973.5708 -1973.5708 -25.318789 -25.170572 -24.969072 -25.816722 -1973.5708 0 1919000 -1973.5708 -1973.5708 2.7672934 2.292908 5.007298 1.0016741 -1973.5708 0 1919072 -1973.5708 -1973.5708 -0.092593825 -0.22958974 -0.29193974 0.243748 -1973.5708 0 Loop time of 2.32257 on 1 procs for 534 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 = -1973.54495694 -1973.57084776 -1973.57084776 Force two-norm initial, final = 10.2594 0.000386024 Force max component initial, final = 7.70552 0.000253027 Final line search alpha, max atom move = 1 0.000253027 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4975 | 1.4975 | 1.4975 | 0.0 | 64.47 Neigh | 0.51354 | 0.51354 | 0.51354 | 0.0 | 22.11 Comm | 0.09129 | 0.09129 | 0.09129 | 0.0 | 3.93 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.017045 | 0.017045 | 0.017045 | 0.0 | 0.73 Other | | 0.203 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1919072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919072 -1973.8763 -1973.8763 -1710.3284 5429.3282 -5800.3632 -4759.9503 -1973.8763 0 1919100 -1973.884 -1973.884 -104.74886 -137.65818 -135.34852 -41.239887 -1973.884 0 1919200 -1973.8845 -1973.8845 20.859448 32.802251 34.578283 -4.8021899 -1973.8845 0 1919300 -1973.8846 -1973.8846 2.2119315 -22.639971 5.1487042 24.127061 -1973.8846 0 1919400 -1973.8846 -1973.8846 0.43362675 -0.38158227 0.61371017 1.0687524 -1973.8846 0 1919500 -1973.8846 -1973.8846 -0.35550799 -0.49309219 -1.5623039 0.98887214 -1973.8846 0 1919600 -1973.8846 -1973.8846 0.017863321 0.055289825 -0.019808969 0.018109106 -1973.8846 0 1919700 -1973.8846 -1973.8846 -0.013329715 -0.028306464 0.00040693368 -0.012089614 -1973.8846 0 1919723 -1973.8846 -1973.8846 0.006471487 0.0038824719 0.0083068099 0.0072251791 -1973.8846 0 Loop time of 2.56243 on 1 procs for 651 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 = -1973.87628966 -1973.8845796 -1973.8845796 Force two-norm initial, final = 8.14297 1.09886e-05 Force max component initial, final = 5.02637 7.19926e-06 Final line search alpha, max atom move = 1 7.19926e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7976 | 1.7976 | 1.7976 | 0.0 | 70.15 Neigh | 0.36992 | 0.36992 | 0.36992 | 0.0 | 14.44 Comm | 0.13318 | 0.13318 | 0.13318 | 0.0 | 5.20 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.04 Other | | 0.2604 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 1919723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919723 -1973.7438 -1973.7438 838.69276 5961.5504 -5524.6492 2079.1771 -1973.7438 0 1919800 -1973.7463 -1973.7463 25.885295 6.8730326 42.492902 28.28995 -1973.7463 0 1919900 -1973.7463 -1973.7463 -1.7780869 7.9877583 5.0763076 -18.398327 -1973.7463 0 1920000 -1973.7463 -1973.7463 5.0715388 5.0306748 7.4178969 2.7660446 -1973.7463 0 1920100 -1973.7463 -1973.7463 -0.25367766 -0.20251591 -0.26028844 -0.29822865 -1973.7463 0 1920200 -1973.7463 -1973.7463 -4.8103528e-05 0.00028311595 0.00056021245 -0.00098763899 -1973.7463 0 1920300 -1973.7463 -1973.7463 -7.4275644e-05 -0.00011854764 -0.00010222175 -2.0575472e-06 -1973.7463 0 1920400 -1973.7463 -1973.7463 -2.0814041e-07 1.8673159e-07 -2.31864e-07 -5.7928882e-07 -1973.7463 0 1920404 -1973.7463 -1973.7463 -3.915054e-08 -1.6589959e-06 9.9443002e-07 5.4711421e-07 -1973.7463 0 Loop time of 2.61967 on 1 procs for 681 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 = -1973.74381721 -1973.74628262 -1973.74628262 Force two-norm initial, final = 7.29427 1.75914e-09 Force max component initial, final = 5.16555 1.43721e-09 Final line search alpha, max atom move = 1 1.43721e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.999 | 1.999 | 1.999 | 0.0 | 76.31 Neigh | 0.25691 | 0.25691 | 0.25691 | 0.0 | 9.81 Comm | 0.083502 | 0.083502 | 0.083502 | 0.0 | 3.19 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.04 Other | | 0.2787 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920404 -1973.0342 -1973.0342 4032.3667 5938.5501 -4762.1501 10920.7 -1973.0342 0 1920500 -1973.0688 -1973.0688 -84.740428 -345.72258 158.88488 -67.38358 -1973.0688 0 1920600 -1973.069 -1973.069 1.3506966 14.41185 9.9064653 -20.266225 -1973.069 0 1920700 -1973.069 -1973.069 2.4660397 1.9412911 1.8795866 3.5772415 -1973.069 0 1920800 -1973.069 -1973.069 -3.7425716 1.1826885 -5.1231353 -7.2872679 -1973.069 0 1920900 -1973.069 -1973.069 0.16944637 0.19808001 0.2458612 0.064397911 -1973.069 0 1921000 -1973.069 -1973.069 0.18187384 0.42039086 -0.26214476 0.38737542 -1973.069 0 1921100 -1973.069 -1973.069 0.04614181 0.10844727 0.10522755 -0.075249384 -1973.069 0 1921200 -1973.069 -1973.069 -0.0011714055 -0.0030106627 0.00038694041 -0.00089049408 -1973.069 0 1921300 -1973.069 -1973.069 4.7106153e-06 4.3169392e-06 5.3637021e-06 4.4512047e-06 -1973.069 0 1921400 -1973.069 -1973.069 -7.0856478e-09 -3.3798317e-09 4.3450831e-09 -2.2222195e-08 -1973.069 0 1921461 -1973.069 -1973.069 2.1880909e-08 1.5814312e-08 2.4939147e-08 2.4889268e-08 -1973.069 0 Loop time of 4.05831 on 1 procs for 1057 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 = -1973.03416626 -1973.06899829 -1973.06899829 Force two-norm initial, final = 11.9605 4.65442e-11 Force max component initial, final = 9.46296 2.16194e-11 Final line search alpha, max atom move = 1 2.16194e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.055 | 3.055 | 3.055 | 0.0 | 75.28 Neigh | 0.421 | 0.421 | 0.421 | 0.0 | 10.37 Comm | 0.18221 | 0.18221 | 0.18221 | 0.0 | 4.49 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.01 Modify | 0.014197 | 0.014197 | 0.014197 | 0.0 | 0.35 Other | | 0.3855 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1921461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921461 -1971.7999 -1971.7999 7265.1129 5350.9725 -3596.3886 20040.755 -1971.7999 0 1921500 -1971.9013 -1971.9013 -2729.7649 -4147.5431 -2911.7302 -1130.0214 -1971.9013 0 1921600 -1971.9064 -1971.9064 -21.131655 -14.407555 -0.18067038 -48.80674 -1971.9064 0 1921700 -1971.9065 -1971.9065 -5.1442787 -52.816681 -23.877515 61.261361 -1971.9065 0 1921800 -1971.9065 -1971.9065 -4.2975274 -4.5720335 4.4526648 -12.773213 -1971.9065 0 1921900 -1971.9065 -1971.9065 -0.72612049 0.11323944 -0.81870123 -1.4728997 -1971.9065 0 1922000 -1971.9065 -1971.9065 0.014522598 0.089824472 -0.037074274 -0.009182404 -1971.9065 0 1922100 -1971.9065 -1971.9065 0.018956714 -0.076795457 0.014835109 0.11883049 -1971.9065 0 1922200 -1971.9065 -1971.9065 -0.0022617383 0.030523076 -0.02321616 -0.014092131 -1971.9065 0 1922300 -1971.9065 -1971.9065 -1.774766e-05 -4.20214e-05 -0.00018996348 0.0001787419 -1971.9065 0 1922400 -1971.9065 -1971.9065 1.4447735e-06 1.5459528e-06 1.1924545e-06 1.5959132e-06 -1971.9065 0 1922431 -1971.9065 -1971.9065 -1.4997625e-07 -4.2118512e-07 -1.1221533e-07 8.3471702e-08 -1971.9065 0 Loop time of 3.82765 on 1 procs for 970 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 = -1971.79990491 -1971.90654409 -1971.90654409 Force two-norm initial, final = 19.1204 3.87613e-10 Force max component initial, final = 17.3694 3.65172e-10 Final line search alpha, max atom move = 1 3.65172e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7639 | 2.7639 | 2.7639 | 0.0 | 72.21 Neigh | 0.45232 | 0.45232 | 0.45232 | 0.0 | 11.82 Comm | 0.17339 | 0.17339 | 0.17339 | 0.0 | 4.53 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.04 Other | | 0.4359 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 1922431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922431 -1970.2419 -1970.2419 9523.9314 4074.6331 -2417.974 26915.135 -1970.2419 0 1922500 -1970.4198 -1970.4198 -870.62936 -558.70748 -493.21585 -1559.9647 -1970.4198 0 1922600 -1970.4238 -1970.4238 33.651957 0.30257926 25.376414 75.276877 -1970.4238 0 1922700 -1970.4238 -1970.4238 -15.320493 -10.791641 -12.225518 -22.94432 -1970.4238 0 1922800 -1970.4238 -1970.4238 0.46222195 3.0237185 -1.4985759 -0.13847675 -1970.4238 0 1922900 -1970.4238 -1970.4238 -2.5176878 -2.3841879 -2.4732186 -2.695657 -1970.4238 0 1923000 -1970.4238 -1970.4238 0.37229401 0.43442058 0.38352347 0.29893798 -1970.4238 0 1923100 -1970.4238 -1970.4238 0.23233111 0.35159748 0.38076349 -0.035367632 -1970.4238 0 1923200 -1970.4238 -1970.4238 0.0020010239 -0.015395404 0.0079078801 0.013490595 -1970.4238 0 1923300 -1970.4238 -1970.4238 7.1614255e-07 -2.1691522e-06 5.2359675e-06 -9.183877e-07 -1970.4238 0 1923385 -1970.4238 -1970.4238 -2.7889863e-07 -9.2388628e-07 -5.7782408e-07 6.6501446e-07 -1970.4238 0 Loop time of 3.74691 on 1 procs for 954 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 = -1970.24191993 -1970.42384158 -1970.42384158 Force two-norm initial, final = 24.8841 1.11341e-09 Force max component initial, final = 23.3364 8.01511e-10 Final line search alpha, max atom move = 1 8.01511e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6937 | 2.6937 | 2.6937 | 0.0 | 71.89 Neigh | 0.541 | 0.541 | 0.541 | 0.0 | 14.44 Comm | 0.14126 | 0.14126 | 0.14126 | 0.0 | 3.77 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.01 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.04 Other | | 0.3691 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 206 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 : 1923385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923385 -1968.5839 -1968.5839 10592.013 2706.3496 -1476.3316 30546.02 -1968.5839 0 1923400 -1968.7771 -1968.7771 -5405.7895 -3339.0785 -7553.8534 -5324.4366 -1968.7771 0 1923500 -1968.807 -1968.807 -549.86018 -933.41463 -174.58173 -541.58419 -1968.807 0 1923600 -1968.8085 -1968.8085 14.616757 86.018433 101.97113 -144.13929 -1968.8085 0 1923700 -1968.8085 -1968.8085 14.312855 54.280238 -31.885028 20.543355 -1968.8085 0 1923800 -1968.8085 -1968.8085 -5.9970969 5.0481511 -6.4743944 -16.565048 -1968.8085 0 1923900 -1968.8085 -1968.8085 0.0099509086 -0.16721462 -0.13368722 0.33075456 -1968.8085 0 1924000 -1968.8085 -1968.8085 -0.0010578299 -0.0011000446 -0.0011304814 -0.00094296371 -1968.8085 0 1924100 -1968.8085 -1968.8085 -3.3654132e-05 -3.1846397e-05 -4.0832405e-05 -2.8283595e-05 -1968.8085 0 1924147 -1968.8085 -1968.8085 -4.8007182e-06 4.2496306e-06 -1.3794705e-05 -4.8570804e-06 -1968.8085 0 Loop time of 3.30418 on 1 procs for 762 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 = -1968.58386574 -1968.80854931 -1968.80854931 Force two-norm initial, final = 27.9646 1.44657e-08 Force max component initial, final = 26.4983 1.19737e-08 Final line search alpha, max atom move = 1 1.19737e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2428 | 2.2428 | 2.2428 | 0.0 | 67.88 Neigh | 0.55533 | 0.55533 | 0.55533 | 0.0 | 16.81 Comm | 0.20354 | 0.20354 | 0.20354 | 0.0 | 6.16 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.01 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.05 Other | | 0.3006 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1924147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924147 -1966.9779 -1966.9779 10566.53 1201.5928 -796.50165 31294.5 -1966.9779 0 1924200 -1967.2001 -1967.2001 295.32288 495.84542 -828.55185 1218.6751 -1967.2001 0 1924300 -1967.208 -1967.208 11.34081 2.8437532 27.244956 3.9337206 -1967.208 0 1924400 -1967.208 -1967.208 -23.175057 -61.953425 -25.021678 17.449932 -1967.208 0 1924500 -1967.2081 -1967.2081 4.7011913 1.5347443 7.8771482 4.6916815 -1967.2081 0 1924600 -1967.2081 -1967.2081 -0.3835974 -0.40854759 -0.38485483 -0.35738978 -1967.2081 0 1924601 -1967.2081 -1967.2081 0.42366847 0.19304096 0.7799444 0.29802005 -1967.2081 0 Loop time of 2.24418 on 1 procs for 454 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 = -1966.97785476 -1967.20806598 -1967.20806598 Force two-norm initial, final = 28.5239 0.000961645 Force max component initial, final = 27.1637 0.000677387 Final line search alpha, max atom move = 1 0.000677387 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3275 | 1.3275 | 1.3275 | 0.0 | 59.15 Neigh | 0.62732 | 0.62732 | 0.62732 | 0.0 | 27.95 Comm | 0.084411 | 0.084411 | 0.084411 | 0.0 | 3.76 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.2039 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 238 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 : 1924601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924601 -1965.5069 -1965.5069 9929.5738 146.43281 -351.94493 29994.233 -1965.5069 0 1924700 -1965.7143 -1965.7143 24.212917 739.13266 -772.35167 105.85777 -1965.7143 0 1924800 -1965.7151 -1965.7151 23.597672 40.605134 3.9439266 26.243954 -1965.7151 0 1924900 -1965.7151 -1965.7151 -78.413915 -94.101173 -70.040581 -71.09999 -1965.7151 0 1925000 -1965.7151 -1965.7151 1.6304343 1.6811564 5.1344992 -1.9243528 -1965.7151 0 1925100 -1965.7151 -1965.7151 -0.19520336 0.67987425 -1.4724311 0.2069468 -1965.7151 0 1925200 -1965.7151 -1965.7151 0.22134355 -0.069021448 0.49807691 0.23497519 -1965.7151 0 1925300 -1965.7151 -1965.7151 0.075769859 0.17531581 0.0012684474 0.050725319 -1965.7151 0 1925400 -1965.7151 -1965.7151 0.0041748782 0.0047978285 0.0043802902 0.0033465157 -1965.7151 0 1925500 -1965.7151 -1965.7151 -1.1435382e-05 8.508145e-06 -1.6155834e-05 -2.6658458e-05 -1965.7151 0 1925600 -1965.7151 -1965.7151 1.1807149e-07 -6.6438721e-07 -5.0597957e-07 1.5245813e-06 -1965.7151 0 1925644 -1965.7151 -1965.7151 2.8590366e-07 6.9773012e-07 -1.4255871e-06 1.5855679e-06 -1965.7151 0 Loop time of 4.11801 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 = -1965.50693734 -1965.71513144 -1965.71513144 Force two-norm initial, final = 27.2928 1.95927e-09 Force max component initial, final = 26.0514 1.37707e-09 Final line search alpha, max atom move = 1 1.37707e-09 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9774 | 2.9774 | 2.9774 | 0.0 | 72.30 Neigh | 0.46251 | 0.46251 | 0.46251 | 0.0 | 11.23 Comm | 0.22932 | 0.22932 | 0.22932 | 0.0 | 5.57 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.01 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.04 Other | | 0.4466 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 1925644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925644 -1964.2009 -1964.2009 9008.7486 -464.85404 -117.56408 27608.664 -1964.2009 0 1925700 -1964.3701 -1964.3701 -1413.6299 -1059.0343 -2705.109 -476.74627 -1964.3701 0 1925800 -1964.3754 -1964.3754 -78.607345 -72.411356 11.298281 -174.70896 -1964.3754 0 1925900 -1964.3755 -1964.3755 3.4313489 4.7027565 18.132022 -12.540732 -1964.3755 0 1926000 -1964.3755 -1964.3755 -8.262142 -10.47736 1.9614921 -16.270558 -1964.3755 0 1926100 -1964.3755 -1964.3755 1.4805013 1.6085542 3.8193106 -0.98636081 -1964.3755 0 1926200 -1964.3755 -1964.3755 -0.43598016 -0.54976958 -0.56218151 -0.19598938 -1964.3755 0 1926300 -1964.3755 -1964.3755 -0.036308367 -0.036195478 0.031096312 -0.10382593 -1964.3755 0 1926400 -1964.3755 -1964.3755 -0.02979956 -0.010215111 -0.048985026 -0.030198542 -1964.3755 0 1926500 -1964.3755 -1964.3755 -1.277391e-05 -7.8875812e-06 -1.1809475e-05 -1.8624673e-05 -1964.3755 0 1926600 -1964.3755 -1964.3755 -3.0107635e-07 -3.1763143e-07 2.0250355e-08 -6.0584798e-07 -1964.3755 0 1926613 -1964.3755 -1964.3755 3.7254653e-07 1.7273896e-07 2.5587149e-07 6.8902914e-07 -1964.3755 0 Loop time of 3.9119 on 1 procs for 969 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 = -1964.20089031 -1964.37553733 -1964.37553733 Force two-norm initial, final = 25.0976 1.04173e-09 Force max component initial, final = 23.994 5.98801e-10 Final line search alpha, max atom move = 1 5.98801e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.942 | 2.942 | 2.942 | 0.0 | 75.21 Neigh | 0.47734 | 0.47734 | 0.47734 | 0.0 | 12.20 Comm | 0.18325 | 0.18325 | 0.18325 | 0.0 | 4.68 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.01 Modify | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.04 Other | | 0.3072 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 239 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 : 1926613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926613 -1963.0708 -1963.0708 8017.6351 -722.62998 2.7002143 24772.835 -1963.0708 0 1926700 -1963.2085 -1963.2085 -817.79527 -1771.2203 -577.72364 -104.44185 -1963.2085 0 1926800 -1963.2093 -1963.2093 -14.157648 -37.128176 19.78347 -25.128239 -1963.2093 0 1926900 -1963.2093 -1963.2093 11.696707 9.2528798 13.751345 12.085895 -1963.2093 0 1927000 -1963.2093 -1963.2093 -2.3201879 -2.0741015 -2.708071 -2.1783914 -1963.2093 0 1927100 -1963.2093 -1963.2093 -0.32380605 -0.49752779 -0.98775572 0.51386535 -1963.2093 0 1927200 -1963.2093 -1963.2093 -0.034567148 0.0056382888 0.037727818 -0.14706755 -1963.2093 0 1927300 -1963.2093 -1963.2093 -0.039188784 0.034397074 -0.080016496 -0.071946931 -1963.2093 0 1927400 -1963.2093 -1963.2093 -0.0012184355 -0.0022726219 -0.0016461796 0.00026349504 -1963.2093 0 1927500 -1963.2093 -1963.2093 -2.3267007e-05 7.7006959e-05 7.3336896e-05 -0.00022014487 -1963.2093 0 1927600 -1963.2093 -1963.2093 -3.9395902e-06 3.8203739e-07 -1.7999602e-06 -1.0400848e-05 -1963.2093 0 1927606 -1963.2093 -1963.2093 -5.9315023e-08 -4.965476e-07 5.2543556e-09 3.1334818e-07 -1963.2093 0 Loop time of 3.91922 on 1 procs for 993 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 = -1963.07075567 -1963.20934516 -1963.20934516 Force two-norm initial, final = 22.4902 8.56115e-10 Force max component initial, final = 21.5418 4.32044e-10 Final line search alpha, max atom move = 1 4.32044e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9148 | 2.9148 | 2.9148 | 0.0 | 74.37 Neigh | 0.4587 | 0.4587 | 0.4587 | 0.0 | 11.70 Comm | 0.17683 | 0.17683 | 0.17683 | 0.0 | 4.51 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.05 Other | | 0.3667 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 183 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 : 1927606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927606 -1962.1152 -1962.1152 6689.6076 -1097.1754 87.68959 21078.308 -1962.1152 0 1927700 -1962.2176 -1962.2176 -38.532026 -94.770183 229.23004 -250.05594 -1962.2176 0 1927800 -1962.2179 -1962.2179 -68.901109 -35.626523 -69.444874 -101.63193 -1962.2179 0 1927900 -1962.2179 -1962.2179 -0.90411132 -1.810208 -0.40750198 -0.494624 -1962.2179 0 1928000 -1962.2179 -1962.2179 -17.662079 -28.375718 -14.033965 -10.576554 -1962.2179 0 1928100 -1962.2179 -1962.2179 -0.30795709 -0.5129335 -0.23634364 -0.17459411 -1962.2179 0 1928200 -1962.2179 -1962.2179 -0.0077095199 0.24772435 -0.093236353 -0.17761656 -1962.2179 0 1928300 -1962.2179 -1962.2179 0.2610998 0.39026857 0.088676345 0.30435447 -1962.2179 0 1928391 -1962.2179 -1962.2179 0.036054085 0.059417385 0.092575333 -0.043830462 -1962.2179 0 Loop time of 3.24248 on 1 procs for 785 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 = -1962.11522883 -1962.21788393 -1962.21788393 Force two-norm initial, final = 19.1586 0.000103273 Force max component initial, final = 18.3389 8.05772e-05 Final line search alpha, max atom move = 1 8.05772e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3652 | 2.3652 | 2.3652 | 0.0 | 72.94 Neigh | 0.41941 | 0.41941 | 0.41941 | 0.0 | 12.93 Comm | 0.18462 | 0.18462 | 0.18462 | 0.0 | 5.69 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.01 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.04 Other | | 0.2715 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928391 -1961.3221 -1961.3221 5504.9058 -1208.6076 105.83183 17617.493 -1961.3221 0 1928400 -1961.3785 -1961.3785 -5321.7436 -1599.7335 -12350.069 -2015.4286 -1961.3785 0 1928500 -1961.3942 -1961.3942 -49.615243 -160.55253 -34.373047 46.079845 -1961.3942 0 1928600 -1961.3946 -1961.3946 27.077396 -12.043986 127.66151 -34.385335 -1961.3946 0 1928700 -1961.3946 -1961.3946 -33.234343 -48.865827 -20.628978 -30.208225 -1961.3946 0 1928800 -1961.3946 -1961.3946 0.31037622 0.17937131 -1.2855554 2.0373127 -1961.3946 0 1928900 -1961.3946 -1961.3946 -0.38055922 0.28050153 -1.5784834 0.15630421 -1961.3946 0 1929000 -1961.3946 -1961.3946 -0.031202846 -0.055789619 -0.06671318 0.02889426 -1961.3946 0 1929100 -1961.3946 -1961.3946 -0.11898371 -0.11482833 -0.14061832 -0.10150448 -1961.3946 0 1929200 -1961.3946 -1961.3946 -0.0010466985 -0.003305642 0.0020666492 -0.0019011027 -1961.3946 0 1929300 -1961.3946 -1961.3946 -3.0631729e-05 -0.00031369776 0.0014459978 -0.0012241953 -1961.3946 0 1929400 -1961.3946 -1961.3946 7.6941601e-06 0.00017275202 1.3806576e-05 -0.00016347612 -1961.3946 0 1929500 -1961.3946 -1961.3946 3.3816147e-07 3.386742e-08 6.9928184e-07 2.8133516e-07 -1961.3946 0 1929538 -1961.3946 -1961.3946 -3.9228792e-08 3.9636361e-08 -4.7741924e-08 -1.0958081e-07 -1961.3946 0 Loop time of 4.51717 on 1 procs for 1147 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 = -1961.32214562 -1961.39464731 -1961.39464731 Force two-norm initial, final = 16.0216 1.37305e-10 Force max component initial, final = 15.335 9.53837e-11 Final line search alpha, max atom move = 1 9.53837e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2899 | 3.2899 | 3.2899 | 0.0 | 72.83 Neigh | 0.57337 | 0.57337 | 0.57337 | 0.0 | 12.69 Comm | 0.19319 | 0.19319 | 0.19319 | 0.0 | 4.28 Output | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.01 Modify | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.04 Other | | 0.4582 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 250 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929538 -1960.684 -1960.684 4461.9989 -1023.8723 140.11631 14269.753 -1960.684 0 1929600 -1960.7305 -1960.7305 425.58715 127.61238 799.74082 349.40826 -1960.7305 0 1929700 -1960.732 -1960.732 -11.315581 -36.899388 -50.264764 53.217409 -1960.732 0 1929800 -1960.7321 -1960.7321 -2.4803824 -9.7495942 -10.499855 12.808302 -1960.7321 0 1929900 -1960.7321 -1960.7321 4.4723102 4.372565 5.4566588 3.5877066 -1960.7321 0 1930000 -1960.7321 -1960.7321 0.0025432259 0.0044501951 0.012034087 -0.0088546048 -1960.7321 0 1930100 -1960.7321 -1960.7321 0.003734357 0.0019119777 0.007638858 0.0016522352 -1960.7321 0 1930200 -1960.7321 -1960.7321 0.00015304521 -0.00092770693 1.3993966e-05 0.0013728486 -1960.7321 0 1930300 -1960.7321 -1960.7321 9.9739945e-07 1.2912025e-06 1.3345957e-06 3.6640011e-07 -1960.7321 0 1930366 -1960.7321 -1960.7321 -2.0225877e-08 1.1522777e-07 -6.0753642e-08 -1.1515176e-07 -1960.7321 0 Loop time of 3.29932 on 1 procs for 828 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 = -1960.68397996 -1960.73205711 -1960.73205711 Force two-norm initial, final = 12.9742 1.56888e-10 Force max component initial, final = 12.4259 1.00375e-10 Final line search alpha, max atom move = 1 1.00375e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3215 | 2.3215 | 2.3215 | 0.0 | 70.36 Neigh | 0.50238 | 0.50238 | 0.50238 | 0.0 | 15.23 Comm | 0.13336 | 0.13336 | 0.13336 | 0.0 | 4.04 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.04 Other | | 0.3404 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 1930366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930366 -1960.1931 -1960.1931 3328.8545 -973.88483 17.682155 10942.766 -1960.1931 0 1930400 -1960.2201 -1960.2201 -263.19271 -136.89133 -392.6671 -260.0197 -1960.2201 0 1930500 -1960.2218 -1960.2218 48.207124 134.88743 -64.837518 74.571464 -1960.2218 0 1930600 -1960.2218 -1960.2218 -2.6479605 -0.61708501 -1.9490568 -5.3777397 -1960.2218 0 1930700 -1960.2219 -1960.2219 -11.837649 -30.126928 -5.4658825 0.079862031 -1960.2219 0 1930800 -1960.2219 -1960.2219 0.10676513 -0.011628411 0.17069027 0.16123353 -1960.2219 0 1930900 -1960.2219 -1960.2219 0.15497144 0.33559591 0.030105889 0.099212525 -1960.2219 0 1931000 -1960.2219 -1960.2219 0.11950795 -0.021600816 0.26928211 0.11084255 -1960.2219 0 1931100 -1960.2219 -1960.2219 -0.0050752217 0.022709729 0.045198674 -0.083134069 -1960.2219 0 1931200 -1960.2219 -1960.2219 0.00043813299 0.00029210294 0.00054437088 0.00047792515 -1960.2219 0 1931300 -1960.2219 -1960.2219 -1.3904422e-06 -2.2297963e-06 -1.0600543e-06 -8.8147595e-07 -1960.2219 0 1931308 -1960.2219 -1960.2219 -3.8134242e-07 -1.1948235e-06 4.432187e-07 -3.9242242e-07 -1960.2219 0 Loop time of 3.54021 on 1 procs for 942 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 = -1960.19306506 -1960.22185277 -1960.22185277 Force two-norm initial, final = 9.96124 1.6331e-09 Force max component initial, final = 9.53195 1.04107e-09 Final line search alpha, max atom move = 1 1.04107e-09 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5794 | 2.5794 | 2.5794 | 0.0 | 72.86 Neigh | 0.42094 | 0.42094 | 0.42094 | 0.0 | 11.89 Comm | 0.13268 | 0.13268 | 0.13268 | 0.0 | 3.75 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.01 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.04 Other | | 0.4053 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 1931308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931308 -1959.8417 -1959.8417 2380.8189 -695.08241 69.866371 7767.6727 -1959.8417 0 1931400 -1959.8564 -1959.8564 -505.32532 -960.7401 -411.55944 -143.67642 -1959.8564 0 1931500 -1959.8566 -1959.8566 -0.55810285 3.1803469 -4.5921645 -0.26249094 -1959.8566 0 1931600 -1959.8566 -1959.8566 7.8448001 5.5306109 7.6620076 10.341782 -1959.8566 0 1931700 -1959.8566 -1959.8566 -0.15955903 -0.26271988 -0.096580196 -0.11937702 -1959.8566 0 1931800 -1959.8566 -1959.8566 -0.093812491 -0.099660832 -0.10914362 -0.072633026 -1959.8566 0 1931900 -1959.8566 -1959.8566 0.0081737781 -0.018715606 0.019957061 0.023279879 -1959.8566 0 1932000 -1959.8566 -1959.8566 0.024884518 0.025631762 0.02780395 0.021217841 -1959.8566 0 1932100 -1959.8566 -1959.8566 1.1553253e-05 1.1882537e-05 1.1150013e-05 1.1627211e-05 -1959.8566 0 1932200 -1959.8566 -1959.8566 9.2511841e-08 7.4980885e-08 9.6930585e-08 1.0562405e-07 -1959.8566 0 1932213 -1959.8566 -1959.8566 -2.3872327e-07 -3.6101989e-07 -2.2563729e-07 -1.2951263e-07 -1959.8566 0 Loop time of 3.53953 on 1 procs for 905 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 = -1959.84169668 -1959.85655677 -1959.85655677 Force two-norm initial, final = 7.07316 4.03591e-10 Force max component initial, final = 6.76794 3.14618e-10 Final line search alpha, max atom move = 1 3.14618e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6694 | 2.6694 | 2.6694 | 0.0 | 75.42 Neigh | 0.27015 | 0.27015 | 0.27015 | 0.0 | 7.63 Comm | 0.16816 | 0.16816 | 0.16816 | 0.0 | 4.75 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.01 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.04 Other | | 0.4298 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 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 : 1932213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932213 -1959.6252 -1959.6252 1388.4909 -535.7625 -7.9968054 4709.232 -1959.6252 0 1932300 -1959.6307 -1959.6307 -71.637473 -86.401883 -80.332242 -48.178292 -1959.6307 0 1932400 -1959.6308 -1959.6308 -1.1254068 -6.0733928 -0.034786369 2.7319589 -1959.6308 0 1932500 -1959.6308 -1959.6308 -0.093510518 -0.12916583 -0.74801141 0.59664568 -1959.6308 0 1932600 -1959.6308 -1959.6308 0.50791958 -0.067301008 1.2026556 0.38840411 -1959.6308 0 1932700 -1959.6308 -1959.6308 0.070320563 -0.33191664 0.133988 0.40889033 -1959.6308 0 1932800 -1959.6308 -1959.6308 0.011987313 0.02377609 0.0069618052 0.0052240448 -1959.6308 0 1932900 -1959.6308 -1959.6308 0.00012056274 -0.0014087398 0.00035406628 0.0014163618 -1959.6308 0 1933000 -1959.6308 -1959.6308 -4.8010277e-07 6.1012929e-08 -1.4179553e-06 -8.33659e-08 -1959.6308 0 1933059 -1959.6308 -1959.6308 -6.7913889e-08 7.1875968e-08 -9.967334e-09 -2.656503e-07 -1959.6308 0 Loop time of 3.14799 on 1 procs for 846 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 = -1959.62515143 -1959.6307819 -1959.6307819 Force two-norm initial, final = 4.30032 3.00656e-10 Force max component initial, final = 4.1039 2.31503e-10 Final line search alpha, max atom move = 1 2.31503e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3513 | 2.3513 | 2.3513 | 0.0 | 74.69 Neigh | 0.28016 | 0.28016 | 0.28016 | 0.0 | 8.90 Comm | 0.15825 | 0.15825 | 0.15825 | 0.0 | 5.03 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.046042 | 0.046042 | 0.046042 | 0.0 | 1.46 Other | | 0.3119 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 1933059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933059 -1959.5411 -1959.5411 616.05065 -78.918984 8.6865798 1918.3844 -1959.5411 0 1933100 -1959.5419 -1959.5419 59.818129 188.54319 135.39653 -144.48534 -1959.5419 0 1933200 -1959.542 -1959.542 -30.180934 -37.069767 -10.557137 -42.915898 -1959.542 0 1933300 -1959.542 -1959.542 -0.63333656 0.50241818 -3.3817561 0.97932821 -1959.542 0 1933400 -1959.542 -1959.542 -0.093402034 0.43468671 -0.24594256 -0.46895025 -1959.542 0 1933500 -1959.542 -1959.542 0.0038334655 0.0026929715 0.017412623 -0.0086051983 -1959.542 0 1933600 -1959.542 -1959.542 -0.0023780647 -0.0024791059 -0.0016524544 -0.0030026338 -1959.542 0 1933700 -1959.542 -1959.542 2.4005651e-05 0.00040093301 -0.00096523387 0.00063631782 -1959.542 0 1933800 -1959.542 -1959.542 -4.631139e-06 -4.5990513e-06 -4.4581228e-06 -4.8362429e-06 -1959.542 0 1933864 -1959.542 -1959.542 3.5825508e-08 8.5836014e-08 -6.5781116e-08 8.7421627e-08 -1959.542 0 Loop time of 2.99557 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 = -1959.54105373 -1959.54196763 -1959.54196763 Force two-norm initial, final = 1.73889 1.73846e-10 Force max component initial, final = 1.67198 7.61931e-11 Final line search alpha, max atom move = 1 7.61931e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3159 | 2.3159 | 2.3159 | 0.0 | 77.31 Neigh | 0.275 | 0.275 | 0.275 | 0.0 | 9.18 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 3.61 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.04 Other | | 0.295 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 1933864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933864 -1959.5871 -1959.5871 -198.0954 163.21241 76.011485 -833.5101 -1959.5871 0 1933900 -1959.5873 -1959.5873 -14.011046 -27.768618 -7.7505123 -6.5140081 -1959.5873 0 1934000 -1959.5874 -1959.5874 7.4940765 8.4219782 4.166003 9.8942482 -1959.5874 0 1934100 -1959.5874 -1959.5874 -2.2198753 -3.8428548 -0.04790133 -2.7688699 -1959.5874 0 1934200 -1959.5874 -1959.5874 -0.46164363 -0.68389461 -0.42955253 -0.27148377 -1959.5874 0 1934300 -1959.5874 -1959.5874 -0.00075434045 0.014552937 -0.022132443 0.0053164843 -1959.5874 0 1934400 -1959.5874 -1959.5874 -3.173216e-05 0.00052317663 -0.00076855063 0.00015017752 -1959.5874 0 1934500 -1959.5874 -1959.5874 -7.0507589e-05 -9.6000577e-05 -2.771104e-05 -8.781115e-05 -1959.5874 0 1934600 -1959.5874 -1959.5874 9.7628065e-07 2.269327e-06 4.132501e-07 2.4626488e-07 -1959.5874 0 1934657 -1959.5874 -1959.5874 -3.7355936e-07 -4.6043186e-07 -8.1079894e-08 -5.7916632e-07 -1959.5874 0 Loop time of 2.59299 on 1 procs for 793 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 = -1959.5871467 -1959.5873596 -1959.5873596 Force two-norm initial, final = 0.777953 7.00506e-10 Force max component initial, final = 0.726487 5.04802e-10 Final line search alpha, max atom move = 1 5.04802e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0528 | 2.0528 | 2.0528 | 0.0 | 79.17 Neigh | 0.15744 | 0.15744 | 0.15744 | 0.0 | 6.07 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 4.03 Output | 0.012546 | 0.012546 | 0.012546 | 0.0 | 0.48 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.05 Other | | 0.2644 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 1934657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934657 -1959.7642 -1959.7642 -1084.2135 312.74945 10.426261 -3575.8163 -1959.7642 0 1934700 -1959.7675 -1959.7675 -241.88963 -350.95031 -305.73966 -68.978926 -1959.7675 0 1934800 -1959.7677 -1959.7677 -50.650744 -12.728344 34.071005 -173.29489 -1959.7677 0 1934900 -1959.7677 -1959.7677 -1.8905497 0.74388074 -4.0015563 -2.4139735 -1959.7677 0 1935000 -1959.7677 -1959.7677 0.019891563 0.024127809 0.024713275 0.010833606 -1959.7677 0 1935100 -1959.7677 -1959.7677 0.0085653273 0.0020992833 0.042682677 -0.019085978 -1959.7677 0 1935156 -1959.7677 -1959.7677 0.02126047 0.18574747 -0.089238767 -0.032727292 -1959.7677 0 Loop time of 1.99357 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 = -1959.76423351 -1959.76772831 -1959.76772831 Force two-norm initial, final = 3.26039 0.000184239 Force max component initial, final = 3.11661 0.000161878 Final line search alpha, max atom move = 1 0.000161878 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3428 | 1.3428 | 1.3428 | 0.0 | 67.36 Neigh | 0.34281 | 0.34281 | 0.34281 | 0.0 | 17.20 Comm | 0.067107 | 0.067107 | 0.067107 | 0.0 | 3.37 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.04 Other | | 0.24 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 1935156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935156 -1960.0749 -1960.0749 -2013.4516 515.06996 -118.31425 -6437.1106 -1960.0749 0 1935200 -1960.0851 -1960.0851 103.93187 191.5644 255.53911 -135.30788 -1960.0851 0 1935300 -1960.0858 -1960.0858 -49.356803 -58.835928 -7.4885186 -81.745961 -1960.0858 0 1935400 -1960.0858 -1960.0858 10.259997 3.2091505 3.7427406 23.828101 -1960.0858 0 1935500 -1960.0858 -1960.0858 1.4637726 5.2299536 -1.3189873 0.48035153 -1960.0858 0 1935600 -1960.0858 -1960.0858 -0.057942608 -0.069202483 -0.060387582 -0.04423776 -1960.0858 0 1935700 -1960.0858 -1960.0858 -0.020279916 -0.044246571 0.0054573514 -0.02205053 -1960.0858 0 1935800 -1960.0858 -1960.0858 -0.0031872017 -0.0097754402 0.0018106973 -0.0015968622 -1960.0858 0 1935900 -1960.0858 -1960.0858 -0.0001689832 -0.00010619799 -0.00018461006 -0.00021614156 -1960.0858 0 1936000 -1960.0858 -1960.0858 -5.3983968e-07 -2.2270341e-07 -7.5897295e-07 -6.3784268e-07 -1960.0858 0 1936055 -1960.0858 -1960.0858 3.9648159e-08 2.7190117e-08 5.5610988e-08 3.6143372e-08 -1960.0858 0 Loop time of 3.44423 on 1 procs for 899 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 = -1960.07486319 -1960.08584262 -1960.08584262 Force two-norm initial, final = 5.85152 2.39847e-10 Force max component initial, final = 5.60995 6.65679e-11 Final line search alpha, max atom move = 1 6.65679e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6089 | 2.6089 | 2.6089 | 0.0 | 75.75 Neigh | 0.36207 | 0.36207 | 0.36207 | 0.0 | 10.51 Comm | 0.14263 | 0.14263 | 0.14263 | 0.0 | 4.14 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.01 Modify | 0.03017 | 0.03017 | 0.03017 | 0.0 | 0.88 Other | | 0.3001 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 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 : 1936055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936055 -1960.5244 -1960.5244 -2757.8331 779.12284 -57.260926 -8995.3613 -1960.5244 0 1936100 -1960.5454 -1960.5454 -73.727721 -145.21289 4.8461663 -80.816437 -1960.5454 0 1936200 -1960.5466 -1960.5466 5.0428325 2.8872387 -11.988696 24.229955 -1960.5466 0 1936300 -1960.5466 -1960.5466 45.520014 87.6434 86.52775 -37.611108 -1960.5466 0 1936400 -1960.5466 -1960.5466 1.2243748 2.0572104 10.849227 -9.2333134 -1960.5466 0 1936500 -1960.5466 -1960.5466 -1.4707718 0.65387375 -9.934638 4.8684489 -1960.5466 0 1936600 -1960.5466 -1960.5466 0.1385121 -0.33380785 0.068229192 0.68111496 -1960.5466 0 1936700 -1960.5466 -1960.5466 0.03004876 0.027356459 -0.050958689 0.11374851 -1960.5466 0 1936800 -1960.5466 -1960.5466 -0.0023079077 -0.0016335591 6.2041712e-05 -0.0053522058 -1960.5466 0 1936900 -1960.5466 -1960.5466 -0.0002431564 -0.00027094979 -0.00022469308 -0.00023382633 -1960.5466 0 1937000 -1960.5466 -1960.5466 -1.016636e-05 -2.4267703e-05 -2.252008e-05 1.6288703e-05 -1960.5466 0 1937100 -1960.5466 -1960.5466 2.9837303e-06 3.6705403e-08 -3.0626145e-06 1.19771e-05 -1960.5466 0 1937111 -1960.5466 -1960.5466 1.646836e-08 1.7813121e-07 -1.2918382e-07 4.5769063e-10 -1960.5466 0 Loop time of 3.78407 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 = -1960.52438699 -1960.546599 -1960.546599 Force two-norm initial, final = 8.18797 5.45501e-10 Force max component initial, final = 7.83816 1.55177e-10 Final line search alpha, max atom move = 1 1.55177e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9239 | 2.9239 | 2.9239 | 0.0 | 77.27 Neigh | 0.38094 | 0.38094 | 0.38094 | 0.0 | 10.07 Comm | 0.16028 | 0.16028 | 0.16028 | 0.0 | 4.24 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.01 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.04 Other | | 0.317 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 1937111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937111 -1961.1193 -1961.1193 -3633.0558 879.33566 -91.991418 -11686.512 -1961.1193 0 1937200 -1961.1563 -1961.1563 -681.35454 -734.17352 -97.219383 -1212.6707 -1961.1563 0 1937300 -1961.1572 -1961.1572 50.419753 19.414585 83.879818 47.964857 -1961.1572 0 1937400 -1961.1572 -1961.1572 11.614816 24.708757 -17.244114 27.379806 -1961.1572 0 1937500 -1961.1572 -1961.1572 10.558113 8.5643022 14.75741 8.3526265 -1961.1572 0 1937523 -1961.1572 -1961.1572 0.68797534 1.1707148 0.60494873 0.28826253 -1961.1572 0 Loop time of 0.982376 on 1 procs for 412 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 = -1961.11925964 -1961.15718531 -1961.15718531 Force two-norm initial, final = 10.6255 0.00143058 Force max component initial, final = 10.1807 0.00101953 Final line search alpha, max atom move = 1 0.00101953 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57376 | 0.57376 | 0.57376 | 0.0 | 58.41 Neigh | 0.2974 | 0.2974 | 0.2974 | 0.0 | 30.27 Comm | 0.039618 | 0.039618 | 0.039618 | 0.0 | 4.03 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.07 Other | | 0.07069 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 1937523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937523 -1961.8674 -1961.8674 -4531.16 913.63848 -183.3153 -14323.803 -1961.8674 0 1937600 -1961.9245 -1961.9245 -876.10876 28.692141 -1756.1774 -900.84097 -1961.9245 0 1937700 -1961.9254 -1961.9254 -156.85019 -164.7514 -114.79962 -190.99956 -1961.9254 0 1937800 -1961.9255 -1961.9255 -4.158907 0.98138369 -9.7180438 -3.7400608 -1961.9255 0 1937900 -1961.9255 -1961.9255 -1.4466676 -2.4824168 -0.10199512 -1.7555908 -1961.9255 0 1938000 -1961.9255 -1961.9255 -1.4300945 -0.13608267 -2.5909454 -1.5632555 -1961.9255 0 1938100 -1961.9255 -1961.9255 0.21275051 0.39911247 -0.0049997188 0.24413877 -1961.9255 0 1938200 -1961.9255 -1961.9255 0.071094471 0.039563815 0.039935445 0.13378415 -1961.9255 0 1938300 -1961.9255 -1961.9255 -0.0049545593 0.0032770443 -0.0018254561 -0.016315266 -1961.9255 0 1938400 -1961.9255 -1961.9255 -1.2443409e-05 -4.3065456e-05 -0.00019288553 0.00019862076 -1961.9255 0 1938402 -1961.9255 -1961.9255 -0.00056934465 -0.00063390921 -0.00041698329 -0.00065714144 -1961.9255 0 Loop time of 2.32362 on 1 procs for 879 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 = -1961.8673959 -1961.92546523 -1961.92546523 Force two-norm initial, final = 13.015 8.8348e-07 Force max component initial, final = 12.4744 5.72293e-07 Final line search alpha, max atom move = 1 5.72293e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6588 | 1.6588 | 1.6588 | 0.0 | 71.39 Neigh | 0.37284 | 0.37284 | 0.37284 | 0.0 | 16.05 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 5.06 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.05 Other | | 0.173 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1938402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938402 -1962.7775 -1962.7775 -5307.1941 901.26404 -42.191837 -16780.655 -1962.7775 0 1938500 -1962.859 -1962.859 93.968278 -361.88194 177.54339 466.24339 -1962.859 0 1938600 -1962.8594 -1962.8594 -154.6936 -148.70786 -6.2037503 -309.1692 -1962.8594 0 1938700 -1962.8594 -1962.8594 -6.2961222 38.772268 -19.107717 -38.552917 -1962.8594 0 1938800 -1962.8595 -1962.8595 1.6063272 1.7209687 1.4915334 1.6064796 -1962.8595 0 1938900 -1962.8595 -1962.8595 -0.86236 -0.062745519 -2.134156 -0.39017845 -1962.8595 0 1939000 -1962.8595 -1962.8595 -0.67148582 -0.96261786 0.43967871 -1.4915183 -1962.8595 0 1939100 -1962.8595 -1962.8595 0.10154124 0.073625094 0.044297087 0.18670155 -1962.8595 0 1939200 -1962.8595 -1962.8595 0.0013478687 -0.002123105 0.003939527 0.0022271841 -1962.8595 0 1939300 -1962.8595 -1962.8595 4.8517878e-05 0.00045812853 0.00033689173 -0.00064946662 -1962.8595 0 1939400 -1962.8595 -1962.8595 -0.00026340636 -0.00033133526 -0.00016826922 -0.00029061459 -1962.8595 0 1939482 -1962.8595 -1962.8595 1.0066957e-07 1.8438378e-05 -2.0924286e-05 2.7879169e-06 -1962.8595 0 Loop time of 3.83756 on 1 procs for 1080 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 = -1962.77745196 -1962.85945145 -1962.85945145 Force two-norm initial, final = 15.248 2.49233e-08 Force max component initial, final = 14.6085 1.82086e-08 Final line search alpha, max atom move = 1 1.82086e-08 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7772 | 2.7772 | 2.7772 | 0.0 | 72.37 Neigh | 0.55952 | 0.55952 | 0.55952 | 0.0 | 14.58 Comm | 0.12237 | 0.12237 | 0.12237 | 0.0 | 3.19 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.01 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.04 Other | | 0.3767 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 248 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 : 1939482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939482 -1963.8562 -1963.8562 -6073.1948 836.49427 89.592963 -19145.672 -1963.8562 0 1939500 -1963.949 -1963.949 650.70975 349.87005 1397.4401 204.81913 -1963.949 0 1939600 -1963.9657 -1963.9657 2.7183068 148.47865 77.523597 -217.84733 -1963.9657 0 1939700 -1963.9658 -1963.9658 -3.5759428 -5.681994 -4.4511553 -0.59467922 -1963.9658 0 1939800 -1963.9658 -1963.9658 30.750386 20.467983 -13.440422 85.223596 -1963.9658 0 1939900 -1963.9658 -1963.9658 -10.392842 -12.391991 -22.469455 3.6829213 -1963.9658 0 1940000 -1963.9658 -1963.9658 -0.30220146 0.27762424 -0.45177187 -0.73245675 -1963.9658 0 1940100 -1963.9658 -1963.9658 -0.060615895 0.30579206 -0.28812325 -0.19951649 -1963.9658 0 1940200 -1963.9658 -1963.9658 0.01744186 0.017022614 0.012777256 0.022525711 -1963.9658 0 1940300 -1963.9658 -1963.9658 -9.7309648e-05 8.267553e-05 -2.8353942e-05 -0.00034625053 -1963.9658 0 1940400 -1963.9658 -1963.9658 3.0767622e-06 -1.6496312e-05 1.8393383e-05 7.3332155e-06 -1963.9658 0 1940500 -1963.9658 -1963.9658 -3.2598227e-09 6.9424172e-08 2.2811039e-08 -1.0201468e-07 -1963.9658 0 1940600 -1963.9658 -1963.9658 5.7681585e-08 1.1034528e-07 1.3241454e-08 4.9458019e-08 -1963.9658 0 1940603 -1963.9658 -1963.9658 -1.742741e-08 -1.5399526e-08 -2.4827158e-08 -1.2055544e-08 -1963.9658 0 Loop time of 3.45038 on 1 procs for 1121 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 = -1963.85616366 -1963.96583037 -1963.96583037 Force two-norm initial, final = 17.3999 4.61276e-11 Force max component initial, final = 16.66 2.15942e-11 Final line search alpha, max atom move = 1 2.15942e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7386 | 2.7386 | 2.7386 | 0.0 | 79.37 Neigh | 0.30105 | 0.30105 | 0.30105 | 0.0 | 8.73 Comm | 0.15383 | 0.15383 | 0.15383 | 0.0 | 4.46 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.01 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.04 Other | | 0.255 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 Neighbor list builds = 206 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 : 1940603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940603 -1965.1059 -1965.1059 -7039.4895 393.5818 78.276105 -21590.326 -1965.1059 0 1940700 -1965.2459 -1965.2459 -254.74407 149.52535 -255.74813 -658.00942 -1965.2459 0 1940800 -1965.2467 -1965.2467 -37.186059 -75.903357 5.4137604 -41.06858 -1965.2467 0 1940900 -1965.2467 -1965.2467 -7.3146752 -8.2723127 -12.000824 -1.6708888 -1965.2467 0 1941000 -1965.2467 -1965.2467 -0.60467632 -0.13971162 -0.8606502 -0.81366715 -1965.2467 0 1941100 -1965.2467 -1965.2467 -1.8768891 -2.5513206 -1.7203269 -1.3590198 -1965.2467 0 1941200 -1965.2467 -1965.2467 0.0018108215 0.0013135492 0.0028975158 0.0012213996 -1965.2467 0 1941300 -1965.2467 -1965.2467 0.00034914143 0.00071450005 4.7183564e-05 0.00028574068 -1965.2467 0 1941400 -1965.2467 -1965.2467 -2.4327482e-07 -2.3258737e-07 -2.6728804e-07 -2.2994904e-07 -1965.2467 0 1941481 -1965.2467 -1965.2467 3.2243166e-08 2.7880898e-08 8.8590504e-09 5.998955e-08 -1965.2467 0 Loop time of 1.90577 on 1 procs for 878 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 = -1965.10594553 -1965.24673308 -1965.24673308 Force two-norm initial, final = 19.6014 9.69861e-11 Force max component initial, final = 18.7779 5.21761e-11 Final line search alpha, max atom move = 1 5.21761e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3362 | 1.3362 | 1.3362 | 0.0 | 70.12 Neigh | 0.29493 | 0.29493 | 0.29493 | 0.0 | 15.48 Comm | 0.084239 | 0.084239 | 0.084239 | 0.0 | 4.42 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.06 Other | | 0.1889 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 1941481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941481 -1966.5203 -1966.5203 -7696.9445 7.9057862 190.54634 -23289.286 -1966.5203 0 1941500 -1966.6635 -1966.6635 -335.51434 -478.87723 -2143.1361 1615.4703 -1966.6635 0 1941600 -1966.6883 -1966.6883 813.33235 229.77703 1916.492 293.72802 -1966.6883 0 1941700 -1966.6892 -1966.6892 -30.649073 31.109873 -121.6584 -1.3986977 -1966.6892 0 1941800 -1966.6892 -1966.6892 -3.2725774 6.3493769 -9.5558956 -6.6112135 -1966.6892 0 1941900 -1966.6892 -1966.6892 -0.4334449 -0.71570689 -1.1192608 0.53463303 -1966.6892 0 1942000 -1966.6892 -1966.6892 0.24906622 -0.031359493 0.6918158 0.086742366 -1966.6892 0 1942100 -1966.6892 -1966.6892 0.10079032 0.22980087 -0.11857541 0.19114551 -1966.6892 0 1942200 -1966.6892 -1966.6892 -0.0057849532 -0.055522003 0.023664145 0.014502998 -1966.6892 0 1942300 -1966.6892 -1966.6892 -0.00041007866 -0.00010395636 -0.00026264556 -0.00086363405 -1966.6892 0 1942400 -1966.6892 -1966.6892 -4.5406118e-06 7.149206e-05 -2.7527791e-05 -5.7586105e-05 -1966.6892 0 1942500 -1966.6892 -1966.6892 2.7700673e-06 5.0430198e-06 5.5580587e-07 2.7113761e-06 -1966.6892 0 1942557 -1966.6892 -1966.6892 1.5542206e-07 6.5002051e-08 1.7635096e-07 2.2491316e-07 -1966.6892 0 Loop time of 2.96181 on 1 procs for 1076 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 = -1966.52034129 -1966.68920878 -1966.68920878 Force two-norm initial, final = 21.1648 2.5962e-10 Force max component initial, final = 20.244 1.95512e-10 Final line search alpha, max atom move = 1 1.95512e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3462 | 2.3462 | 2.3462 | 0.0 | 79.22 Neigh | 0.31529 | 0.31529 | 0.31529 | 0.0 | 10.65 Comm | 0.085614 | 0.085614 | 0.085614 | 0.0 | 2.89 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.05 Other | | 0.2129 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 1942557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942557 -1968.066 -1968.066 -8245.8324 -735.62982 439.54405 -24441.411 -1968.066 0 1942600 -1968.2449 -1968.2449 -688.4191 839.67027 -1011.1618 -1893.7657 -1968.2449 0 1942700 -1968.2566 -1968.2566 278.14335 389.07239 390.92117 54.436486 -1968.2566 0 1942800 -1968.2571 -1968.2571 -31.600442 -106.06268 33.997892 -22.736539 -1968.2571 0 1942900 -1968.2571 -1968.2571 -3.3965738 -0.75437866 0.99355636 -10.428899 -1968.2571 0 1943000 -1968.2572 -1968.2572 -4.7434505 5.64237 -17.096593 -2.7761286 -1968.2572 0 1943100 -1968.2572 -1968.2572 -0.80158148 -0.79886542 -0.79331864 -0.81256039 -1968.2572 0 1943200 -1968.2572 -1968.2572 -0.0036668426 -0.16942846 -0.033441457 0.19186939 -1968.2572 0 1943300 -1968.2572 -1968.2572 -0.007167812 -0.08948914 0.06939496 -0.0014092562 -1968.2572 0 1943400 -1968.2572 -1968.2572 -0.00099341486 -0.0031828444 0.0072759648 -0.0070733649 -1968.2572 0 1943500 -1968.2572 -1968.2572 1.7109392e-05 9.9887492e-05 9.7843941e-05 -0.00014640326 -1968.2572 0 1943600 -1968.2572 -1968.2572 9.5841623e-07 7.7970154e-07 -5.5768935e-07 2.6532365e-06 -1968.2572 0 1943640 -1968.2572 -1968.2572 2.0893606e-07 4.9447253e-07 6.8469405e-08 6.3866251e-08 -1968.2572 0 Loop time of 3.30287 on 1 procs for 1083 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 = -1968.06601234 -1968.25715265 -1968.25715265 Force two-norm initial, final = 22.24 4.95153e-10 Force max component initial, final = 21.2328 4.29238e-10 Final line search alpha, max atom move = 1 4.29238e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3597 | 2.3597 | 2.3597 | 0.0 | 71.45 Neigh | 0.52901 | 0.52901 | 0.52901 | 0.0 | 16.02 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 3.71 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.01 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.04 Other | | 0.2896 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 232 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 : 1943640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943640 -1969.6813 -1969.6813 -8374.9219 -1620.6188 937.37221 -24441.519 -1969.6813 0 1943700 -1969.8703 -1969.8703 139.34338 854.19209 -230.31362 -205.84832 -1969.8703 0 1943800 -1969.8755 -1969.8755 61.986517 124.33684 41.717228 19.905478 -1969.8755 0 1943900 -1969.8756 -1969.8756 3.2450583 -4.7895388 0.47677026 14.047943 -1969.8756 0 1944000 -1969.8756 -1969.8756 10.258599 5.9067209 19.641039 5.2280374 -1969.8756 0 1944100 -1969.8756 -1969.8756 6.580609 5.043654 12.638391 2.059782 -1969.8756 0 1944200 -1969.8756 -1969.8756 -0.04620898 -0.060639511 -0.083546095 0.0055586668 -1969.8756 0 1944300 -1969.8756 -1969.8756 -0.00046710274 -0.00010175773 -0.00015860959 -0.0011409409 -1969.8756 0 1944381 -1969.8756 -1969.8756 -2.5316547e-05 -2.7350808e-05 -2.7436169e-05 -2.1162662e-05 -1969.8756 0 Loop time of 1.82129 on 1 procs for 741 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 = -1969.68131011 -1969.87562633 -1969.87562633 Force two-norm initial, final = 22.3087 4.96849e-08 Force max component initial, final = 21.2195 2.38056e-08 Final line search alpha, max atom move = 1 2.38056e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1906 | 1.1906 | 1.1906 | 0.0 | 65.37 Neigh | 0.42403 | 0.42403 | 0.42403 | 0.0 | 23.28 Comm | 0.075645 | 0.075645 | 0.075645 | 0.0 | 4.15 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.05 Other | | 0.1299 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 250 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 : 1944381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944381 -1971.2434 -1971.2434 -8003.4144 -2811.6952 1609.1305 -22807.678 -1971.2434 0 1944400 -1971.3943 -1971.3943 1582.5757 1199.361 2190.9937 1357.3724 -1971.3943 0 1944500 -1971.4142 -1971.4142 35.396049 -82.394499 -205.04453 393.62718 -1971.4142 0 1944600 -1971.4146 -1971.4146 -0.10147621 7.9376038 5.113293 -13.355325 -1971.4146 0 1944700 -1971.4146 -1971.4146 4.7718608 9.1181943 5.9297907 -0.73240253 -1971.4146 0 1944800 -1971.4146 -1971.4146 0.27514526 1.2746315 -1.2198431 0.77064735 -1971.4146 0 1944900 -1971.4146 -1971.4146 0.94817692 3.1814339 -1.2157492 0.87884598 -1971.4146 0 1945000 -1971.4146 -1971.4146 -0.0039025274 -0.0038079071 -0.0021152579 -0.0057844172 -1971.4146 0 1945100 -1971.4146 -1971.4146 -0.00033110807 0.00048134725 -0.00030531122 -0.0011693602 -1971.4146 0 1945200 -1971.4146 -1971.4146 8.2590152e-08 2.4922915e-08 5.2134061e-07 -2.9849307e-07 -1971.4146 0 1945253 -1971.4146 -1971.4146 6.7666708e-10 -9.0237559e-09 1.8837203e-09 9.1700368e-09 -1971.4146 0 Loop time of 1.84716 on 1 procs for 872 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 = -1971.24343732 -1971.41462283 -1971.41462283 Force two-norm initial, final = 20.9672 2.63042e-11 Force max component initial, final = 19.7891 7.95728e-12 Final line search alpha, max atom move = 1 7.95728e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3517 | 1.3517 | 1.3517 | 0.0 | 73.18 Neigh | 0.26504 | 0.26504 | 0.26504 | 0.0 | 14.35 Comm | 0.088923 | 0.088923 | 0.088923 | 0.0 | 4.81 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.06 Other | | 0.1401 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60202 ave 60202 max 60202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60202 Ave neighs/atom = 518.983 Neighbor list builds = 208 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 : 1945253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945253 -1972.5799 -1972.5799 -6722.6877 -4042.7673 2649.6674 -18774.963 -1972.5799 0 1945300 -1972.6924 -1972.6924 -29.048328 -1247.3549 631.5982 528.61173 -1972.6924 0 1945400 -1972.6968 -1972.6968 66.97239 37.522033 98.794546 64.600591 -1972.6968 0 1945500 -1972.6968 -1972.6968 9.7399643 5.2155721 17.897626 6.1066945 -1972.6968 0 1945600 -1972.6968 -1972.6968 1.1697332 1.9308133 0.59010381 0.98828255 -1972.6968 0 1945700 -1972.6968 -1972.6968 -1.1196508 -1.2445005 1.4125449 -3.5269969 -1972.6968 0 1945800 -1972.6968 -1972.6968 -0.47121788 -0.0061226937 -0.86243342 -0.54509752 -1972.6968 0 1945900 -1972.6968 -1972.6968 -0.23055857 -0.54259696 -0.13589674 -0.013181989 -1972.6968 0 1946000 -1972.6968 -1972.6968 4.1255983e-05 -0.00038811486 -0.002904159 0.0034160418 -1972.6968 0 1946100 -1972.6968 -1972.6968 2.662105e-05 1.4424443e-05 4.3575349e-05 2.186336e-05 -1972.6968 0 1946200 -1972.6968 -1972.6968 -9.9971653e-08 -1.2142859e-07 -9.6441112e-08 -8.2045257e-08 -1972.6968 0 1946218 -1972.6968 -1972.6968 7.5494627e-09 3.0949635e-07 -5.2748773e-07 2.4063977e-07 -1972.6968 0 Loop time of 2.74561 on 1 procs for 965 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 = -1972.57990641 -1972.69682826 -1972.69682826 Force two-norm initial, final = 17.6322 5.73464e-10 Force max component initial, final = 16.2812 4.57176e-10 Final line search alpha, max atom move = 1 4.57176e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0553 | 2.0553 | 2.0553 | 0.0 | 74.86 Neigh | 0.23057 | 0.23057 | 0.23057 | 0.0 | 8.40 Comm | 0.086346 | 0.086346 | 0.086346 | 0.0 | 3.14 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.05 Other | | 0.3717 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 1946218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946218 -1973.4901 -1973.4901 -4704.9225 -5285.7185 3877.6875 -12706.737 -1973.4901 0 1946300 -1973.5408 -1973.5408 15.318843 -1033.9219 897.24466 182.63381 -1973.5408 0 1946400 -1973.5416 -1973.5416 4.4450288 -13.505297 -22.828407 49.668791 -1973.5416 0 1946500 -1973.5416 -1973.5416 -1.0004505 25.534588 7.5121739 -36.048113 -1973.5416 0 1946600 -1973.5416 -1973.5416 -3.861068 -3.0328234 -7.1779353 -1.3724452 -1973.5416 0 1946700 -1973.5416 -1973.5416 0.0026175187 0.16762562 -0.19251502 0.03274196 -1973.5416 0 1946800 -1973.5416 -1973.5416 -0.042039624 -0.032375856 -0.092427656 -0.0013153607 -1973.5416 0 1946900 -1973.5416 -1973.5416 4.6445766e-05 -0.00035607734 -7.144581e-05 0.00056686045 -1973.5416 0 1947000 -1973.5416 -1973.5416 2.134488e-06 4.8749158e-06 7.6689145e-09 1.5208792e-06 -1973.5416 0 1947100 -1973.5416 -1973.5416 -1.0502664e-08 4.2515613e-08 1.0250298e-07 -1.7652658e-07 -1973.5416 0 1947132 -1973.5416 -1973.5416 -8.9268439e-09 1.2052748e-08 -1.1405598e-08 -2.7427682e-08 -1973.5416 0 Loop time of 3.6033 on 1 procs for 914 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 = -1973.49005869 -1973.54158487 -1973.54158487 Force two-norm initial, final = 12.8988 8.9272e-11 Force max component initial, final = 11.0142 2.37761e-11 Final line search alpha, max atom move = 1 2.37761e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5807 | 2.5807 | 2.5807 | 0.0 | 71.62 Neigh | 0.46785 | 0.46785 | 0.46785 | 0.0 | 12.98 Comm | 0.23346 | 0.23346 | 0.23346 | 0.0 | 6.48 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.01 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.04 Other | | 0.3195 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 1947132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947132 -1973.8451 -1973.8451 -1908.8478 -5902.6209 4957.9012 -4781.8238 -1973.8451 0 1947200 -1973.8527 -1973.8527 -26.513713 -16.009907 -129.93574 66.404509 -1973.8527 0 1947300 -1973.8529 -1973.8529 -39.739104 -23.889877 -41.239089 -54.088347 -1973.8529 0 1947400 -1973.8529 -1973.8529 -1.5301849 -1.0744843 -1.9744238 -1.5416465 -1973.8529 0 1947500 -1973.8529 -1973.8529 1.1577243 0.63383179 0.47311836 2.3662227 -1973.8529 0 1947600 -1973.8529 -1973.8529 0.04466944 0.14304768 0.025548926 -0.03458829 -1973.8529 0 1947627 -1973.8529 -1973.8529 -0.010048042 0.056003526 0.088673941 -0.17482159 -1973.8529 0 Loop time of 1.95291 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 = -1973.84506586 -1973.85294487 -1973.85294487 Force two-norm initial, final = 7.97419 0.000177921 Force max component initial, final = 5.11493 0.000151496 Final line search alpha, max atom move = 1 0.000151496 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4336 | 1.4336 | 1.4336 | 0.0 | 73.41 Neigh | 0.21641 | 0.21641 | 0.21641 | 0.0 | 11.08 Comm | 0.081224 | 0.081224 | 0.081224 | 0.0 | 4.16 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.04 Other | | 0.2208 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 122 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 : 1947627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947627 -1973.6678 -1973.6678 1004.3548 -5785.6487 5890.4329 2908.2802 -1973.6678 0 1947700 -1973.6716 -1973.6716 136.50196 -0.18030913 23.041341 386.64486 -1973.6716 0 1947800 -1973.6716 -1973.6716 -3.1983306 -4.4353959 -2.9897841 -2.1698119 -1973.6716 0 1947900 -1973.6716 -1973.6716 -2.1939439 -1.92233 -1.4707826 -3.188719 -1973.6716 0 1948000 -1973.6716 -1973.6716 0.20075589 -0.21867996 -0.02820648 0.84915411 -1973.6716 0 1948100 -1973.6716 -1973.6716 -0.24516336 -0.18219168 -0.70804391 0.1547455 -1973.6716 0 1948200 -1973.6716 -1973.6716 -0.040112775 -0.058620119 -0.020008201 -0.041710006 -1973.6716 0 1948300 -1973.6716 -1973.6716 -0.078002895 -0.0072345861 -0.089374601 -0.1373995 -1973.6716 0 1948400 -1973.6716 -1973.6716 0.0010591022 0.00074264163 0.0012635087 0.0011711564 -1973.6716 0 1948500 -1973.6716 -1973.6716 0.00014132171 0.00092812409 -0.00039271723 -0.00011144174 -1973.6716 0 1948600 -1973.6716 -1973.6716 -5.4457135e-06 -5.2004838e-06 -4.5238014e-06 -6.6128553e-06 -1973.6716 0 1948616 -1973.6716 -1973.6716 3.8656145e-06 -5.7875253e-07 -1.1310992e-07 1.2288706e-05 -1973.6716 0 Loop time of 3.71882 on 1 procs for 989 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 = -1973.6678325 -1973.67164005 -1973.67164005 Force two-norm initial, final = 7.63163 1.07234e-08 Force max component initial, final = 5.10382 1.06474e-08 Final line search alpha, max atom move = 1 1.06474e-08 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8412 | 2.8412 | 2.8412 | 0.0 | 76.40 Neigh | 0.33966 | 0.33966 | 0.33966 | 0.0 | 9.13 Comm | 0.19092 | 0.19092 | 0.19092 | 0.0 | 5.13 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.01 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.04 Other | | 0.3451 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60314 ave 60314 max 60314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60314 Ave neighs/atom = 519.948 Neighbor list builds = 146 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 : 1948616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948616 -1974.0792 -1974.0792 -2365.2487 -427.46001 -392.32299 -6275.9631 -1974.0792 0 1948700 -1974.0914 -1974.0914 5.5955724 34.66242 37.788152 -55.663855 -1974.0914 0 1948800 -1974.0916 -1974.0916 -31.673983 -75.52467 48.193727 -67.691006 -1974.0916 0 1948900 -1974.0916 -1974.0916 3.2512667 -0.55990636 -0.91704103 11.230748 -1974.0916 0 1949000 -1974.0916 -1974.0916 -0.25350882 -0.25532586 -0.2480379 -0.2571627 -1974.0916 0 1949100 -1974.0916 -1974.0916 0.094270673 0.42113792 -0.16526441 0.026938515 -1974.0916 0 1949200 -1974.0916 -1974.0916 0.015668144 0.021288541 0.010267047 0.015448844 -1974.0916 0 1949300 -1974.0916 -1974.0916 0.0019954113 0.0076820225 0.00059451861 -0.0022903072 -1974.0916 0 1949374 -1974.0916 -1974.0916 1.649121e-05 0.00010522174 9.6090293e-05 -0.0001518384 -1974.0916 0 Loop time of 2.92723 on 1 procs for 758 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 = -1974.07915213 -1974.09161074 -1974.09161074 Force two-norm initial, final = 5.75443 3.11457e-07 Force max component initial, final = 5.43818 1.31575e-07 Final line search alpha, max atom move = 1 1.31575e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0754 | 2.0754 | 2.0754 | 0.0 | 70.90 Neigh | 0.38109 | 0.38109 | 0.38109 | 0.0 | 13.02 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 3.73 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.04 Other | | 0.3604 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 1949374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949374 -1973.6206 -1973.6206 2720.3209 -5619.0726 6591.1817 7188.8536 -1973.6206 0 1949400 -1973.6356 -1973.6356 373.47037 154.11376 587.14848 379.14886 -1973.6356 0 1949500 -1973.6368 -1973.6368 4.7929312 13.785929 -7.2979365 7.890801 -1973.6368 0 1949600 -1973.6369 -1973.6369 -1.5194338 -22.968738 24.118359 -5.7079227 -1973.6369 0 1949700 -1973.6369 -1973.6369 -1.2862366 0.86755016 -1.682301 -3.0439589 -1973.6369 0 1949800 -1973.6369 -1973.6369 0.064051215 0.069293965 0.062162167 0.060697513 -1973.6369 0 1949900 -1973.6369 -1973.6369 0.020713634 0.026233407 0.0065584542 0.029349039 -1973.6369 0 1950000 -1973.6369 -1973.6369 0.00060775283 0.00015947366 0.00077444683 0.00088933801 -1973.6369 0 1950062 -1973.6369 -1973.6369 1.3874527e-06 5.9285096e-06 -4.7304638e-06 2.9643123e-06 -1973.6369 0 Loop time of 2.6813 on 1 procs for 688 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 = -1973.62055984 -1973.63689504 -1973.63689504 Force two-norm initial, final = 9.97285 7.78335e-09 Force max component initial, final = 6.22838 5.13849e-09 Final line search alpha, max atom move = 1 5.13849e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9061 | 1.9061 | 1.9061 | 0.0 | 71.09 Neigh | 0.3814 | 0.3814 | 0.3814 | 0.0 | 14.22 Comm | 0.10604 | 0.10604 | 0.10604 | 0.0 | 3.95 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.017424 | 0.017424 | 0.017424 | 0.0 | 0.65 Other | | 0.2701 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 1950062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950062 -1972.9568 -1972.9568 4108.5645 -4660.5744 6345.0018 10641.266 -1972.9568 0 1950100 -1972.9867 -1972.9867 -304.70447 26.801957 -8.3053409 -932.61003 -1972.9867 0 1950200 -1972.989 -1972.989 -84.452533 30.588556 -209.36379 -74.582364 -1972.989 0 1950300 -1972.9891 -1972.9891 -17.69663 -40.672176 -8.5259344 -3.8917799 -1972.9891 0 1950400 -1972.9891 -1972.9891 2.2023483 9.621422 6.9550174 -9.9693947 -1972.9891 0 1950500 -1972.9891 -1972.9891 -0.16004778 0.29932826 -0.27326028 -0.50621131 -1972.9891 0 1950600 -1972.9891 -1972.9891 -0.1152797 -0.083714396 -0.13473579 -0.12738891 -1972.9891 0 1950700 -1972.9891 -1972.9891 -0.08123581 -0.20563935 0.0017590836 -0.039827167 -1972.9891 0 1950800 -1972.9891 -1972.9891 0.013283269 0.089472621 -0.010031291 -0.039591521 -1972.9891 0 1950900 -1972.9891 -1972.9891 4.7497606e-06 0.00015979777 -0.00023715308 9.1604597e-05 -1972.9891 0 1951000 -1972.9891 -1972.9891 4.9829532e-07 1.5558781e-06 5.9101403e-07 -6.5200618e-07 -1972.9891 0 1951046 -1972.9891 -1972.9891 2.7048949e-06 4.8783627e-06 -2.8644913e-06 6.1008132e-06 -1972.9891 0 Loop time of 3.82298 on 1 procs for 984 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.95677675 -1972.98905868 -1972.98905868 Force two-norm initial, final = 11.8611 7.3494e-09 Force max component initial, final = 9.22086 5.28621e-09 Final line search alpha, max atom move = 1 5.28621e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8893 | 2.8893 | 2.8893 | 0.0 | 75.58 Neigh | 0.43975 | 0.43975 | 0.43975 | 0.0 | 11.50 Comm | 0.15271 | 0.15271 | 0.15271 | 0.0 | 3.99 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.01 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.04 Other | | 0.3393 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60322 ave 60322 max 60322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60322 Ave neighs/atom = 520.017 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 : 1951046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951046 -1972.2612 -1972.2612 4278.5882 -4007.215 5436.6803 11406.299 -1972.2612 0 1951100 -1972.2962 -1972.2962 15.511264 -50.470981 -31.504277 128.50905 -1972.2962 0 1951200 -1972.2977 -1972.2977 -18.497867 -8.7848248 -53.219646 6.5108682 -1972.2977 0 1951300 -1972.2977 -1972.2977 2.7742002 12.174302 30.973614 -34.825315 -1972.2977 0 1951400 -1972.2977 -1972.2977 1.8948501 1.3829278 3.3462163 0.95540623 -1972.2977 0 1951500 -1972.2977 -1972.2977 0.18277255 -0.43564065 -0.090409562 1.0743679 -1972.2977 0 1951555 -1972.2977 -1972.2977 0.00042067387 0.0044470974 0.0045790091 -0.0077640849 -1972.2977 0 Loop time of 2.16099 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 = -1972.26116302 -1972.29771403 -1972.29771403 Force two-norm initial, final = 11.9363 1.16182e-05 Force max component initial, final = 9.88598 6.72885e-06 Final line search alpha, max atom move = 1 6.72885e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.536 | 1.536 | 1.536 | 0.0 | 71.08 Neigh | 0.34227 | 0.34227 | 0.34227 | 0.0 | 15.84 Comm | 0.061727 | 0.061727 | 0.061727 | 0.0 | 2.86 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.04 Other | | 0.22 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60242 ave 60242 max 60242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60242 Ave neighs/atom = 519.328 Neighbor list builds = 150 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 : 1951555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951555 -1971.6327 -1971.6327 3972.9516 -3075.8093 4528.5835 10466.081 -1971.6327 0 1951600 -1971.6613 -1971.6613 -869.40796 -2891.5191 -883.51757 1166.8128 -1971.6613 0 1951700 -1971.6632 -1971.6632 27.343346 4.8920735 2.2147545 74.92321 -1971.6632 0 1951800 -1971.6632 -1971.6632 -1.8115464 0.48742833 0.72558001 -6.6476476 -1971.6632 0 1951900 -1971.6632 -1971.6632 -10.716332 -14.732265 -11.896426 -5.5203057 -1971.6632 0 1952000 -1971.6632 -1971.6632 0.073439802 0.00092073515 0.3802015 -0.16080283 -1971.6632 0 1952064 -1971.6632 -1971.6632 -0.066261824 -0.064211683 -0.05983953 -0.074734259 -1971.6632 0 Loop time of 2.17112 on 1 procs for 509 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 = -1971.6326533 -1971.66324463 -1971.66324463 Force two-norm initial, final = 10.6618 0.000149176 Force max component initial, final = 9.07324 6.47859e-05 Final line search alpha, max atom move = 1 6.47859e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 69.48 Neigh | 0.41773 | 0.41773 | 0.41773 | 0.0 | 19.24 Comm | 0.077534 | 0.077534 | 0.077534 | 0.0 | 3.57 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.04 Other | | 0.1662 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 Neighbor list builds = 173 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 : 1952064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952064 -1971.1248 -1971.1248 3168.1653 -2315.7792 3348.1515 8472.1237 -1971.1248 0 1952100 -1971.1437 -1971.1437 366.46332 299.66685 671.86066 127.86246 -1971.1437 0 1952200 -1971.145 -1971.145 17.582078 -102.63238 37.43082 117.9478 -1971.145 0 1952300 -1971.1451 -1971.1451 1.3395594 18.898334 -10.395033 -4.4846232 -1971.1451 0 1952400 -1971.1451 -1971.1451 0.14683361 -0.40006285 1.0078378 -0.16727416 -1971.1451 0 1952500 -1971.1451 -1971.1451 0.06295853 -0.16009386 0.54431209 -0.19534264 -1971.1451 0 1952600 -1971.1451 -1971.1451 -0.00064685559 0.0047061789 -0.0001079649 -0.0065387808 -1971.1451 0 1952700 -1971.1451 -1971.1451 -0.00028707936 -0.00016474389 -0.00032052986 -0.00037596433 -1971.1451 0 1952800 -1971.1451 -1971.1451 -2.3276861e-09 5.0327962e-07 1.5381006e-06 -2.0483633e-06 -1971.1451 0 1952900 -1971.1451 -1971.1451 8.645048e-08 -3.6586293e-08 2.404819e-07 5.5455836e-08 -1971.1451 0 1952902 -1971.1451 -1971.1451 1.1149729e-07 1.9881414e-07 7.3897898e-10 1.3493874e-07 -1971.1451 0 Loop time of 3.25286 on 1 procs for 838 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 = -1971.12480849 -1971.14506006 -1971.14506006 Force two-norm initial, final = 8.49902 2.3551e-10 Force max component initial, final = 7.34627 1.72437e-10 Final line search alpha, max atom move = 1 1.72437e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4213 | 2.4213 | 2.4213 | 0.0 | 74.44 Neigh | 0.34268 | 0.34268 | 0.34268 | 0.0 | 10.53 Comm | 0.17624 | 0.17624 | 0.17624 | 0.0 | 5.42 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.04 Other | | 0.311 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 168 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 : 1952902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952902 -1970.7669 -1970.7669 2279.1025 -1541.3434 2337.404 6041.247 -1970.7669 0 1953000 -1970.7771 -1970.7771 -31.572378 -15.011942 -7.9909577 -71.714234 -1970.7771 0 1953100 -1970.7772 -1970.7772 4.1661772 36.258446 -46.534101 22.774186 -1970.7772 0 1953200 -1970.7772 -1970.7772 2.7557632 -5.2944451 6.4703645 7.0913701 -1970.7772 0 1953300 -1970.7772 -1970.7772 0.33591874 -0.07429637 -0.33995131 1.4220039 -1970.7772 0 1953400 -1970.7772 -1970.7772 0.12356558 0.1419547 0.18892374 0.039818309 -1970.7772 0 1953500 -1970.7772 -1970.7772 0.003718685 0.0029521072 0.0050917446 0.0031122033 -1970.7772 0 1953600 -1970.7772 -1970.7772 -0.00020698659 -0.00032972289 0.00059174202 -0.00088297889 -1970.7772 0 1953700 -1970.7772 -1970.7772 -1.9276384e-07 -7.8076719e-07 -5.0866346e-07 7.1113913e-07 -1970.7772 0 1953800 -1970.7772 -1970.7772 -5.7331645e-08 -2.2979425e-07 1.6822628e-07 -1.1042696e-07 -1970.7772 0 1953803 -1970.7772 -1970.7772 2.9612254e-08 1.1778277e-08 -1.5420549e-08 9.2479034e-08 -1970.7772 0 Loop time of 3.49351 on 1 procs for 901 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 = -1970.76694808 -1970.77723412 -1970.77723412 Force two-norm initial, final = 6.01991 1.57693e-10 Force max component initial, final = 5.23938 8.02026e-11 Final line search alpha, max atom move = 1 8.02026e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4003 | 2.4003 | 2.4003 | 0.0 | 68.71 Neigh | 0.52141 | 0.52141 | 0.52141 | 0.0 | 14.92 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 3.79 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.04 Other | | 0.4375 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 1953803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953803 -1970.5754 -1970.5754 1249.6485 -783.74036 1229.3867 3303.2991 -1970.5754 0 1953900 -1970.5785 -1970.5785 -20.42189 -37.438917 -39.304926 15.478173 -1970.5785 0 1954000 -1970.5785 -1970.5785 5.4698992 11.123951 0.23887667 5.0468698 -1970.5785 0 1954100 -1970.5785 -1970.5785 3.3029601 4.293812 0.75173106 4.8633372 -1970.5785 0 1954200 -1970.5785 -1970.5785 -0.3953837 -0.44128037 -0.32566755 -0.41920319 -1970.5785 0 1954300 -1970.5785 -1970.5785 -0.12743959 0.37703255 -0.23317988 -0.52617143 -1970.5785 0 1954400 -1970.5785 -1970.5785 0.03939225 0.027399513 -0.0097410006 0.10051824 -1970.5785 0 1954500 -1970.5785 -1970.5785 0.039119014 0.047706736 0.031777631 0.037872676 -1970.5785 0 1954600 -1970.5785 -1970.5785 -0.00017524638 -0.00091072923 0.00053092785 -0.00014593778 -1970.5785 0 1954700 -1970.5785 -1970.5785 -2.6890507e-06 -3.7611183e-06 -1.2974422e-06 -3.0085917e-06 -1970.5785 0 1954800 -1970.5785 -1970.5785 -3.6167276e-08 -3.0723535e-07 1.53908e-07 4.4825522e-08 -1970.5785 0 1954858 -1970.5785 -1970.5785 1.6645228e-08 -8.420579e-08 4.279923e-08 9.1342243e-08 -1970.5785 0 Loop time of 3.89796 on 1 procs for 1055 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 = -1970.57541641 -1970.57849402 -1970.57849402 Force two-norm initial, final = 3.26493 1.16834e-10 Force max component initial, final = 2.86523 7.92281e-11 Final line search alpha, max atom move = 1 7.92281e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9943 | 2.9943 | 2.9943 | 0.0 | 76.82 Neigh | 0.33155 | 0.33155 | 0.33155 | 0.0 | 8.51 Comm | 0.15787 | 0.15787 | 0.15787 | 0.0 | 4.05 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.01 Modify | 0.0017204 | 0.0017204 | 0.0017204 | 0.0 | 0.04 Other | | 0.4122 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1954858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954858 -1970.5541 -1970.5541 122.50398 -172.45604 137.73361 402.23435 -1970.5541 0 1954900 -1970.5542 -1970.5542 -20.753736 -3.9875472 -52.068651 -6.2050097 -1970.5542 0 1955000 -1970.5542 -1970.5542 0.35440375 1.4406295 2.0781464 -2.4555646 -1970.5542 0 1955100 -1970.5542 -1970.5542 0.4184682 0.97761184 0.11701125 0.16078153 -1970.5542 0 1955200 -1970.5542 -1970.5542 -0.046798749 -0.12271445 0.16329505 -0.18097685 -1970.5542 0 1955300 -1970.5542 -1970.5542 -0.00080474341 0.0011107038 -0.0026022525 -0.00092268153 -1970.5542 0 1955400 -1970.5542 -1970.5542 -6.9462775e-06 -7.1606906e-06 -5.5338528e-06 -8.1442891e-06 -1970.5542 0 1955500 -1970.5542 -1970.5542 -2.3590968e-07 -2.692679e-07 -1.0870445e-07 -3.297567e-07 -1970.5542 0 1955525 -1970.5542 -1970.5542 2.1295557e-07 2.1818847e-07 7.2742991e-08 3.4793526e-07 -1970.5542 0 Loop time of 2.41933 on 1 procs for 667 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 = -1970.55411847 -1970.5541711 -1970.5541711 Force two-norm initial, final = 0.416522 3.78844e-10 Force max component initial, final = 0.348918 3.01815e-10 Final line search alpha, max atom move = 1 3.01815e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.916 | 1.916 | 1.916 | 0.0 | 79.20 Neigh | 0.12342 | 0.12342 | 0.12342 | 0.0 | 5.10 Comm | 0.14128 | 0.14128 | 0.14128 | 0.0 | 5.84 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.05 Other | | 0.2372 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1955525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955525 -1970.7036 -1970.7036 -931.37507 510.3951 -872.83752 -2431.6828 -1970.7036 0 1955600 -1970.7052 -1970.7052 -29.090934 -23.373822 -22.106729 -41.792249 -1970.7052 0 1955700 -1970.7053 -1970.7053 -3.0745485 -2.2483032 -5.3120993 -1.6632429 -1970.7053 0 1955800 -1970.7053 -1970.7053 -0.73683749 -0.76799574 -1.4953493 0.052832598 -1970.7053 0 1955900 -1970.7053 -1970.7053 -0.43759997 -0.25620366 -0.25721615 -0.79938009 -1970.7053 0 1956000 -1970.7053 -1970.7053 -0.032087404 -0.027388245 0.0099713686 -0.078845336 -1970.7053 0 1956100 -1970.7053 -1970.7053 -0.00020616552 -0.00041210152 -0.00022356893 1.7173891e-05 -1970.7053 0 1956200 -1970.7053 -1970.7053 -5.2810602e-05 0.00017080351 -0.00011426373 -0.00021497159 -1970.7053 0 1956300 -1970.7053 -1970.7053 -1.3517393e-07 -1.2569196e-07 -1.1873254e-07 -1.6109729e-07 -1970.7053 0 1956335 -1970.7053 -1970.7053 1.2781793e-06 1.3959025e-06 7.0251588e-07 1.7361194e-06 -1970.7053 0 Loop time of 3.06826 on 1 procs for 810 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 = -1970.70362028 -1970.70527235 -1970.70527235 Force two-norm initial, final = 2.37745 2.02883e-09 Force max component initial, final = 2.10938 1.50602e-09 Final line search alpha, max atom move = 1 1.50602e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2588 | 2.2588 | 2.2588 | 0.0 | 73.62 Neigh | 0.30268 | 0.30268 | 0.30268 | 0.0 | 9.86 Comm | 0.13566 | 0.13566 | 0.13566 | 0.0 | 4.42 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Modify | 0.029282 | 0.029282 | 0.029282 | 0.0 | 0.95 Other | | 0.3415 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 Neighbor list builds = 134 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 : 1956335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956335 -1971.0199 -1971.0199 -1817.9326 1347.9063 -1827.7917 -4973.9124 -1971.0199 0 1956400 -1971.0271 -1971.0271 275.89689 304.11287 342.02919 181.54861 -1971.0271 0 1956500 -1971.0273 -1971.0273 -10.276876 -11.477122 -7.3065439 -12.046961 -1971.0273 0 1956600 -1971.0273 -1971.0273 0.060972962 -0.32153475 0.061261223 0.44319241 -1971.0273 0 1956700 -1971.0273 -1971.0273 0.71724644 -0.70000113 2.86919 -0.017449537 -1971.0273 0 1956735 -1971.0273 -1971.0273 0.2159824 0.2656781 0.22288909 0.15938 -1971.0273 0 Loop time of 1.73299 on 1 procs for 400 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 = -1971.01993089 -1971.02730286 -1971.02730286 Force two-norm initial, final = 4.94305 0.000337354 Force max component initial, final = 4.3144 0.000230416 Final line search alpha, max atom move = 1 0.000230416 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1471 | 1.1471 | 1.1471 | 0.0 | 66.19 Neigh | 0.39145 | 0.39145 | 0.39145 | 0.0 | 22.59 Comm | 0.038062 | 0.038062 | 0.038062 | 0.0 | 2.20 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.04 Other | | 0.1556 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59997 ave 59997 max 59997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59997 Ave neighs/atom = 517.216 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 : 1956735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956735 -1971.4912 -1971.4912 -2744.7339 1953.3608 -2824.8056 -7362.7568 -1971.4912 0 1956800 -1971.507 -1971.507 84.614159 17.160893 4.2357454 232.44584 -1971.507 0 1956900 -1971.5075 -1971.5075 12.956832 73.167181 20.981371 -55.278055 -1971.5075 0 1957000 -1971.5075 -1971.5075 -21.710393 -17.260452 -25.532236 -22.338491 -1971.5075 0 1957100 -1971.5075 -1971.5075 -0.21669921 0.17320575 -0.29553721 -0.52776617 -1971.5075 0 1957200 -1971.5075 -1971.5075 -0.096417898 -0.045453832 -0.12579453 -0.11800534 -1971.5075 0 1957300 -1971.5075 -1971.5075 -0.048230872 -0.030662453 -0.060401844 -0.053628318 -1971.5075 0 1957400 -1971.5075 -1971.5075 -0.013549252 -0.018967962 0.0007132134 -0.022393009 -1971.5075 0 1957500 -1971.5075 -1971.5075 -0.0013740719 0.057136429 -0.045486875 -0.01577177 -1971.5075 0 1957568 -1971.5075 -1971.5075 0.00037830892 0.00086829118 1.8350552e-05 0.00024828503 -1971.5075 0 Loop time of 3.25179 on 1 procs for 833 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 = -1971.49116747 -1971.50749184 -1971.50749184 Force two-norm initial, final = 7.34026 1.01967e-06 Force max component initial, final = 6.38579 7.52903e-07 Final line search alpha, max atom move = 1 7.52903e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3568 | 2.3568 | 2.3568 | 0.0 | 72.48 Neigh | 0.32882 | 0.32882 | 0.32882 | 0.0 | 10.11 Comm | 0.17482 | 0.17482 | 0.17482 | 0.0 | 5.38 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.04 Other | | 0.3897 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60005 ave 60005 max 60005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60005 Ave neighs/atom = 517.284 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 : 1957568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957568 -1972.0912 -1972.0912 -3415.0847 2642.6936 -3739.1788 -9148.769 -1972.0912 0 1957600 -1972.1156 -1972.1156 -229.87157 95.596932 -556.78984 -228.42181 -1972.1156 0 1957700 -1972.1172 -1972.1172 -17.706401 104.52345 -175.88235 18.239697 -1972.1172 0 1957800 -1972.1172 -1972.1172 -2.1074652 -1.9445073 -5.9184654 1.540577 -1972.1172 0 1957900 -1972.1172 -1972.1172 2.8364851 5.1871143 1.1104495 2.2118915 -1972.1172 0 1958000 -1972.1172 -1972.1172 0.4226308 0.17706179 0.60513097 0.48569965 -1972.1172 0 1958100 -1972.1172 -1972.1172 -0.69169678 0.93126679 -2.2781531 -0.728204 -1972.1172 0 1958200 -1972.1172 -1972.1172 -0.0059804022 -0.014017602 -0.0046643504 0.00074074607 -1972.1172 0 1958300 -1972.1172 -1972.1172 1.0913209e-07 9.5974617e-06 9.6586161e-06 -1.8928682e-05 -1972.1172 0 1958400 -1972.1172 -1972.1172 1.0578658e-08 6.2569059e-09 -1.0863671e-09 2.6565435e-08 -1972.1172 0 1958459 -1972.1172 -1972.1172 -5.2110067e-08 -6.0761983e-08 4.3648948e-08 -1.3921717e-07 -1972.1172 0 Loop time of 3.6027 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 = -1972.09122666 -1972.11724376 -1972.11724376 Force two-norm initial, final = 9.24115 1.38745e-10 Force max component initial, final = 7.93348 1.20729e-10 Final line search alpha, max atom move = 1 1.20729e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6009 | 2.6009 | 2.6009 | 0.0 | 72.19 Neigh | 0.59778 | 0.59778 | 0.59778 | 0.0 | 16.59 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 3.43 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.01 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.04 Other | | 0.2787 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 234 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958459 -1972.7722 -1972.7722 -3878.8122 3368.4689 -4636.6204 -10368.285 -1972.7722 0 1958500 -1972.8032 -1972.8032 -244.23863 341.38102 -961.08803 -113.0089 -1972.8032 0 1958600 -1972.8053 -1972.8053 29.823587 15.333417 -19.784834 93.922178 -1972.8053 0 1958700 -1972.8054 -1972.8054 -38.453688 -80.850204 -33.108086 -1.4027732 -1972.8054 0 1958800 -1972.8054 -1972.8054 1.586928 1.8996407 1.3719889 1.4891544 -1972.8054 0 1958900 -1972.8054 -1972.8054 -5.961036 -4.8077244 -4.4138057 -8.6615779 -1972.8054 0 1959000 -1972.8054 -1972.8054 -1.3011479 -0.3174388 -0.73503494 -2.8509699 -1972.8054 0 1959100 -1972.8054 -1972.8054 -0.052518419 -0.085390877 -0.065448691 -0.0067156894 -1972.8054 0 1959200 -1972.8054 -1972.8054 -0.00026298938 0.0030268582 -0.00037976707 -0.0034360592 -1972.8054 0 1959300 -1972.8054 -1972.8054 -5.0526182e-07 -6.6425498e-07 -3.2139233e-07 -5.3013814e-07 -1972.8054 0 1959338 -1972.8054 -1972.8054 3.4667299e-07 7.6477397e-07 -3.0047149e-07 5.7571648e-07 -1972.8054 0 Loop time of 3.42491 on 1 procs for 879 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 = -1972.77217487 -1972.80544911 -1972.80544911 Force two-norm initial, final = 10.6737 9.618e-10 Force max component initial, final = 8.98912 6.62798e-10 Final line search alpha, max atom move = 1 6.62798e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.62 | 2.62 | 2.62 | 0.0 | 76.50 Neigh | 0.47544 | 0.47544 | 0.47544 | 0.0 | 13.88 Comm | 0.084061 | 0.084061 | 0.084061 | 0.0 | 2.45 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.04 Other | | 0.2437 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60037 ave 60037 max 60037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60037 Ave neighs/atom = 517.56 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 : 1959338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959338 -1973.4531 -1973.4531 -3818.1959 4146.5738 -5434.6306 -10166.531 -1973.4531 0 1959400 -1973.4849 -1973.4849 -1.2049751 -49.251148 59.571492 -13.935269 -1973.4849 0 1959500 -1973.4857 -1973.4857 -6.4312936 7.7177909 -11.204835 -15.806837 -1973.4857 0 1959600 -1973.4857 -1973.4857 14.922911 18.849171 6.2867642 19.632797 -1973.4857 0 1959700 -1973.4857 -1973.4857 -4.3983624 -16.899908 -10.687166 14.391987 -1973.4857 0 1959800 -1973.4857 -1973.4857 -0.44158812 -0.40588722 -0.47040648 -0.44847065 -1973.4857 0 1959900 -1973.4857 -1973.4857 -0.076811948 -0.15255193 -0.28607426 0.20819035 -1973.4857 0 1960000 -1973.4857 -1973.4857 -0.058130959 -0.053982564 -0.068106622 -0.052303691 -1973.4857 0 1960100 -1973.4857 -1973.4857 4.5099929e-05 -0.00086181289 -0.00050447108 0.0015015838 -1973.4857 0 1960200 -1973.4857 -1973.4857 3.9903328e-07 7.368836e-06 -4.3598612e-06 -1.811875e-06 -1973.4857 0 1960300 -1973.4857 -1973.4857 4.8919022e-08 5.2906521e-08 -6.2984556e-09 1.00149e-07 -1973.4857 0 1960326 -1973.4857 -1973.4857 -7.5378704e-08 -1.0588058e-07 -2.9320521e-08 -9.0935008e-08 -1973.4857 0 Loop time of 3.89839 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 = -1973.45313042 -1973.48574839 -1973.48574839 Force two-norm initial, final = 10.999 1.32039e-10 Force max component initial, final = 8.81215 9.17368e-11 Final line search alpha, max atom move = 1 9.17368e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9102 | 2.9102 | 2.9102 | 0.0 | 74.65 Neigh | 0.4297 | 0.4297 | 0.4297 | 0.0 | 11.02 Comm | 0.15739 | 0.15739 | 0.15739 | 0.0 | 4.04 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Modify | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.04 Other | | 0.399 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 183 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 : 1960326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960326 -1974.0013 -1974.0013 -2954.1004 5036.8533 -6000.6322 -7898.5223 -1974.0013 0 1960400 -1974.022 -1974.022 -264.86036 -699.82776 -9.826718 -84.926596 -1974.022 0 1960500 -1974.0222 -1974.0222 0.41502247 -9.1582437 13.840861 -3.4375495 -1974.0222 0 1960600 -1974.0222 -1974.0222 -0.79456846 -11.953841 8.9239813 0.64615463 -1974.0222 0 1960700 -1974.0222 -1974.0222 -1.130927 -0.87548398 0.68624578 -3.2035428 -1974.0222 0 1960800 -1974.0222 -1974.0222 -0.77163453 -0.7368945 -1.2428638 -0.33514529 -1974.0222 0 1960900 -1974.0222 -1974.0222 0.22331883 0.23312252 -0.095683656 0.53251763 -1974.0222 0 1960909 -1974.0222 -1974.0222 0.072432966 0.13998085 0.22010281 -0.14278476 -1974.0222 0 Loop time of 2.47007 on 1 procs for 583 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 = -1974.00128756 -1974.02216224 -1974.02216224 Force two-norm initial, final = 9.90673 0.000379044 Force max component initial, final = 6.84474 0.000190742 Final line search alpha, max atom move = 1 0.000190742 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6374 | 1.6374 | 1.6374 | 0.0 | 66.29 Neigh | 0.39713 | 0.39713 | 0.39713 | 0.0 | 16.08 Comm | 0.14324 | 0.14324 | 0.14324 | 0.0 | 5.80 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.015738 | 0.015738 | 0.015738 | 0.0 | 0.64 Other | | 0.2763 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59989 ave 59989 max 59989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59989 Ave neighs/atom = 517.147 Neighbor list builds = 164 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 : 1960909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960909 -1974.2368 -1974.2368 -1204.8254 5863.3645 -6180.6921 -3297.1486 -1974.2368 0 1961000 -1974.2416 -1974.2416 13.16987 -58.410391 251.49435 -153.57435 -1974.2416 0 1961100 -1974.2416 -1974.2416 -1.3155515 -2.8042375 3.0907467 -4.2331636 -1974.2416 0 1961200 -1974.2416 -1974.2416 1.244039 2.8285919 -0.3528203 1.2563454 -1974.2416 0 1961300 -1974.2416 -1974.2416 -1.1553492 -0.90799622 -1.5960142 -0.96203705 -1974.2416 0 1961400 -1974.2416 -1974.2416 -0.0022896212 -0.00019161184 0.00063715489 -0.0073144065 -1974.2416 0 1961420 -1974.2416 -1974.2416 -0.00024897596 -0.0028431626 -0.0016669165 0.0037631512 -1974.2416 0 Loop time of 1.84969 on 1 procs for 511 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 = -1974.23684496 -1974.24161059 -1974.24161059 Force two-norm initial, final = 7.97277 4.70204e-06 Force max component initial, final = 5.35519 3.26062e-06 Final line search alpha, max atom move = 1 3.26062e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2753 | 1.2753 | 1.2753 | 0.0 | 68.95 Neigh | 0.24169 | 0.24169 | 0.24169 | 0.0 | 13.07 Comm | 0.08117 | 0.08117 | 0.08117 | 0.0 | 4.39 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.012965 | 0.012965 | 0.012965 | 0.0 | 0.70 Other | | 0.2384 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 1961420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961420 -1973.9772 -1973.9772 1503.2239 6373.4665 -5843.5708 3979.7761 -1973.9772 0 1961500 -1973.9832 -1973.9832 8.9305966 33.366297 30.351319 -36.925825 -1973.9832 0 1961600 -1973.9832 -1973.9832 -7.8925927 -33.484249 -19.425088 29.231558 -1973.9832 0 1961700 -1973.9832 -1973.9832 -6.4981119 -6.1905519 -1.832147 -11.471637 -1973.9832 0 1961800 -1973.9832 -1973.9832 0.26988418 0.067302827 0.76327209 -0.020922367 -1973.9832 0 1961900 -1973.9832 -1973.9832 0.007701869 0.011564812 0.0042100997 0.0073306953 -1973.9832 0 1962000 -1973.9832 -1973.9832 9.6028671e-06 -9.3394687e-06 9.8678157e-06 2.8280254e-05 -1973.9832 0 1962100 -1973.9832 -1973.9832 3.9200664e-08 -4.0381176e-08 -1.703042e-08 1.7501359e-07 -1973.9832 0 1962120 -1973.9832 -1973.9832 1.0301251e-07 4.2618995e-08 1.3916334e-07 1.2725519e-07 -1973.9832 0 Loop time of 2.05516 on 1 procs for 700 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 = -1973.9771824 -1973.98321605 -1973.98321605 Force two-norm initial, final = 8.32778 2.02356e-10 Force max component initial, final = 5.52184 1.2061e-10 Final line search alpha, max atom move = 1 1.2061e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6548 | 1.6548 | 1.6548 | 0.0 | 80.52 Neigh | 0.1524 | 0.1524 | 0.1524 | 0.0 | 7.42 Comm | 0.065115 | 0.065115 | 0.065115 | 0.0 | 3.17 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.05 Other | | 0.1816 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1962120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962120 -1973.1331 -1973.1331 4812.2517 6361.3903 -4948.4569 13023.822 -1973.1331 0 1962200 -1973.1813 -1973.1813 64.740686 84.885762 36.605882 72.730414 -1973.1813 0 1962300 -1973.182 -1973.182 -8.5738867 -0.66263985 -7.4266128 -17.632408 -1973.182 0 1962400 -1973.1821 -1973.1821 4.4263419 0.21077443 4.4345427 8.6337087 -1973.1821 0 1962500 -1973.1821 -1973.1821 -2.9894551 -1.3017166 -3.9539942 -3.7126545 -1973.1821 0 1962600 -1973.1821 -1973.1821 0.32105542 0.026378601 1.3254598 -0.38867213 -1973.1821 0 1962700 -1973.1821 -1973.1821 -0.04806121 0.28829096 -0.010026259 -0.42244833 -1973.1821 0 1962800 -1973.1821 -1973.1821 0.082377127 0.25060825 0.083217934 -0.086694806 -1973.1821 0 1962900 -1973.1821 -1973.1821 0.0010572525 -0.0035335123 -0.00010363623 0.0068089061 -1973.1821 0 1963000 -1973.1821 -1973.1821 1.3643004e-05 2.9369485e-06 1.1868157e-05 2.6123905e-05 -1973.1821 0 1963031 -1973.1821 -1973.1821 7.6040499e-08 9.7790728e-08 2.1672658e-08 1.0865811e-07 -1973.1821 0 Loop time of 2.644 on 1 procs for 911 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 = -1973.13314207 -1973.18205791 -1973.18205791 Force two-norm initial, final = 13.7984 1.82242e-10 Force max component initial, final = 11.2845 9.41391e-11 Final line search alpha, max atom move = 1 9.41391e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.906 | 1.906 | 1.906 | 0.0 | 72.09 Neigh | 0.36759 | 0.36759 | 0.36759 | 0.0 | 13.90 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 3.99 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.04 Other | | 0.2635 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 173 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 : 1963031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963031 -1971.7888 -1971.7888 7954.6808 5625.8165 -3722.7523 21960.978 -1971.7888 0 1963100 -1971.9123 -1971.9123 -182.95205 -641.73041 158.7153 -65.841026 -1971.9123 0 1963200 -1971.9157 -1971.9157 -85.320973 71.295653 -164.00647 -163.2521 -1971.9157 0 1963300 -1971.9158 -1971.9158 -3.5250613 6.9128525 -14.855934 -2.632102 -1971.9158 0 1963400 -1971.9158 -1971.9158 -3.0311805 9.5286202 -5.8702113 -12.75195 -1971.9158 0 1963500 -1971.9158 -1971.9158 -4.2785082 -4.260491 -14.83308 6.258046 -1971.9158 0 1963597 -1971.9158 -1971.9158 0.0097390968 -0.17447394 0.34375489 -0.14006366 -1971.9158 0 Loop time of 1.439 on 1 procs for 566 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 = -1971.7888154 -1971.91580223 -1971.91580223 Force two-norm initial, final = 20.8759 0.000364955 Force max component initial, final = 19.0329 0.000298088 Final line search alpha, max atom move = 1 0.000298088 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96055 | 0.96055 | 0.96055 | 0.0 | 66.75 Neigh | 0.28719 | 0.28719 | 0.28719 | 0.0 | 19.96 Comm | 0.075423 | 0.075423 | 0.075423 | 0.0 | 5.24 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.05 Other | | 0.1149 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 236 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 : 1963597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963597 -1970.1605 -1970.1605 10036.874 4263.1543 -2528.9501 28376.417 -1970.1605 0 1963600 -1970.1957 -1970.1957 13515.32 3926.4474 5396.3105 31223.201 -1970.1957 0 1963700 -1970.3592 -1970.3592 -76.106064 -376.28168 -123.83538 271.79887 -1970.3592 0 1963800 -1970.361 -1970.361 -12.524729 0.79494232 -14.739591 -23.629537 -1970.361 0 1963900 -1970.361 -1970.361 18.426688 69.080147 -6.9248681 -6.8752157 -1970.361 0 1964000 -1970.361 -1970.361 -1.4490313 -1.1446072 -2.595004 -0.60748257 -1970.361 0 1964100 -1970.361 -1970.361 -0.38287154 -2.4206339 2.8087497 -1.5367304 -1970.361 0 1964200 -1970.361 -1970.361 0.028730673 0.019912591 0.045718595 0.020560834 -1970.361 0 1964300 -1970.361 -1970.361 -0.00038731325 -0.00030618485 -0.00050302024 -0.00035273467 -1970.361 0 1964400 -1970.361 -1970.361 -1.5348915e-09 -5.9761878e-08 -4.1634319e-08 9.6791522e-08 -1970.361 0 1964473 -1970.361 -1970.361 7.5527806e-08 1.0068484e-07 1.3231508e-07 -6.4164997e-09 -1970.361 0 Loop time of 3.11949 on 1 procs for 876 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 = -1970.16051337 -1970.36103193 -1970.36103193 Force two-norm initial, final = 26.2305 1.45391e-10 Force max component initial, final = 24.6033 1.1479e-10 Final line search alpha, max atom move = 1 1.1479e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3501 | 2.3501 | 2.3501 | 0.0 | 75.34 Neigh | 0.41415 | 0.41415 | 0.41415 | 0.0 | 13.28 Comm | 0.12835 | 0.12835 | 0.12835 | 0.0 | 4.11 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.04 Other | | 0.2254 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 229 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 : 1964473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964473 -1968.4655 -1968.4655 10916.545 2795.8319 -1550.6814 31504.484 -1968.4655 0 1964500 -1968.6808 -1968.6808 264.63268 299.03002 -609.63383 1104.5018 -1968.6808 0 1964600 -1968.7024 -1968.7024 -157.39166 99.902498 -247.95317 -324.1243 -1968.7024 0 1964700 -1968.7029 -1968.7029 -33.549223 -406.79119 170.85696 135.28656 -1968.7029 0 1964800 -1968.7029 -1968.7029 3.4819309 35.27975 1.4518855 -26.285843 -1968.7029 0 1964900 -1968.7029 -1968.7029 -1.9248462 -1.497094 -5.2853351 1.0078905 -1968.7029 0 1965000 -1968.7029 -1968.7029 -3.2019537 -3.5446347 -3.7464011 -2.3148252 -1968.7029 0 1965100 -1968.7029 -1968.7029 -0.40561331 -0.57013466 -0.58407729 -0.062627987 -1968.7029 0 1965200 -1968.7029 -1968.7029 -0.12658233 -0.1943137 -0.064331866 -0.12110141 -1968.7029 0 1965300 -1968.7029 -1968.7029 0.099180583 0.13197188 0.028271192 0.13729868 -1968.7029 0 1965400 -1968.7029 -1968.7029 0.013094459 0.01554288 0.02147753 0.0022629683 -1968.7029 0 1965500 -1968.7029 -1968.7029 -0.0012547981 0.0014259926 -0.002209125 -0.0029812618 -1968.7029 0 1965600 -1968.7029 -1968.7029 4.9892074e-08 2.4540974e-08 8.5280705e-08 3.9854543e-08 -1968.7029 0 1965601 -1968.7029 -1968.7029 -3.5712882e-08 4.3852781e-08 -2.0157708e-07 5.0585658e-08 -1968.7029 0 Loop time of 4.14026 on 1 procs for 1128 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 = -1968.46548277 -1968.70294812 -1968.70294812 Force two-norm initial, final = 28.8423 2.11125e-10 Force max component initial, final = 27.3303 1.74974e-10 Final line search alpha, max atom move = 1 1.74974e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9751 | 2.9751 | 2.9751 | 0.0 | 71.86 Neigh | 0.67512 | 0.67512 | 0.67512 | 0.0 | 16.31 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 3.18 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.01 Modify | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.04 Other | | 0.3564 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 249 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 : 1965601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965601 -1966.8437 -1966.8437 10744.778 1249.954 -866.06032 31850.441 -1966.8437 0 1965700 -1967.0798 -1967.0798 -1.8732136 0.60363669 -93.711419 87.488141 -1967.0798 0 1965800 -1967.0815 -1967.0815 23.222688 1.2342586 42.70997 25.723835 -1967.0815 0 1965900 -1967.0815 -1967.0815 -10.873019 -5.0037786 -10.67182 -16.943457 -1967.0815 0 1966000 -1967.0815 -1967.0815 -2.5964421 -14.924677 1.7320235 5.4033277 -1967.0815 0 1966100 -1967.0815 -1967.0815 -5.1071256 -7.6148926 3.751635 -11.458119 -1967.0815 0 1966200 -1967.0815 -1967.0815 -1.3668266 -3.0552994 -0.12367445 -0.92150597 -1967.0815 0 1966300 -1967.0815 -1967.0815 -0.065139855 -0.80474243 -0.51395659 1.1232795 -1967.0815 0 1966400 -1967.0815 -1967.0815 -0.017403594 -0.021268921 -0.0190296 -0.011912262 -1967.0815 0 1966500 -1967.0815 -1967.0815 -0.00012287018 0.0011530872 0.0014909172 -0.0030126149 -1967.0815 0 1966529 -1967.0815 -1967.0815 8.2851943e-05 0.00048377715 0.00056343078 -0.0007986521 -1967.0815 0 Loop time of 3.72218 on 1 procs for 928 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 = -1966.84373562 -1967.08154016 -1967.08154016 Force two-norm initial, final = 29.0307 9.54508e-07 Force max component initial, final = 27.6473 6.9321e-07 Final line search alpha, max atom move = 1 6.9321e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4848 | 2.4848 | 2.4848 | 0.0 | 66.76 Neigh | 0.66271 | 0.66271 | 0.66271 | 0.0 | 17.80 Comm | 0.13492 | 0.13492 | 0.13492 | 0.0 | 3.62 Output | 0.016053 | 0.016053 | 0.016053 | 0.0 | 0.43 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.04 Other | | 0.4224 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 1966529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966529 -1965.3683 -1965.3683 9977.5627 112.19443 -438.40261 30258.896 -1965.3683 0 1966600 -1965.5774 -1965.5774 -922.91331 -626.18952 -2047.132 -95.418394 -1965.5774 0 1966700 -1965.5796 -1965.5796 -22.923494 -45.506959 4.7023946 -27.965917 -1965.5796 0 1966800 -1965.5797 -1965.5797 -4.9473174 59.255234 -23.803887 -50.293299 -1965.5797 0 1966900 -1965.5797 -1965.5797 -4.4087801 -7.4081618 -4.027087 -1.7910916 -1965.5797 0 1967000 -1965.5797 -1965.5797 -1.1352453 -1.6746408 -0.092030981 -1.6390642 -1965.5797 0 1967100 -1965.5797 -1965.5797 1.4181687 1.2263541 2.223349 0.80480309 -1965.5797 0 1967200 -1965.5797 -1965.5797 -0.44780947 -0.074441329 -0.43752263 -0.83146444 -1965.5797 0 1967300 -1965.5797 -1965.5797 -0.11906207 -0.16059363 -0.064243575 -0.132349 -1965.5797 0 1967400 -1965.5797 -1965.5797 6.062099e-05 0.0002261699 -4.8885039e-05 4.5781063e-06 -1965.5797 0 1967500 -1965.5797 -1965.5797 5.4287624e-07 -8.9044372e-06 -8.1014299e-06 1.8634496e-05 -1965.5797 0 1967600 -1965.5797 -1965.5797 -2.6788957e-08 -4.0736783e-08 1.5006044e-07 -1.8969053e-07 -1965.5797 0 1967693 -1965.5797 -1965.5797 1.4640702e-08 1.0336242e-08 -1.5154899e-08 4.8740765e-08 -1965.5797 0 Loop time of 2.92361 on 1 procs for 1164 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 = -1965.36827075 -1965.57969162 -1965.57969162 Force two-norm initial, final = 27.5337 6.85848e-11 Force max component initial, final = 26.2826 4.23337e-11 Final line search alpha, max atom move = 1 4.23337e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0737 | 2.0737 | 2.0737 | 0.0 | 70.93 Neigh | 0.46234 | 0.46234 | 0.46234 | 0.0 | 15.81 Comm | 0.12092 | 0.12092 | 0.12092 | 0.0 | 4.14 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.01 Modify | 0.0015996 | 0.0015996 | 0.0015996 | 0.0 | 0.05 Other | | 0.2646 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 232 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 : 1967693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967693 -1964.0628 -1964.0628 9038.8532 -440.25803 -177.6593 27734.477 -1964.0628 0 1967700 -1964.1821 -1964.1821 2270.8467 1136.3752 501.95701 5174.2079 -1964.1821 0 1967800 -1964.2386 -1964.2386 429.13166 209.54597 -56.202305 1134.0513 -1964.2386 0 1967900 -1964.2388 -1964.2388 14.903329 1.25975 46.535777 -3.0855401 -1964.2388 0 1968000 -1964.2388 -1964.2388 -2.4108432 -0.89752974 -1.7236597 -4.6113401 -1964.2388 0 1968100 -1964.2388 -1964.2388 0.015305005 0.13464028 -0.1165437 0.027818441 -1964.2388 0 1968200 -1964.2388 -1964.2388 0.00056692369 0.0027828474 0.0015899313 -0.0026720076 -1964.2388 0 1968300 -1964.2388 -1964.2388 0.0016324688 0.0015520749 0.0031312964 0.00021403519 -1964.2388 0 1968400 -1964.2388 -1964.2388 5.1282717e-06 4.4544322e-06 -7.7808215e-06 1.8711204e-05 -1964.2388 0 1968436 -1964.2388 -1964.2388 -1.4512845e-06 2.7208862e-06 5.3666489e-06 -1.2441388e-05 -1964.2388 0 Loop time of 2.15824 on 1 procs for 743 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 = -1964.06284706 -1964.23881089 -1964.23881089 Force two-norm initial, final = 25.21 1.20649e-08 Force max component initial, final = 24.1047 1.08128e-08 Final line search alpha, max atom move = 1 1.08128e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 66.58 Neigh | 0.39046 | 0.39046 | 0.39046 | 0.0 | 18.09 Comm | 0.10274 | 0.10274 | 0.10274 | 0.0 | 4.76 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.04 Other | | 0.2269 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 1968436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968436 -1962.9368 -1962.9368 7960.15 -771.08687 -31.565661 24683.103 -1962.9368 0 1968500 -1963.0725 -1963.0725 -370.35468 379.75019 -1171.4616 -319.35269 -1963.0725 0 1968600 -1963.075 -1963.075 15.255013 -18.385077 28.464701 35.685414 -1963.075 0 1968700 -1963.0751 -1963.0751 -37.96346 38.584912 -99.063037 -53.412254 -1963.0751 0 1968800 -1963.0751 -1963.0751 19.744212 6.8528383 21.010424 31.369375 -1963.0751 0 1968900 -1963.0751 -1963.0751 0.20036741 1.4329477 0.10756335 -0.93940881 -1963.0751 0 1969000 -1963.0751 -1963.0751 -0.0049386783 -0.0040306388 -0.0035408367 -0.0072445593 -1963.0751 0 1969099 -1963.0751 -1963.0751 1.0191833e-06 1.1621247e-05 -2.0196709e-05 1.1633012e-05 -1963.0751 0 Loop time of 2.79071 on 1 procs for 663 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 = -1962.93680519 -1963.07507078 -1963.07507078 Force two-norm initial, final = 22.4168 2.2945e-08 Force max component initial, final = 21.4652 1.7572e-08 Final line search alpha, max atom move = 1 1.7572e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9525 | 1.9525 | 1.9525 | 0.0 | 69.96 Neigh | 0.51807 | 0.51807 | 0.51807 | 0.0 | 18.56 Comm | 0.095367 | 0.095367 | 0.095367 | 0.0 | 3.42 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.017133 | 0.017133 | 0.017133 | 0.0 | 0.61 Other | | 0.2074 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 227 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 : 1969099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969099 -1961.9849 -1961.9849 6657.8543 -1093.9895 8.245667 21059.307 -1961.9849 0 1969100 -1961.991 -1961.991 -4507.6534 -5219.116 -4817.3101 -3486.5341 -1961.991 0 1969200 -1962.0863 -1962.0863 -338.81325 -497.62828 -292.8368 -225.97468 -1962.0863 0 1969300 -1962.0873 -1962.0873 -62.253995 -63.313305 -47.859105 -75.589576 -1962.0873 0 1969400 -1962.0873 -1962.0873 3.326035 6.7856928 14.372273 -11.179861 -1962.0873 0 1969500 -1962.0873 -1962.0873 0.2378365 -1.1364176 1.2250407 0.62488642 -1962.0873 0 1969600 -1962.0873 -1962.0873 -0.25069864 -0.22854446 -0.13519621 -0.38835525 -1962.0873 0 1969700 -1962.0873 -1962.0873 0.010211527 0.070831701 0.092974139 -0.13317126 -1962.0873 0 1969715 -1962.0873 -1962.0873 0.17367743 0.33041222 -0.039716825 0.23033688 -1962.0873 0 Loop time of 2.14215 on 1 procs for 616 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 = -1961.98494332 -1962.08728588 -1962.08728588 Force two-norm initial, final = 19.1398 0.000356703 Force max component initial, final = 18.3235 0.000287638 Final line search alpha, max atom move = 1 0.000287638 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4642 | 1.4642 | 1.4642 | 0.0 | 68.35 Neigh | 0.45337 | 0.45337 | 0.45337 | 0.0 | 21.16 Comm | 0.084231 | 0.084231 | 0.084231 | 0.0 | 3.93 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.04 Other | | 0.1392 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 218 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 : 1969715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969715 -1961.1962 -1961.1962 5467.2014 -1206.3824 32.639667 17575.347 -1961.1962 0 1969800 -1961.2677 -1961.2677 808.8009 1206.5764 629.99647 589.82978 -1961.2677 0 1969900 -1961.2683 -1961.2683 -18.547194 -50.412493 15.511981 -20.74107 -1961.2683 0 1970000 -1961.2684 -1961.2684 -5.8676201 -13.395703 4.5487681 -8.7559257 -1961.2684 0 1970100 -1961.2684 -1961.2684 1.0730699 0.53042156 1.7135502 0.97523802 -1961.2684 0 1970200 -1961.2684 -1961.2684 -1.0879389 2.0364621 -2.2581573 -3.0421214 -1961.2684 0 1970300 -1961.2684 -1961.2684 -0.029743915 0.45244664 -0.12894831 -0.41273008 -1961.2684 0 1970400 -1961.2684 -1961.2684 0.003281567 -0.029460268 0.0045520459 0.034752923 -1961.2684 0 1970500 -1961.2684 -1961.2684 -3.1347941e-05 -8.1222983e-05 1.7197671e-05 -3.0018511e-05 -1961.2684 0 1970600 -1961.2684 -1961.2684 -6.4810844e-07 5.082102e-08 4.0800608e-06 -6.0752072e-06 -1961.2684 0 1970700 -1961.2684 -1961.2684 1.2883616e-08 -1.8062554e-08 2.0638083e-09 5.4649594e-08 -1961.2684 0 1970723 -1961.2684 -1961.2684 4.7893882e-08 3.557516e-08 3.5927501e-08 7.2178986e-08 -1961.2684 0 Loop time of 3.182 on 1 procs for 1008 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 = -1961.19619636 -1961.26835848 -1961.26835848 Force two-norm initial, final = 15.9821 1.0257e-10 Force max component initial, final = 15.2993 6.28317e-11 Final line search alpha, max atom move = 1 6.28317e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.239 | 2.239 | 2.239 | 0.0 | 70.36 Neigh | 0.53873 | 0.53873 | 0.53873 | 0.0 | 16.93 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 3.20 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.04 Other | | 0.3008 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 230 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 : 1970723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970723 -1960.5624 -1960.5624 4348.7816 -1186.547 67.502065 14165.39 -1960.5624 0 1970800 -1960.6088 -1960.6088 70.583709 66.49551 125.59357 19.662047 -1960.6088 0 1970900 -1960.6099 -1960.6099 -1.6626331 7.546768 -16.226752 3.6920845 -1960.6099 0 1971000 -1960.6099 -1960.6099 -0.67441007 -6.3123533 -3.9452785 8.2344017 -1960.6099 0 1971100 -1960.6099 -1960.6099 0.24117672 -2.5696084 1.7100261 1.5831124 -1960.6099 0 1971200 -1960.6099 -1960.6099 -0.47727973 -0.25351783 -0.81380477 -0.36451659 -1960.6099 0 1971300 -1960.6099 -1960.6099 -0.03392151 -0.27676677 0.067112031 0.10789021 -1960.6099 0 1971400 -1960.6099 -1960.6099 3.6369788e-06 2.5279355e-05 -3.001103e-05 1.5642612e-05 -1960.6099 0 1971500 -1960.6099 -1960.6099 -1.0032042e-06 -2.1736911e-06 7.125835e-07 -1.5485051e-06 -1960.6099 0 1971600 -1960.6099 -1960.6099 1.833434e-08 8.4379677e-08 7.9062286e-08 -1.0843894e-07 -1960.6099 0 1971640 -1960.6099 -1960.6099 2.2223168e-07 1.7328934e-07 3.1727266e-07 1.7613304e-07 -1960.6099 0 Loop time of 1.9679 on 1 procs for 917 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 = -1960.56239254 -1960.60989356 -1960.60989356 Force two-norm initial, final = 12.8918 3.65778e-10 Force max component initial, final = 12.3358 2.76374e-10 Final line search alpha, max atom move = 1 2.76374e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4269 | 1.4269 | 1.4269 | 0.0 | 72.51 Neigh | 0.33048 | 0.33048 | 0.33048 | 0.0 | 16.79 Comm | 0.061535 | 0.061535 | 0.061535 | 0.0 | 3.13 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.05 Other | | 0.1477 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59830 ave 59830 max 59830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59830 Ave neighs/atom = 515.776 Neighbor list builds = 214 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 : 1971640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971640 -1960.0747 -1960.0747 3419.7898 -847.01059 151.88775 10954.492 -1960.0747 0 1971700 -1960.1028 -1960.1028 -580.00624 -310.77416 -784.6029 -644.64167 -1960.1028 0 1971800 -1960.1034 -1960.1034 -3.3887864 -3.2006217 -15.203408 8.237671 -1960.1034 0 1971900 -1960.1035 -1960.1035 -2.5541374 -1.962292 1.8874517 -7.5875719 -1960.1035 0 1972000 -1960.1035 -1960.1035 -9.4067552 -13.319943 -13.54674 -1.3535829 -1960.1035 0 1972100 -1960.1035 -1960.1035 -0.11300036 -0.020273406 -0.19654173 -0.12218594 -1960.1035 0 1972200 -1960.1035 -1960.1035 0.066235872 0.35044963 -0.037883588 -0.11385843 -1960.1035 0 1972300 -1960.1035 -1960.1035 0.017849794 0.050772234 0.062635744 -0.059858595 -1960.1035 0 1972400 -1960.1035 -1960.1035 -0.00011114528 0.00073345024 0.00057781912 -0.0016447052 -1960.1035 0 1972500 -1960.1035 -1960.1035 -2.8376845e-05 -2.217027e-05 -3.9017555e-05 -2.394271e-05 -1960.1035 0 1972600 -1960.1035 -1960.1035 -1.5119788e-07 -1.8377653e-08 -1.3305585e-07 -3.0216014e-07 -1960.1035 0 1972673 -1960.1035 -1960.1035 2.376544e-09 6.4430417e-09 1.8001003e-08 -1.7314412e-08 -1960.1035 0 Loop time of 2.00196 on 1 procs for 1033 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 = -1960.07474583 -1960.10345329 -1960.10345329 Force two-norm initial, final = 9.96074 3.36571e-11 Force max component initial, final = 9.54273 1.56847e-11 Final line search alpha, max atom move = 1 1.56847e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4781 | 1.4781 | 1.4781 | 0.0 | 73.83 Neigh | 0.22477 | 0.22477 | 0.22477 | 0.0 | 11.23 Comm | 0.084009 | 0.084009 | 0.084009 | 0.0 | 4.20 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.06 Other | | 0.2136 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 138 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 : 1972673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972673 -1959.7263 -1959.7263 2345.5922 -697.63885 16.736362 7717.679 -1959.7263 0 1972700 -1959.7394 -1959.7394 259.18519 307.991 383.23699 86.327571 -1959.7394 0 1972800 -1959.7409 -1959.7409 161.51261 27.031494 218.09689 239.40944 -1959.7409 0 1972900 -1959.741 -1959.741 3.1917455 -43.060367 65.749775 -13.114172 -1959.741 0 1973000 -1959.741 -1959.741 0.85769056 1.3636958 2.416104 -1.2067281 -1959.741 0 1973100 -1959.741 -1959.741 2.5608066 4.470678 1.202647 2.0090948 -1959.741 0 1973200 -1959.741 -1959.741 0.13762397 -0.14441963 0.3505951 0.20669643 -1959.741 0 1973300 -1959.741 -1959.741 0.099594106 0.0011809375 0.034023951 0.26357743 -1959.741 0 1973400 -1959.741 -1959.741 -0.0081854732 -0.032459878 -0.00032096264 0.0082244212 -1959.741 0 1973444 -1959.741 -1959.741 4.1645268e-05 4.5724841e-05 -0.00015633259 0.00023554355 -1959.741 0 Loop time of 2.36212 on 1 procs for 771 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 = -1959.7262805 -1959.74095351 -1959.74095351 Force two-norm initial, final = 7.02751 1.08427e-06 Force max component initial, final = 6.72481 2.17742e-07 Final line search alpha, max atom move = 1 2.17742e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8464 | 1.8464 | 1.8464 | 0.0 | 78.17 Neigh | 0.1958 | 0.1958 | 0.1958 | 0.0 | 8.29 Comm | 0.084135 | 0.084135 | 0.084135 | 0.0 | 3.56 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.04 Other | | 0.2345 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 1973444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973444 -1959.5128 -1959.5128 1372.3049 -494.01882 -54.838608 4665.7722 -1959.5128 0 1973500 -1959.5181 -1959.5181 -61.192909 -122.24475 -38.097382 -23.236592 -1959.5181 0 1973600 -1959.5183 -1959.5183 -30.625694 -37.79481 -91.446197 37.363924 -1959.5183 0 1973700 -1959.5183 -1959.5183 0.48902147 -0.012236826 0.35356616 1.1257351 -1959.5183 0 1973800 -1959.5183 -1959.5183 -0.84858084 -0.3460597 -1.8028171 -0.39686577 -1959.5183 0 1973900 -1959.5183 -1959.5183 0.38670767 -0.028683208 1.0041174 0.18468877 -1959.5183 0 1974000 -1959.5183 -1959.5183 0.11823113 0.30523315 -0.062284096 0.11174433 -1959.5183 0 1974068 -1959.5183 -1959.5183 -0.051399022 -0.26274012 -0.015737371 0.12428042 -1959.5183 0 Loop time of 2.29757 on 1 procs for 624 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 = -1959.51276076 -1959.51828237 -1959.51828237 Force two-norm initial, final = 4.25741 0.000298693 Force max component initial, final = 4.06628 0.000229009 Final line search alpha, max atom move = 1 0.000229009 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7909 | 1.7909 | 1.7909 | 0.0 | 77.95 Neigh | 0.19344 | 0.19344 | 0.19344 | 0.0 | 8.42 Comm | 0.082962 | 0.082962 | 0.082962 | 0.0 | 3.61 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.04 Other | | 0.229 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974068 -1959.4304 -1959.4304 604.37541 -40.636485 -28.636003 1882.3987 -1959.4304 0 1974100 -1959.4312 -1959.4312 -22.460583 -40.194592 34.170767 -61.357923 -1959.4312 0 1974200 -1959.4313 -1959.4313 3.343545 5.1406417 6.5528366 -1.6628434 -1959.4313 0 1974300 -1959.4313 -1959.4313 -0.0055733486 0.74251353 -0.37185697 -0.38737661 -1959.4313 0 1974400 -1959.4313 -1959.4313 -0.29080254 0.085944416 -0.88484534 -0.07350669 -1959.4313 0 1974500 -1959.4313 -1959.4313 0.36650791 0.7288192 0.47170195 -0.10099743 -1959.4313 0 1974600 -1959.4313 -1959.4313 0.22972175 0.2363061 0.2960039 0.15685526 -1959.4313 0 1974700 -1959.4313 -1959.4313 0.13026662 0.012204266 0.12922661 0.24936898 -1959.4313 0 1974800 -1959.4313 -1959.4313 -0.018659057 -0.039840325 -0.067377634 0.051240789 -1959.4313 0 1974874 -1959.4313 -1959.4313 -0.019039904 0.06330086 -0.15215184 0.031731265 -1959.4313 0 Loop time of 2.83541 on 1 procs for 806 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 = -1959.43039636 -1959.43127567 -1959.43127567 Force two-norm initial, final = 1.70533 0.000153622 Force max component initial, final = 1.64072 0.000132623 Final line search alpha, max atom move = 1 0.000132623 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1941 | 2.1941 | 2.1941 | 0.0 | 77.38 Neigh | 0.17698 | 0.17698 | 0.17698 | 0.0 | 6.24 Comm | 0.15546 | 0.15546 | 0.15546 | 0.0 | 5.48 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.04 Other | | 0.3074 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974874 -1959.4777 -1959.4777 -298.62947 81.780183 -4.4256377 -973.24296 -1959.4777 0 1974900 -1959.4779 -1959.4779 10.373552 59.177748 91.811456 -119.86855 -1959.4779 0 1975000 -1959.478 -1959.478 0.90453929 2.5519689 0.23595672 -0.074307803 -1959.478 0 1975100 -1959.478 -1959.478 -0.0024641087 0.04342432 -0.25105014 0.2002335 -1959.478 0 1975200 -1959.478 -1959.478 0.20329283 0.22204861 0.12729556 0.2605343 -1959.478 0 1975300 -1959.478 -1959.478 -0.00027650811 0.0005633129 -0.00089428587 -0.00049855137 -1959.478 0 1975400 -1959.478 -1959.478 -0.00020138099 -0.00018539017 -0.00025322126 -0.00016553154 -1959.478 0 1975500 -1959.478 -1959.478 -4.2017774e-08 5.7760682e-07 -2.4855574e-07 -4.551044e-07 -1959.478 0 1975600 -1959.478 -1959.478 -6.2659154e-08 -1.525682e-07 1.2181359e-07 -1.5722285e-07 -1959.478 0 1975662 -1959.478 -1959.478 2.0218648e-08 4.5514278e-08 2.2992055e-08 -7.8503879e-09 -1959.478 0 Loop time of 2.17669 on 1 procs for 788 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 = -1959.47772671 -1959.4779688 -1959.4779688 Force two-norm initial, final = 0.884878 5.08788e-11 Force max component initial, final = 0.848329 3.96716e-11 Final line search alpha, max atom move = 1 3.96716e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7503 | 1.7503 | 1.7503 | 0.0 | 80.41 Neigh | 0.097969 | 0.097969 | 0.097969 | 0.0 | 4.50 Comm | 0.0595 | 0.0595 | 0.0595 | 0.0 | 2.73 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.05 Other | | 0.2675 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 1975662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975662 -1959.6546 -1959.6546 -1125.247 303.28692 -24.097857 -3654.9301 -1959.6546 0 1975700 -1959.658 -1959.658 -47.935823 151.05907 -127.19884 -167.66769 -1959.658 0 1975800 -1959.6582 -1959.6582 27.955762 104.33302 -37.42374 16.958008 -1959.6582 0 1975900 -1959.6582 -1959.6582 -0.61149045 3.9715748 0.70072059 -6.5067667 -1959.6582 0 1976000 -1959.6582 -1959.6582 0.038954469 -0.72828047 0.4010148 0.44412907 -1959.6582 0 1976100 -1959.6582 -1959.6582 0.53554287 0.92267497 0.35539359 0.32856004 -1959.6582 0 1976200 -1959.6582 -1959.6582 -0.091130865 -0.061459492 -0.19595142 -0.015981683 -1959.6582 0 1976300 -1959.6582 -1959.6582 -0.0033201188 -0.12184379 0.080110249 0.031773185 -1959.6582 0 1976400 -1959.6582 -1959.6582 0.00082901455 -0.00049749754 -0.0013018975 0.0042864387 -1959.6582 0 1976413 -1959.6582 -1959.6582 -0.0071308427 -0.0053662623 -0.0068012321 -0.0092250337 -1959.6582 0 Loop time of 2.43777 on 1 procs for 751 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 = -1959.65462034 -1959.65820104 -1959.65820104 Force two-norm initial, final = 3.32806 1.55233e-05 Force max component initial, final = 3.18575 8.04079e-06 Final line search alpha, max atom move = 1 8.04079e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8856 | 1.8856 | 1.8856 | 0.0 | 77.35 Neigh | 0.20144 | 0.20144 | 0.20144 | 0.0 | 8.26 Comm | 0.11773 | 0.11773 | 0.11773 | 0.0 | 4.83 Output | 0.012529 | 0.012529 | 0.012529 | 0.0 | 0.51 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.05 Other | | 0.2193 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 1976413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976413 -1959.9657 -1959.9657 -2000.1532 523.26637 -66.924413 -6456.8016 -1959.9657 0 1976500 -1959.9766 -1959.9766 24.248416 -15.059434 40.236765 47.567916 -1959.9766 0 1976600 -1959.9767 -1959.9767 1.3494697 23.659717 -24.152908 4.5416005 -1959.9767 0 1976700 -1959.9767 -1959.9767 -37.171405 -27.013463 -12.170409 -72.330345 -1959.9767 0 1976800 -1959.9767 -1959.9767 -0.3122516 2.2454245 -2.4324115 -0.74976785 -1959.9767 0 1976900 -1959.9767 -1959.9767 -0.012445434 -0.088232179 -0.053945127 0.10484101 -1959.9767 0 1977000 -1959.9767 -1959.9767 -0.015821172 -0.058770658 -0.0089862622 0.020293406 -1959.9767 0 1977100 -1959.9767 -1959.9767 0.0085606954 0.011199278 0.010512815 0.0039699928 -1959.9767 0 1977200 -1959.9767 -1959.9767 5.7826518e-05 2.8380298e-05 9.0228514e-05 5.4870741e-05 -1959.9767 0 1977300 -1959.9767 -1959.9767 -8.7387973e-08 -1.4390566e-07 2.1566504e-08 -1.3982476e-07 -1959.9767 0 1977379 -1959.9767 -1959.9767 -3.5558439e-08 -4.5656814e-08 -4.6162235e-08 -1.4856268e-08 -1959.9767 0 Loop time of 2.97969 on 1 procs for 966 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 = -1959.96566928 -1959.97670834 -1959.97670834 Force two-norm initial, final = 5.86899 8.91413e-11 Force max component initial, final = 5.62742 4.02266e-11 Final line search alpha, max atom move = 1 4.02266e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.205 | 2.205 | 2.205 | 0.0 | 74.00 Neigh | 0.36553 | 0.36553 | 0.36553 | 0.0 | 12.27 Comm | 0.12417 | 0.12417 | 0.12417 | 0.0 | 4.17 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.05 Other | | 0.2832 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 168 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 : 1977379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977379 -1960.4151 -1960.4151 -2779.6217 769.47386 -86.998886 -9021.34 -1960.4151 0 1977400 -1960.4343 -1960.4343 1610.2439 1143.5305 945.2805 2741.9207 -1960.4343 0 1977500 -1960.4374 -1960.4374 -4.982458 7.0704077 14.787493 -36.805275 -1960.4374 0 1977600 -1960.4375 -1960.4375 7.2088764 2.4994332 6.3991144 12.728082 -1960.4375 0 1977700 -1960.4375 -1960.4375 -2.5099476 3.0974542 -3.2947937 -7.3325033 -1960.4375 0 1977800 -1960.4375 -1960.4375 -0.1154241 -0.7374615 0.44901907 -0.057829889 -1960.4375 0 1977900 -1960.4375 -1960.4375 -0.025004533 -0.059421819 -0.018904956 0.0033131753 -1960.4375 0 1978000 -1960.4375 -1960.4375 -0.0044285851 0.019506046 0.028478341 -0.061270143 -1960.4375 0 1978100 -1960.4375 -1960.4375 -2.175883e-05 -0.00092709966 0.00119346 -0.00033163684 -1960.4375 0 1978200 -1960.4375 -1960.4375 5.5078408e-08 3.3948208e-07 -4.6902592e-07 2.9477906e-07 -1960.4375 0 1978241 -1960.4375 -1960.4375 -1.5301576e-07 -2.3462511e-07 -1.3599208e-07 -8.8430098e-08 -1960.4375 0 Loop time of 2.44185 on 1 procs for 862 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 = -1960.4151197 -1960.43746358 -1960.43746358 Force two-norm initial, final = 8.21052 2.73145e-10 Force max component initial, final = 7.86122 2.044e-10 Final line search alpha, max atom move = 1 2.044e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8607 | 1.8607 | 1.8607 | 0.0 | 76.20 Neigh | 0.25644 | 0.25644 | 0.25644 | 0.0 | 10.50 Comm | 0.097621 | 0.097621 | 0.097621 | 0.0 | 4.00 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.04 Other | | 0.2259 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 180 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 : 1978241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978241 -1961.0097 -1961.0097 -3618.1474 895.84185 -43.506303 -11706.778 -1961.0097 0 1978300 -1961.0467 -1961.0467 -400.56317 -952.11373 -164.19052 -85.385264 -1961.0467 0 1978400 -1961.0477 -1961.0477 26.084247 32.309266 17.726228 28.217247 -1961.0477 0 1978500 -1961.0477 -1961.0477 -10.206808 -24.150213 6.8880631 -13.358275 -1961.0477 0 1978600 -1961.0477 -1961.0477 -2.0052795 1.6401265 -3.8826114 -3.7733536 -1961.0477 0 1978700 -1961.0477 -1961.0477 -0.065908359 -0.056874418 -0.11462009 -0.026230568 -1961.0477 0 1978800 -1961.0477 -1961.0477 -0.029280807 -0.046018145 -0.021172667 -0.020651609 -1961.0477 0 1978900 -1961.0477 -1961.0477 -0.00018618415 -0.00014558232 -0.00042668135 1.3711216e-05 -1961.0477 0 1979000 -1961.0477 -1961.0477 -8.549419e-06 -8.4820238e-06 4.2764785e-06 -2.1442712e-05 -1961.0477 0 1979018 -1961.0477 -1961.0477 -6.4789664e-08 -8.9295562e-08 -4.9606036e-08 -5.5467393e-08 -1961.0477 0 Loop time of 2.03093 on 1 procs for 777 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 = -1961.00968153 -1961.04770905 -1961.04770905 Force two-norm initial, final = 10.6441 1.81003e-10 Force max component initial, final = 10.1989 7.77681e-11 Final line search alpha, max atom move = 1 7.77681e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5622 | 1.5622 | 1.5622 | 0.0 | 76.92 Neigh | 0.17045 | 0.17045 | 0.17045 | 0.0 | 8.39 Comm | 0.068432 | 0.068432 | 0.068432 | 0.0 | 3.37 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.05 Other | | 0.2286 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 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 : 1979018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979018 -1961.7574 -1961.7574 -4499.6839 907.49885 -78.170782 -14328.38 -1961.7574 0 1979100 -1961.814 -1961.814 -537.15482 -1115.7864 -198.53839 -297.1397 -1961.814 0 1979200 -1961.8155 -1961.8155 -24.653638 -69.026311 22.078614 -27.013216 -1961.8155 0 1979300 -1961.8155 -1961.8155 7.3281321 21.325971 -10.204342 10.862767 -1961.8155 0 1979400 -1961.8155 -1961.8155 -1.4239712 -20.755292 7.0093806 9.4739982 -1961.8155 0 1979500 -1961.8155 -1961.8155 7.2701228 6.5843852 6.9193516 8.3066315 -1961.8155 0 1979600 -1961.8155 -1961.8155 -0.072147264 -0.028538852 -0.071038652 -0.11686429 -1961.8155 0 1979700 -1961.8155 -1961.8155 -0.0085608394 -0.0087476983 -0.0068895277 -0.010045292 -1961.8155 0 1979800 -1961.8155 -1961.8155 3.2970472e-06 1.9613596e-06 4.8936254e-06 3.0361566e-06 -1961.8155 0 1979900 -1961.8155 -1961.8155 9.7832676e-08 -1.7264375e-07 1.606583e-07 3.0548348e-07 -1961.8155 0 1979929 -1961.8155 -1961.8155 -2.3047095e-08 2.249325e-08 -2.4180801e-08 -6.7453735e-08 -1961.8155 0 Loop time of 2.81782 on 1 procs for 911 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 = -1961.75738131 -1961.81549682 -1961.81549682 Force two-norm initial, final = 13.0187 7.42495e-11 Force max component initial, final = 12.479 5.87473e-11 Final line search alpha, max atom move = 1 5.87473e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1126 | 2.1126 | 2.1126 | 0.0 | 74.97 Neigh | 0.34059 | 0.34059 | 0.34059 | 0.0 | 12.09 Comm | 0.079126 | 0.079126 | 0.079126 | 0.0 | 2.81 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.04 Other | | 0.2841 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1979929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979929 -1962.6671 -1962.6671 -5295.4593 950.34543 5.7001119 -16842.423 -1962.6671 0 1980000 -1962.7469 -1962.7469 -274.53614 -449.73795 -462.66886 88.798397 -1962.7469 0 1980100 -1962.7494 -1962.7494 109.83784 62.397158 121.43063 145.68571 -1962.7494 0 1980200 -1962.7495 -1962.7495 -8.4991158 -1.1808311 -11.567353 -12.749163 -1962.7495 0 1980300 -1962.7495 -1962.7495 -15.126526 -21.814049 -3.1192374 -20.44629 -1962.7495 0 1980400 -1962.7495 -1962.7495 -0.50927919 -0.45133886 -1.5348648 0.45836615 -1962.7495 0 1980500 -1962.7495 -1962.7495 -0.013666322 -0.0057443328 -0.0028328841 -0.032421748 -1962.7495 0 1980600 -1962.7495 -1962.7495 0.0024475919 -0.00043121214 0.0014129003 0.0063610876 -1962.7495 0 1980700 -1962.7495 -1962.7495 -2.9055815e-07 9.6094473e-08 -1.0372664e-06 6.949749e-08 -1962.7495 0 1980783 -1962.7495 -1962.7495 -6.880689e-08 -5.1056949e-08 -2.0154865e-07 4.618493e-08 -1962.7495 0 Loop time of 2.29397 on 1 procs for 854 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 = -1962.66709724 -1962.74945932 -1962.74945932 Force two-norm initial, final = 15.3036 2.36832e-10 Force max component initial, final = 14.6631 1.754e-10 Final line search alpha, max atom move = 1 1.754e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6934 | 1.6934 | 1.6934 | 0.0 | 73.82 Neigh | 0.32335 | 0.32335 | 0.32335 | 0.0 | 14.10 Comm | 0.066127 | 0.066127 | 0.066127 | 0.0 | 2.88 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.05 Other | | 0.2097 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 1980783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980783 -1963.7469 -1963.7469 -6160.4572 792.7573 14.239847 -19288.369 -1963.7469 0 1980800 -1963.8402 -1963.8402 -844.27982 -1835.9274 1502.5008 -2199.4129 -1963.8402 0 1980900 -1963.8571 -1963.8571 -62.458426 298.82141 41.618666 -527.81535 -1963.8571 0 1981000 -1963.8573 -1963.8573 -42.70083 -56.014808 -71.698523 -0.3891579 -1963.8573 0 1981100 -1963.8573 -1963.8573 -4.4429218 -2.7009054 -9.4559909 -1.1718689 -1963.8573 0 1981200 -1963.8573 -1963.8573 -1.1317068 -1.3173369 -0.64094793 -1.4368355 -1963.8573 0 1981300 -1963.8573 -1963.8573 0.35379699 0.49855075 0.71733222 -0.15449199 -1963.8573 0 1981317 -1963.8573 -1963.8573 -0.35639569 -0.39134319 -0.86017441 0.18233053 -1963.8573 0 Loop time of 2.31357 on 1 procs for 534 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.74686255 -1963.85732797 -1963.85732797 Force two-norm initial, final = 17.5215 0.000939375 Force max component initial, final = 16.7851 0.000748202 Final line search alpha, max atom move = 1 0.000748202 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4543 | 1.4543 | 1.4543 | 0.0 | 62.86 Neigh | 0.50342 | 0.50342 | 0.50342 | 0.0 | 21.76 Comm | 0.10561 | 0.10561 | 0.10561 | 0.0 | 4.56 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.03 Other | | 0.2492 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59973 ave 59973 max 59973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59973 Ave neighs/atom = 517.009 Neighbor list builds = 214 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 : 1981317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981317 -1964.9999 -1964.9999 -7085.6234 415.1815 74.540351 -21746.592 -1964.9999 0 1981400 -1965.1397 -1965.1397 -2050.6403 -1066.1421 729.82942 -5815.6082 -1965.1397 0 1981500 -1965.1418 -1965.1418 -36.167735 18.508006 -52.63459 -74.376621 -1965.1418 0 1981600 -1965.1418 -1965.1418 -2.1217284 -16.346791 -1.3463413 11.327947 -1965.1418 0 1981700 -1965.1419 -1965.1419 -11.708206 -24.260103 1.7427961 -12.607312 -1965.1419 0 1981800 -1965.1419 -1965.1419 1.8732426 5.6014214 1.3963686 -1.3780621 -1965.1419 0 1981900 -1965.1419 -1965.1419 -0.24263917 -0.88277428 0.63193377 -0.47707701 -1965.1419 0 1982000 -1965.1419 -1965.1419 0.00035876073 0.12286674 -0.0033827682 -0.11840769 -1965.1419 0 1982100 -1965.1419 -1965.1419 0.0021010103 0.0015989402 0.0031922003 0.0015118906 -1965.1419 0 1982200 -1965.1419 -1965.1419 -0.00035905298 0.00012080162 -0.0014710542 0.00027309363 -1965.1419 0 1982300 -1965.1419 -1965.1419 5.1363039e-07 2.8088958e-06 1.6286668e-06 -2.8966714e-06 -1965.1419 0 1982378 -1965.1419 -1965.1419 2.4864593e-08 -3.3544448e-09 7.9135897e-08 -1.1876736e-09 -1965.1419 0 Loop time of 4.12599 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 = -1964.99992304 -1965.14185262 -1965.14185262 Force two-norm initial, final = 19.7387 9.38048e-11 Force max component initial, final = 18.9147 6.87958e-11 Final line search alpha, max atom move = 1 6.87958e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9983 | 2.9983 | 2.9983 | 0.0 | 72.67 Neigh | 0.57586 | 0.57586 | 0.57586 | 0.0 | 13.96 Comm | 0.14985 | 0.14985 | 0.14985 | 0.0 | 3.63 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.04 Other | | 0.4001 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 252 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 : 1982378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982378 -1966.4221 -1966.4221 -7786.1238 -83.346768 211.10297 -23486.128 -1966.4221 0 1982400 -1966.5776 -1966.5776 -3840.3045 -3067.9666 -1531.4672 -6921.4797 -1966.5776 0 1982500 -1966.5932 -1966.5932 265.16161 489.98708 85.475901 220.02184 -1966.5932 0 1982600 -1966.5937 -1966.5937 -22.610626 -74.452066 -55.28378 61.903969 -1966.5937 0 1982700 -1966.5937 -1966.5937 -2.7717167 10.940236 -9.3385078 -9.9168785 -1966.5937 0 1982800 -1966.5937 -1966.5937 -0.88300407 -0.896922 -0.62035904 -1.1317312 -1966.5937 0 1982900 -1966.5937 -1966.5937 0.010843608 -0.18711919 -0.12813356 0.34778358 -1966.5937 0 1983000 -1966.5937 -1966.5937 0.0049435384 0.01234717 0.018546206 -0.01606276 -1966.5937 0 1983100 -1966.5937 -1966.5937 0.0053527532 0.0051873787 0.0053715863 0.0054992944 -1966.5937 0 1983130 -1966.5937 -1966.5937 -1.0671127e-05 -0.00058333546 0.00071145225 -0.00016013017 -1966.5937 0 Loop time of 2.65526 on 1 procs for 752 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 = -1966.42212084 -1966.59369753 -1966.59369753 Force two-norm initial, final = 21.3413 8.1553e-07 Force max component initial, final = 20.4161 6.18116e-07 Final line search alpha, max atom move = 1 6.18116e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.858 | 1.858 | 1.858 | 0.0 | 69.97 Neigh | 0.42804 | 0.42804 | 0.42804 | 0.0 | 16.12 Comm | 0.1301 | 0.1301 | 0.1301 | 0.0 | 4.90 Output | 0.014037 | 0.014037 | 0.014037 | 0.0 | 0.53 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.04 Other | | 0.224 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 1983130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983130 -1967.9851 -1967.9851 -8343.3007 -786.09728 496.15538 -24739.96 -1967.9851 0 1983200 -1968.1751 -1968.1751 763.04881 -423.01281 1751.6921 960.46715 -1968.1751 0 1983300 -1968.1801 -1968.1801 54.539167 -10.862347 124.09729 50.382554 -1968.1801 0 1983400 -1968.1802 -1968.1802 2.3962121 -24.348093 10.569706 20.967024 -1968.1802 0 1983500 -1968.1802 -1968.1802 -17.931699 -95.735616 48.412393 -6.4718745 -1968.1802 0 1983600 -1968.1802 -1968.1802 2.9794507 -0.15184995 5.899662 3.19054 -1968.1802 0 1983700 -1968.1802 -1968.1802 -0.0062209539 -0.17958 -0.072305506 0.23322265 -1968.1802 0 1983800 -1968.1802 -1968.1802 -0.0017358011 -0.038723494 -0.07967432 0.11319041 -1968.1802 0 1983900 -1968.1802 -1968.1802 -0.017903089 0.064030818 -0.00049459014 -0.11724549 -1968.1802 0 1984000 -1968.1802 -1968.1802 0.00030893461 0.0044517447 0.002611649 -0.0061365899 -1968.1802 0 1984100 -1968.1802 -1968.1802 0.00089339728 0.0007377535 0.0026433762 -0.00070093791 -1968.1802 0 1984200 -1968.1802 -1968.1802 1.8550298e-05 -7.9614559e-06 2.30002e-05 4.061215e-05 -1968.1802 0 1984300 -1968.1802 -1968.1802 -8.4252783e-08 -7.164876e-07 -1.7017649e-07 6.3390574e-07 -1968.1802 0 1984311 -1968.1802 -1968.1802 -3.9482596e-08 -3.289725e-08 -8.6351946e-08 8.014091e-10 -1968.1802 0 Loop time of 4.78523 on 1 procs for 1181 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 = -1967.98510377 -1968.18021545 -1968.18021545 Force two-norm initial, final = 22.5122 1.45515e-10 Force max component initial, final = 21.4929 7.49752e-11 Final line search alpha, max atom move = 1 7.49752e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4193 | 3.4193 | 3.4193 | 0.0 | 71.46 Neigh | 0.64945 | 0.64945 | 0.64945 | 0.0 | 13.57 Comm | 0.28746 | 0.28746 | 0.28746 | 0.0 | 6.01 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Modify | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.04 Other | | 0.4267 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 Neighbor list builds = 256 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 : 1984311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984311 -1969.6302 -1969.6302 -8629.272 -1704.4405 906.40249 -25089.778 -1969.6302 0 1984400 -1969.8305 -1969.8305 9.3633977 163.18657 18.306033 -153.40241 -1969.8305 0 1984500 -1969.8335 -1969.8335 -42.032498 13.855198 -183.66945 43.716755 -1969.8335 0 1984600 -1969.8335 -1969.8335 -4.5304975 -3.9605676 -6.7411859 -2.8897391 -1969.8335 0 1984700 -1969.8335 -1969.8335 0.62243644 27.42882 -14.778991 -10.78252 -1969.8335 0 1984800 -1969.8335 -1969.8335 1.5665473 1.0029062 -1.4017431 5.0984789 -1969.8335 0 1984900 -1969.8335 -1969.8335 2.1023845 3.6414728 -0.56927596 3.2349568 -1969.8335 0 1985000 -1969.8335 -1969.8335 0.036231095 0.096781797 -0.016850966 0.028762454 -1969.8335 0 1985027 -1969.8335 -1969.8335 0.0474445 0.070771206 0.12055222 -0.04898993 -1969.8335 0 Loop time of 2.78003 on 1 procs for 716 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 = -1969.63023169 -1969.83352698 -1969.83352698 Force two-norm initial, final = 22.8868 0.00015516 Force max component initial, final = 21.7831 0.000104602 Final line search alpha, max atom move = 1 0.000104602 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7495 | 1.7495 | 1.7495 | 0.0 | 62.93 Neigh | 0.59229 | 0.59229 | 0.59229 | 0.0 | 21.31 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 4.30 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.04 Other | | 0.3174 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 234 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 : 1985027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985027 -1971.247 -1971.247 -8236.9297 -2872.3601 1669.9973 -23508.426 -1971.247 0 1985100 -1971.4246 -1971.4246 346.40081 142.4207 571.20741 325.57432 -1971.4246 0 1985200 -1971.4303 -1971.4303 -61.252738 -24.326982 -128.58119 -30.850037 -1971.4303 0 1985300 -1971.4304 -1971.4304 -11.84051 -24.756708 -6.112739 -4.6520819 -1971.4304 0 1985400 -1971.4304 -1971.4304 -14.932572 -22.446683 -11.79465 -10.556384 -1971.4304 0 1985500 -1971.4304 -1971.4304 -16.941799 -19.557127 -20.286988 -10.981281 -1971.4304 0 1985600 -1971.4304 -1971.4304 -0.076994494 -0.40512848 -0.083065799 0.25721079 -1971.4304 0 1985700 -1971.4304 -1971.4304 -0.0069439692 -0.0037328142 -0.0082982895 -0.0088008041 -1971.4304 0 1985800 -1971.4304 -1971.4304 8.0739326e-06 7.3491957e-06 7.4130051e-06 9.4595969e-06 -1971.4304 0 1985822 -1971.4304 -1971.4304 -2.1123477e-06 -1.8571364e-06 -2.457304e-06 -2.0226028e-06 -1971.4304 0 Loop time of 3.22282 on 1 procs for 795 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 = -1971.24703817 -1971.43038887 -1971.43038887 Force two-norm initial, final = 21.6147 3.21936e-09 Force max component initial, final = 20.3974 2.13083e-09 Final line search alpha, max atom move = 1 2.13083e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3821 | 2.3821 | 2.3821 | 0.0 | 73.91 Neigh | 0.48436 | 0.48436 | 0.48436 | 0.0 | 15.03 Comm | 0.10983 | 0.10983 | 0.10983 | 0.0 | 3.41 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.04 Other | | 0.2451 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60210 Ave neighs/atom = 519.052 Neighbor list builds = 232 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 : 1985822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985822 -1972.6668 -1972.6668 -7128.8087 -4200.8456 2729.7774 -19915.358 -1972.6668 0 1985900 -1972.7971 -1972.7971 -162.85219 -121.36892 -142.67022 -224.51744 -1972.7971 0 1986000 -1972.7988 -1972.7988 94.759801 146.80611 124.59171 12.881582 -1972.7988 0 1986100 -1972.7988 -1972.7988 -4.774813 -2.8125413 -0.57269096 -10.939207 -1972.7988 0 1986200 -1972.7988 -1972.7988 -14.435619 -33.769436 -7.0763669 -2.4610542 -1972.7988 0 1986300 -1972.7988 -1972.7988 1.5418942 3.4056047 2.3019293 -1.0818515 -1972.7988 0 1986400 -1972.7988 -1972.7988 -0.060838821 -0.24152783 0.15100538 -0.091994017 -1972.7988 0 1986494 -1972.7988 -1972.7988 -0.0011065443 -0.0097418391 -0.0024876617 0.0089098679 -1972.7988 0 Loop time of 1.56287 on 1 procs for 672 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 = -1972.66681021 -1972.79883716 -1972.79883716 Force two-norm initial, final = 18.6791 4.94411e-05 Force max component initial, final = 17.2699 9.07014e-06 Final line search alpha, max atom move = 1 9.07014e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 68.12 Neigh | 0.28415 | 0.28415 | 0.28415 | 0.0 | 18.18 Comm | 0.068362 | 0.068362 | 0.068362 | 0.0 | 4.37 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.06 Other | | 0.1446 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 1986494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986494 -1973.6874 -1973.6874 -5328.9888 -5633.1507 3877.8767 -14231.692 -1973.6874 0 1986500 -1973.7313 -1973.7313 -1728.2003 -2859.0127 -1061.7996 -1263.7885 -1973.7313 0 1986600 -1973.7521 -1973.7521 -39.535688 162.88686 -195.15312 -86.340813 -1973.7521 0 1986700 -1973.7525 -1973.7525 3.8407368 9.311645 25.410863 -23.200298 -1973.7525 0 1986800 -1973.7525 -1973.7525 18.417914 8.0460212 24.005446 23.202275 -1973.7525 0 1986900 -1973.7525 -1973.7525 3.6668803 4.0227229 6.5554565 0.42246133 -1973.7525 0 1987000 -1973.7525 -1973.7525 -0.001019442 -0.022421511 0.0095276846 0.0098355 -1973.7525 0 1987100 -1973.7525 -1973.7525 0.024218084 0.017548527 0.024389188 0.030716537 -1973.7525 0 1987198 -1973.7525 -1973.7525 -6.6402875e-05 -0.0002757594 0.0001025626 -2.6011828e-05 -1973.7525 0 Loop time of 1.62485 on 1 procs for 704 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 = -1973.6874244 -1973.75248814 -1973.75248814 Force two-norm initial, final = 14.26 2.57451e-07 Force max component initial, final = 12.3355 2.38969e-07 Final line search alpha, max atom move = 1 2.38969e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0837 | 1.0837 | 1.0837 | 0.0 | 66.70 Neigh | 0.29167 | 0.29167 | 0.29167 | 0.0 | 17.95 Comm | 0.054745 | 0.054745 | 0.054745 | 0.0 | 3.37 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.05 Other | | 0.1937 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 1987198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987198 -1974.1622 -1974.1622 -2347.981 -6083.7623 5285.6901 -6245.871 -1974.1622 0 1987200 -1974.1641 -1974.1641 -916.94275 -848.00315 -1551.9084 -350.91673 -1974.1641 0 1987300 -1974.1757 -1974.1757 -5.1293943 3.0161489 -3.0666771 -15.337655 -1974.1757 0 1987400 -1974.1757 -1974.1757 3.2874412 5.8551021 50.605227 -46.598006 -1974.1757 0 1987500 -1974.1757 -1974.1757 -1.4458499 3.7046267 -8.9788623 0.93668605 -1974.1757 0 1987600 -1974.1757 -1974.1757 1.7557871 10.148804 0.14719133 -5.028634 -1974.1757 0 1987700 -1974.1757 -1974.1757 -0.041018366 0.21122959 0.033994093 -0.36827878 -1974.1757 0 1987800 -1974.1757 -1974.1757 -0.00019154419 0.00017885123 -0.00098313083 0.00022964703 -1974.1757 0 1987900 -1974.1757 -1974.1757 -5.0282683e-05 -6.6319954e-05 1.5019011e-05 -9.9547105e-05 -1974.1757 0 1988000 -1974.1757 -1974.1757 3.3308947e-07 3.7317005e-07 -4.2019424e-07 1.0462926e-06 -1974.1757 0 1988055 -1974.1757 -1974.1757 5.6768786e-08 9.8783274e-08 5.3525262e-08 1.7997821e-08 -1974.1757 0 Loop time of 1.59299 on 1 procs for 857 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 = -1974.16221998 -1974.17574424 -1974.17574424 Force two-norm initial, final = 9.01848 1.22618e-10 Force max component initial, final = 5.41196 8.56012e-11 Final line search alpha, max atom move = 1 8.56012e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 74.88 Neigh | 0.20855 | 0.20855 | 0.20855 | 0.0 | 13.09 Comm | 0.05599 | 0.05599 | 0.05599 | 0.0 | 3.51 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.07 Other | | 0.1343 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 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 : 1988055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988055 -1974.0862 -1974.0862 495.32698 -6140.7745 6228.4386 1398.3168 -1974.0862 0 1988100 -1974.0881 -1974.0881 118.10651 188.54527 108.32542 57.448862 -1974.0881 0 1988200 -1974.0882 -1974.0882 7.1045785 6.4149619 7.2003647 7.6984089 -1974.0882 0 1988300 -1974.0882 -1974.0882 0.6601849 -2.8780394 5.9712874 -1.1126933 -1974.0882 0 1988400 -1974.0882 -1974.0882 1.6458144 2.3044764 -0.2476862 2.880653 -1974.0882 0 1988500 -1974.0882 -1974.0882 -0.0035753853 -0.018055572 0.012182363 -0.0048529472 -1974.0882 0 1988526 -1974.0882 -1974.0882 -0.0040949004 -0.0051287384 -0.0025457979 -0.0046101649 -1974.0882 0 Loop time of 1.31779 on 1 procs for 471 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 = -1974.086171 -1974.08815949 -1974.08815949 Force two-norm initial, final = 7.6848 7.60268e-06 Force max component initial, final = 5.39614 4.4447e-06 Final line search alpha, max atom move = 1 4.4447e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 78.00 Neigh | 0.093391 | 0.093391 | 0.093391 | 0.0 | 7.09 Comm | 0.034058 | 0.034058 | 0.034058 | 0.0 | 2.58 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.05 Other | | 0.1616 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 1988526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988526 -1974.3478 -1974.3478 -1467.4345 -262.39238 -188.65471 -3951.2564 -1974.3478 0 1988600 -1974.3526 -1974.3526 -109.30337 -129.63024 -61.08752 -137.19236 -1974.3526 0 1988700 -1974.3527 -1974.3527 0.77759184 95.910432 -227.75656 134.17891 -1974.3527 0 1988800 -1974.3527 -1974.3527 -0.55550194 0.35815287 0.53706304 -2.5617217 -1974.3527 0 1988900 -1974.3527 -1974.3527 0.0081173196 0.17935384 -0.26873772 0.11373583 -1974.3527 0 1989000 -1974.3527 -1974.3527 -0.21422221 -0.18164202 -0.26553055 -0.19549406 -1974.3527 0 1989100 -1974.3527 -1974.3527 -0.0090198132 -0.086831675 0.027853906 0.03191833 -1974.3527 0 1989200 -1974.3527 -1974.3527 0.031058712 0.041786738 0.016825479 0.034563919 -1974.3527 0 1989300 -1974.3527 -1974.3527 -0.00016091925 0.00032792046 0.00022718132 -0.0010378595 -1974.3527 0 1989400 -1974.3527 -1974.3527 2.9462217e-10 8.7113201e-09 1.1705954e-08 -1.9533408e-08 -1974.3527 0 1989443 -1974.3527 -1974.3527 7.1397155e-08 1.2715302e-07 5.048578e-08 3.655267e-08 -1974.3527 0 Loop time of 3.17589 on 1 procs for 917 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 = -1974.34775555 -1974.35268982 -1974.35268982 Force two-norm initial, final = 3.62202 1.4708e-10 Force max component initial, final = 3.42335 1.10155e-10 Final line search alpha, max atom move = 1 1.10155e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.382 | 2.382 | 2.382 | 0.0 | 75.00 Neigh | 0.25654 | 0.25654 | 0.25654 | 0.0 | 8.08 Comm | 0.093928 | 0.093928 | 0.093928 | 0.0 | 2.96 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.04 Other | | 0.442 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 134 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 : 1989443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989443 -1973.9271 -1973.9271 2414.3805 -5922.4818 6762.8208 6402.8024 -1973.9271 0 1989500 -1973.9401 -1973.9401 -308.96835 333.47328 -480.22911 -780.14921 -1973.9401 0 1989600 -1973.9406 -1973.9406 -7.0323267 -32.155531 21.295383 -10.236832 -1973.9406 0 1989700 -1973.9406 -1973.9406 3.0593649 4.9147423 11.163459 -6.9001064 -1973.9406 0 1989800 -1973.9406 -1973.9406 3.1457166 0.88564906 3.223343 5.3281578 -1973.9406 0 1989900 -1973.9406 -1973.9406 0.0099744779 0.026046743 0.018049083 -0.014172392 -1973.9406 0 1990000 -1973.9406 -1973.9406 0.00048401272 0.0062111774 -0.0029399218 -0.0018192174 -1973.9406 0 1990051 -1973.9406 -1973.9406 -0.00031488168 -0.0081385559 0.0029272329 0.0042666779 -1973.9406 0 Loop time of 1.87963 on 1 procs for 608 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.92713809 -1973.94061675 -1973.94061675 Force two-norm initial, final = 9.74206 8.43021e-06 Force max component initial, final = 5.85879 7.05342e-06 Final line search alpha, max atom move = 1 7.05342e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2978 | 1.2978 | 1.2978 | 0.0 | 69.05 Neigh | 0.29854 | 0.29854 | 0.29854 | 0.0 | 15.88 Comm | 0.083929 | 0.083929 | 0.083929 | 0.0 | 4.47 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.04 Other | | 0.1984 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 132 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 : 1990051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990051 -1973.2885 -1973.2885 3913.158 -4829.4756 6539.3301 10029.619 -1973.2885 0 1990100 -1973.3169 -1973.3169 -2231.0822 -1328.1206 -3381.7277 -1983.3984 -1973.3169 0 1990200 -1973.3179 -1973.3179 -21.98281 -63.90258 -37.847143 35.801292 -1973.3179 0 1990300 -1973.3179 -1973.3179 -1.3222642 1.5130228 0.39541545 -5.8752308 -1973.3179 0 1990400 -1973.3179 -1973.3179 -6.8336754 20.506621 -15.344555 -25.663092 -1973.3179 0 1990500 -1973.3179 -1973.3179 -1.4000035 -1.7408389 0.97150511 -3.4306768 -1973.3179 0 1990600 -1973.3179 -1973.3179 0.004260259 0.013280937 0.021162747 -0.021662907 -1973.3179 0 1990700 -1973.3179 -1973.3179 -0.001196346 -0.0063098747 -0.012975511 0.015696347 -1973.3179 0 1990800 -1973.3179 -1973.3179 0.00025934507 0.00017977193 0.00018527256 0.00041299072 -1973.3179 0 1990879 -1973.3179 -1973.3179 -7.0498885e-07 -9.4059379e-07 -7.8386006e-07 -3.905127e-07 -1973.3179 0 Loop time of 1.97476 on 1 procs for 828 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 = -1973.28854644 -1973.31794245 -1973.31794245 Force two-norm initial, final = 11.5486 1.14107e-09 Force max component initial, final = 8.69001 8.15308e-10 Final line search alpha, max atom move = 1 8.15308e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4532 | 1.4532 | 1.4532 | 0.0 | 73.59 Neigh | 0.24763 | 0.24763 | 0.24763 | 0.0 | 12.54 Comm | 0.067336 | 0.067336 | 0.067336 | 0.0 | 3.41 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.06 Other | | 0.2052 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60346 ave 60346 max 60346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60346 Ave neighs/atom = 520.224 Neighbor list builds = 224 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 : 1990879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990879 -1972.6053 -1972.6053 4264.8687 -4111.8069 5808.5922 11097.821 -1972.6053 0 1990900 -1972.6366 -1972.6366 996.35234 758.57015 3164.0476 -933.56071 -1972.6366 0 1991000 -1972.6402 -1972.6402 18.630083 8.8439748 26.398993 20.647282 -1972.6402 0 1991100 -1972.6403 -1972.6403 11.261595 22.793895 11.677664 -0.68677287 -1972.6403 0 1991200 -1972.6403 -1972.6403 0.43929159 2.8756886 -0.032088255 -1.5257256 -1972.6403 0 1991300 -1972.6403 -1972.6403 1.5417537 4.9767968 -7.3348522 6.9833165 -1972.6403 0 1991400 -1972.6403 -1972.6403 0.1303018 0.54256875 0.57940404 -0.7310674 -1972.6403 0 1991500 -1972.6403 -1972.6403 -0.03722138 -0.31662135 0.35000702 -0.14504981 -1972.6403 0 1991597 -1972.6403 -1972.6403 -0.00051124473 0.00044265951 -0.00018324008 -0.0017931536 -1972.6403 0 Loop time of 2.06513 on 1 procs for 718 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 = -1972.6053193 -1972.64027567 -1972.64027567 Force two-norm initial, final = 11.8512 3.14408e-06 Force max component initial, final = 9.61756 1.5539e-06 Final line search alpha, max atom move = 1 1.5539e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3449 | 1.3449 | 1.3449 | 0.0 | 65.12 Neigh | 0.41632 | 0.41632 | 0.41632 | 0.0 | 20.16 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 5.12 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.04 Other | | 0.1971 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60258 ave 60258 max 60258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60258 Ave neighs/atom = 519.466 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 : 1991597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991597 -1971.9838 -1971.9838 3889.3646 -3256.68 4713.8061 10210.968 -1971.9838 0 1991600 -1971.9877 -1971.9877 3648.544 1614.8585 804.41235 8526.361 -1971.9877 0 1991700 -1972.0132 -1972.0132 -96.623545 14.808587 -26.965705 -277.71352 -1972.0132 0 1991800 -1972.0133 -1972.0133 -20.634086 -50.144436 -1.8083477 -9.9494733 -1972.0133 0 1991900 -1972.0133 -1972.0133 -8.2270506 -12.289863 -1.6456911 -10.745598 -1972.0133 0 1992000 -1972.0133 -1972.0133 25.593725 33.453034 42.297607 1.0305341 -1972.0133 0 1992100 -1972.0133 -1972.0133 0.2043232 0.063853918 0.3860231 0.16309258 -1972.0133 0 1992200 -1972.0133 -1972.0133 0.21605947 -0.0083392924 0.49448986 0.16202784 -1972.0133 0 1992300 -1972.0133 -1972.0133 0.096914907 1.0716396 -0.097893359 -0.68300155 -1972.0133 0 1992400 -1972.0133 -1972.0133 0.0001247046 0.00023487255 0.00021113042 -7.1889171e-05 -1972.0133 0 1992500 -1972.0133 -1972.0133 -3.1935612e-05 -7.3851859e-05 5.5999215e-05 -7.7954192e-05 -1972.0133 0 1992600 -1972.0133 -1972.0133 1.4987059e-07 2.7765192e-07 -2.4339715e-07 4.15357e-07 -1972.0133 0 1992664 -1972.0133 -1972.0133 -5.3793434e-08 -7.4738564e-08 2.9109811e-08 -1.1575155e-07 -1972.0133 0 Loop time of 2.89144 on 1 procs for 1067 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 = -1971.98378461 -1972.013281 -1972.013281 Force two-norm initial, final = 10.5593 1.23798e-10 Force max component initial, final = 8.8511 1.00332e-10 Final line search alpha, max atom move = 1 1.00332e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2821 | 2.2821 | 2.2821 | 0.0 | 78.93 Neigh | 0.20057 | 0.20057 | 0.20057 | 0.0 | 6.94 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 3.66 Output | 0.012487 | 0.012487 | 0.012487 | 0.0 | 0.43 Modify | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.05 Other | | 0.2891 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60202 ave 60202 max 60202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60202 Ave neighs/atom = 518.983 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 : 1992664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992664 -1971.4788 -1971.4788 3183.1655 -2376.6376 3578.293 8347.8409 -1971.4788 0 1992700 -1971.4972 -1971.4972 -27.319084 361.98826 -444.107 0.16149068 -1971.4972 0 1992800 -1971.4985 -1971.4985 91.698257 165.36169 91.900041 17.833036 -1971.4985 0 1992900 -1971.4986 -1971.4986 6.8874716 12.283041 0.68816352 7.6912109 -1971.4986 0 1993000 -1971.4986 -1971.4986 -0.99347988 -10.710184 8.031177 -0.30143244 -1971.4986 0 1993100 -1971.4986 -1971.4986 -0.29467459 -0.6867271 0.32560159 -0.52289824 -1971.4986 0 1993200 -1971.4986 -1971.4986 -0.099865858 -0.40491967 -0.20226343 0.30758553 -1971.4986 0 1993300 -1971.4986 -1971.4986 0.0055826985 0.042976151 0.0027699855 -0.028998041 -1971.4986 0 1993400 -1971.4986 -1971.4986 9.752661e-05 -0.00014488222 -0.00099140734 0.0014288694 -1971.4986 0 1993500 -1971.4986 -1971.4986 2.0049031e-07 2.2796591e-07 2.7644685e-07 9.7058184e-08 -1971.4986 0 1993584 -1971.4986 -1971.4986 1.1791979e-07 7.1000065e-08 1.3841266e-07 1.4434666e-07 -1971.4986 0 Loop time of 2.6914 on 1 procs for 920 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 = -1971.47876566 -1971.49857115 -1971.49857115 Force two-norm initial, final = 8.48006 1.91386e-10 Force max component initial, final = 7.23766 1.25146e-10 Final line search alpha, max atom move = 1 1.25146e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.993 | 1.993 | 1.993 | 0.0 | 74.05 Neigh | 0.3286 | 0.3286 | 0.3286 | 0.0 | 12.21 Comm | 0.082199 | 0.082199 | 0.082199 | 0.0 | 3.05 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.04 Other | | 0.2862 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60146 ave 60146 max 60146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60146 Ave neighs/atom = 518.5 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 : 1993584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993584 -1971.123 -1971.123 2284.3007 -1586.2253 2441.968 5997.1593 -1971.123 0 1993600 -1971.1318 -1971.1318 -948.97259 -1117.581 -476.55478 -1252.782 -1971.1318 0 1993700 -1971.1331 -1971.1331 -6.8292879 7.0007005 -11.11608 -16.372484 -1971.1331 0 1993800 -1971.1331 -1971.1331 2.2711536 -0.067570804 6.17787 0.70316149 -1971.1331 0 1993900 -1971.1331 -1971.1331 0.24399384 -0.16752023 1.2534122 -0.35391049 -1971.1331 0 1994000 -1971.1331 -1971.1331 -0.13466403 -0.15417809 0.060732067 -0.31054606 -1971.1331 0 1994100 -1971.1331 -1971.1331 -0.011175295 -0.060038861 0.078508887 -0.051995911 -1971.1331 0 1994200 -1971.1331 -1971.1331 -0.0021738491 -0.0035461073 -0.0019287906 -0.0010466494 -1971.1331 0 1994300 -1971.1331 -1971.1331 0.00074849463 0.00088749974 0.00099204804 0.0003659361 -1971.1331 0 1994388 -1971.1331 -1971.1331 -1.3359948e-07 -9.9681733e-08 -9.6905177e-08 -2.0421153e-07 -1971.1331 0 Loop time of 2.12942 on 1 procs for 804 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 = -1971.12304272 -1971.13314602 -1971.13314602 Force two-norm initial, final = 6.02056 2.91422e-10 Force max component initial, final = 5.20053 1.77082e-10 Final line search alpha, max atom move = 1 1.77082e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6221 | 1.6221 | 1.6221 | 0.0 | 76.17 Neigh | 0.21711 | 0.21711 | 0.21711 | 0.0 | 10.20 Comm | 0.075335 | 0.075335 | 0.075335 | 0.0 | 3.54 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.06 Other | | 0.2134 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 Neighbor list builds = 181 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 : 1994388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994388 -1970.933 -1970.933 1202.6905 -812.18606 1229.3141 3190.9435 -1970.933 0 1994400 -1970.9354 -1970.9354 -171.0809 30.151404 -206.20576 -337.18835 -1970.9354 0 1994500 -1970.936 -1970.936 -58.261804 -85.00298 -91.336382 1.5539493 -1970.936 0 1994600 -1970.936 -1970.936 1.664882 3.4439282 1.1514425 0.39927536 -1970.936 0 1994700 -1970.936 -1970.936 0.48542285 0.21960645 0.68430971 0.55235238 -1970.936 0 1994800 -1970.936 -1970.936 0.4684878 0.68999526 1.1172843 -0.4018161 -1970.936 0 1994900 -1970.936 -1970.936 -0.015198987 0.022192329 0.028145524 -0.095934815 -1970.936 0 1995000 -1970.936 -1970.936 -0.020363095 0.017415679 0.011646967 -0.090151932 -1970.936 0 1995100 -1970.936 -1970.936 6.7419279e-05 7.9274046e-05 4.6915083e-05 7.6068708e-05 -1970.936 0 1995200 -1970.936 -1970.936 1.5349644e-06 1.5084678e-06 1.7195797e-06 1.3768456e-06 -1970.936 0 1995233 -1970.936 -1970.936 -1.0649642e-07 -1.6016039e-07 -1.2214685e-07 -3.7182018e-08 -1970.936 0 Loop time of 2.78025 on 1 procs for 845 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 = -1970.93303265 -1970.93598957 -1970.93598957 Force two-norm initial, final = 3.18009 1.99523e-10 Force max component initial, final = 2.76744 1.38917e-10 Final line search alpha, max atom move = 1 1.38917e-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 | 77.71 Neigh | 0.20612 | 0.20612 | 0.20612 | 0.0 | 7.41 Comm | 0.082996 | 0.082996 | 0.082996 | 0.0 | 2.99 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.017161 | 0.017161 | 0.017161 | 0.0 | 0.62 Other | | 0.3131 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 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 : 1995233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995233 -1970.9139 -1970.9139 110.00357 -169.20009 134.06352 365.14729 -1970.9139 0 1995300 -1970.9139 -1970.9139 2.0628571 1.9868347 1.8169446 2.3847919 -1970.9139 0 1995400 -1970.9139 -1970.9139 -0.15224555 1.2202194 -0.81850917 -0.85844691 -1970.9139 0 1995500 -1970.9139 -1970.9139 0.67562125 -0.26897693 1.3647233 0.9311174 -1970.9139 0 1995600 -1970.9139 -1970.9139 -0.014617217 -0.064604025 -0.33475523 0.3555076 -1970.9139 0 1995700 -1970.9139 -1970.9139 -0.0021166774 -0.0036333093 -0.0012061169 -0.001510606 -1970.9139 0 1995800 -1970.9139 -1970.9139 -0.00027716678 -0.00013462539 -0.00052643602 -0.00017043894 -1970.9139 0 1995900 -1970.9139 -1970.9139 -5.8322937e-07 -3.4064035e-07 -4.0215765e-07 -1.0068901e-06 -1970.9139 0 1995976 -1970.9139 -1970.9139 -7.0821881e-08 -9.6366852e-08 -6.6696517e-08 -4.9402274e-08 -1970.9139 0 Loop time of 2.37506 on 1 procs for 743 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 = -1970.91390373 -1970.91394812 -1970.91394812 Force two-norm initial, final = 0.384908 1.31234e-10 Force max component initial, final = 0.316707 8.35839e-11 Final line search alpha, max atom move = 1 8.35839e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9609 | 1.9609 | 1.9609 | 0.0 | 82.56 Neigh | 0.026514 | 0.026514 | 0.026514 | 0.0 | 1.12 Comm | 0.084167 | 0.084167 | 0.084167 | 0.0 | 3.54 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.04 Other | | 0.3023 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1995976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995976 -1971.0657 -1971.0657 -889.95747 601.54027 -902.89097 -2368.5217 -1971.0657 0 1996000 -1971.0672 -1971.0672 -288.98041 -400.81076 -168.02637 -298.1041 -1971.0672 0 1996100 -1971.0674 -1971.0674 74.067557 129.2164 -50.335901 143.32217 -1971.0674 0 1996200 -1971.0674 -1971.0674 2.1194223 -0.43462858 2.5300079 4.2628876 -1971.0674 0 1996300 -1971.0674 -1971.0674 0.059161827 0.32067376 -0.13984638 -0.0033419024 -1971.0674 0 1996400 -1971.0674 -1971.0674 0.30996845 2.5635294 -0.97514989 -0.65847414 -1971.0674 0 1996500 -1971.0674 -1971.0674 -0.016333782 -0.76037336 0.35172313 0.35964888 -1971.0674 0 1996600 -1971.0674 -1971.0674 -0.01907141 0.047153878 -0.081754852 -0.022613256 -1971.0674 0 1996700 -1971.0674 -1971.0674 0.010945708 -0.036675569 0.014511784 0.05500091 -1971.0674 0 1996785 -1971.0674 -1971.0674 -5.0664076e-05 0.00024319001 -7.8793888e-06 -0.00038730285 -1971.0674 0 Loop time of 2.39225 on 1 procs for 809 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 = -1971.0657398 -1971.06738665 -1971.06738665 Force two-norm initial, final = 2.3546 4.08725e-07 Force max component initial, final = 2.05433 3.35929e-07 Final line search alpha, max atom move = 1 3.35929e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8517 | 1.8517 | 1.8517 | 0.0 | 77.40 Neigh | 0.21642 | 0.21642 | 0.21642 | 0.0 | 9.05 Comm | 0.072368 | 0.072368 | 0.072368 | 0.0 | 3.03 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.04 Other | | 0.2505 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60013 ave 60013 max 60013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60013 Ave neighs/atom = 517.353 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 : 1996785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996785 -1971.3841 -1971.3841 -1940.6026 1276.8477 -1990.7568 -5107.8986 -1971.3841 0 1996800 -1971.3903 -1971.3903 727.96661 1783.8048 438.25979 -38.164743 -1971.3903 0 1996900 -1971.3916 -1971.3916 -54.404752 15.958411 -18.087741 -161.08493 -1971.3916 0 1997000 -1971.3916 -1971.3916 -19.044389 -41.737865 -25.342387 9.9470853 -1971.3916 0 1997100 -1971.3916 -1971.3916 -2.1058587 1.7582903 -5.0800956 -2.9957709 -1971.3916 0 1997200 -1971.3916 -1971.3916 0.2505053 0.25173018 0.14885592 0.3509298 -1971.3916 0 1997300 -1971.3916 -1971.3916 -0.00069025136 0.0038477365 -0.0088241845 0.0029056938 -1971.3916 0 1997400 -1971.3916 -1971.3916 -0.00051275739 -0.00041491942 -0.00040050731 -0.00072284545 -1971.3916 0 1997500 -1971.3916 -1971.3916 8.5119587e-07 2.488228e-06 -2.9943182e-06 3.0596778e-06 -1971.3916 0 1997556 -1971.3916 -1971.3916 -2.9943187e-08 -1.2105873e-07 -1.3205654e-08 4.443482e-08 -1971.3916 0 Loop time of 2.11545 on 1 procs for 771 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 = -1971.38410808 -1971.39164616 -1971.39164616 Force two-norm initial, final = 5.07807 1.26473e-10 Force max component initial, final = 4.43008 1.04978e-10 Final line search alpha, max atom move = 1 1.04978e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6033 | 1.6033 | 1.6033 | 0.0 | 75.79 Neigh | 0.21385 | 0.21385 | 0.21385 | 0.0 | 10.11 Comm | 0.097581 | 0.097581 | 0.097581 | 0.0 | 4.61 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.05 Other | | 0.1994 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 154 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 : 1997556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997556 -1971.8568 -1971.8568 -2695.9544 2095.1897 -2954.7692 -7228.2837 -1971.8568 0 1997600 -1971.8723 -1971.8723 57.650842 21.392155 9.9900986 141.57027 -1971.8723 0 1997700 -1971.8728 -1971.8728 122.53048 313.50202 -8.3312104 62.42062 -1971.8728 0 1997800 -1971.8729 -1971.8729 1.1172044 9.3654253 -0.45232001 -5.5614921 -1971.8729 0 1997900 -1971.8729 -1971.8729 -1.5404212 0.32841506 -0.25231755 -4.6973612 -1971.8729 0 1998000 -1971.8729 -1971.8729 0.084543742 1.2539279 -0.60760931 -0.39268733 -1971.8729 0 1998100 -1971.8729 -1971.8729 0.47602348 0.45399763 0.46256341 0.51150939 -1971.8729 0 1998200 -1971.8729 -1971.8729 0.11254867 0.050293753 0.18312204 0.10423022 -1971.8729 0 1998300 -1971.8729 -1971.8729 0.0055348521 0.018530955 0.0092219515 -0.011148351 -1971.8729 0 1998400 -1971.8729 -1971.8729 9.2673822e-06 2.3031467e-05 2.0623208e-05 -1.5852529e-05 -1971.8729 0 1998500 -1971.8729 -1971.8729 -9.4681194e-08 -1.0407386e-07 -4.9563177e-08 -1.3040655e-07 -1971.8729 0 1998599 -1971.8729 -1971.8729 -2.7643328e-08 -2.9511489e-08 -5.8315155e-08 4.8966592e-09 -1971.8729 0 Loop time of 3.08581 on 1 procs for 1043 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 = -1971.85682335 -1971.87289644 -1971.87289644 Force two-norm initial, final = 7.30351 7.01819e-11 Force max component initial, final = 6.26836 5.05644e-11 Final line search alpha, max atom move = 1 5.05644e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3633 | 2.3633 | 2.3633 | 0.0 | 76.59 Neigh | 0.33109 | 0.33109 | 0.33109 | 0.0 | 10.73 Comm | 0.14736 | 0.14736 | 0.14736 | 0.0 | 4.78 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.013671 | 0.013671 | 0.013671 | 0.0 | 0.44 Other | | 0.2301 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60021 ave 60021 max 60021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60021 Ave neighs/atom = 517.422 Neighbor list builds = 176 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 : 1998599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998599 -1972.4541 -1972.4541 -3400.1498 2758.0715 -3943.6358 -9014.8852 -1972.4541 0 1998600 -1972.4556 -1972.4556 1760.5677 3423.1619 1106.2639 752.27731 -1972.4556 0 1998700 -1972.4793 -1972.4793 -91.594685 -202.31139 89.209952 -161.68262 -1972.4793 0 1998800 -1972.4796 -1972.4796 2.4676625 44.604766 -12.184868 -25.01691 -1972.4796 0 1998900 -1972.4796 -1972.4796 -2.8006988 -6.7268331 -2.1242013 0.44893783 -1972.4796 0 1999000 -1972.4796 -1972.4796 0.17423821 0.27245044 -0.48744073 0.73770493 -1972.4796 0 1999086 -1972.4796 -1972.4796 -0.019395308 -0.023383226 -0.012792628 -0.02201007 -1972.4796 0 Loop time of 1.71201 on 1 procs for 487 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 = -1972.45414469 -1972.47961249 -1972.47961249 Force two-norm initial, final = 9.22261 3.66055e-05 Force max component initial, final = 7.81642 2.02684e-05 Final line search alpha, max atom move = 1 2.02684e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 67.09 Neigh | 0.35951 | 0.35951 | 0.35951 | 0.0 | 21.00 Comm | 0.08055 | 0.08055 | 0.08055 | 0.0 | 4.70 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.04 Other | | 0.1225 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60077 ave 60077 max 60077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60077 Ave neighs/atom = 517.905 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 : 1999086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999086 -1973.1252 -1973.1252 -3824.6198 3525.2692 -4881.2826 -10117.846 -1973.1252 0 1999100 -1973.1513 -1973.1513 -159.73105 878.85526 -34.93806 -1323.1103 -1973.1513 0 1999200 -1973.1572 -1973.1572 9.9996112 -132.61503 25.512084 137.10178 -1973.1572 0 1999300 -1973.1573 -1973.1573 -5.3985972 -0.42196515 -22.48298 6.7091531 -1973.1573 0 1999400 -1973.1573 -1973.1573 -22.121038 8.3012307 -46.837581 -27.826763 -1973.1573 0 1999500 -1973.1573 -1973.1573 -0.8458852 -0.74159668 -1.4449279 -0.35113106 -1973.1573 0 1999600 -1973.1573 -1973.1573 -1.4713268 -3.1862461 -0.012466854 -1.2152674 -1973.1573 0 1999700 -1973.1573 -1973.1573 0.29131738 1.0758921 0.068511713 -0.27045161 -1973.1573 0 1999800 -1973.1573 -1973.1573 0.62233472 1.1102515 -0.10232288 0.85907558 -1973.1573 0 1999900 -1973.1573 -1973.1573 0.013254731 0.034705926 0.019834581 -0.014776313 -1973.1573 0 2000000 -1973.1573 -1973.1573 0.01599472 0.018432712 -0.012497236 0.042048683 -1973.1573 0 2000097 -1973.1573 -1973.1573 -0.0035038503 -0.034004016 0.0032883582 0.020204107 -1973.1573 0 Loop time of 2.93952 on 1 procs for 1011 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 = -1973.1251831 -1973.15733514 -1973.15733514 Force two-norm initial, final = 10.5954 3.50892e-05 Force max component initial, final = 8.77095 2.94662e-05 Final line search alpha, max atom move = 1 2.94662e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2752 | 2.2752 | 2.2752 | 0.0 | 77.40 Neigh | 0.265 | 0.265 | 0.265 | 0.0 | 9.02 Comm | 0.099415 | 0.099415 | 0.099415 | 0.0 | 3.38 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.04 Other | | 0.2984 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60053 ave 60053 max 60053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60053 Ave neighs/atom = 517.698 Neighbor list builds = 163 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 : 2000097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000097 -1973.7838 -1973.7838 -3624.2363 4393.5659 -5703.4921 -9562.7827 -1973.7838 0 2000100 -1973.7879 -1973.7879 1162.5808 -5478.6055 5997.8862 2968.4616 -1973.7879 0 2000200 -1973.8135 -1973.8135 -8.5917076 -11.616592 114.75305 -128.91158 -1973.8135 0 2000300 -1973.8137 -1973.8137 -9.9191363 1.3522696 -11.924259 -19.185419 -1973.8137 0 2000400 -1973.8137 -1973.8137 -1.5901318 -0.43418749 -3.2736487 -1.0625592 -1973.8137 0 2000500 -1973.8137 -1973.8137 -1.3394595 -2.8685868 -0.11971402 -1.0300778 -1973.8137 0 2000600 -1973.8137 -1973.8137 -0.013611741 0.084539303 -0.067692875 -0.05768165 -1973.8137 0 2000700 -1973.8137 -1973.8137 0.081655638 0.16746814 0.024966036 0.05253274 -1973.8137 0 2000800 -1973.8137 -1973.8137 -0.025195239 -0.069879776 0.14719017 -0.15289612 -1973.8137 0 2000900 -1973.8137 -1973.8137 0.00013278574 0.00047805542 0.00044503508 -0.00052473326 -1973.8137 0 2000904 -1973.8137 -1973.8137 0.0001478632 -0.00061062748 0.0011945275 -0.00014031045 -1973.8137 0 Loop time of 2.73757 on 1 procs for 807 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 = -1973.78384358 -1973.81373767 -1973.81373767 Force two-norm initial, final = 10.7326 1.52501e-06 Force max component initial, final = 8.28786 1.03521e-06 Final line search alpha, max atom move = 1 1.03521e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0023 | 2.0023 | 2.0023 | 0.0 | 73.14 Neigh | 0.34853 | 0.34853 | 0.34853 | 0.0 | 12.73 Comm | 0.080283 | 0.080283 | 0.080283 | 0.0 | 2.93 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.04 Other | | 0.305 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60053 ave 60053 max 60053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60053 Ave neighs/atom = 517.698 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 : 2000904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000904 -1974.2896 -1974.2896 -2731.6591 5291.3175 -6275.2413 -7211.0534 -1974.2896 0 2001000 -1974.3072 -1974.3072 30.634603 -2.7812454 -61.829656 156.51471 -1974.3072 0 2001100 -1974.3073 -1974.3073 64.645428 234.75859 -56.737603 15.915296 -1974.3073 0 2001200 -1974.3073 -1974.3073 -2.5511737 -0.43124995 -4.7659827 -2.4562884 -1974.3073 0 2001300 -1974.3073 -1974.3073 6.0218149 1.5246072 7.8811253 8.6597123 -1974.3073 0 2001400 -1974.3073 -1974.3073 -0.54050942 -0.46323775 -0.62450623 -0.53378428 -1974.3073 0 2001426 -1974.3073 -1974.3073 -0.003527045 0.04333973 0.074424072 -0.12834494 -1974.3073 0 Loop time of 2.22291 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 = -1974.2896129 -1974.30734351 -1974.30734351 Force two-norm initial, final = 9.695 0.0001582 Force max component initial, final = 6.24835 0.000111216 Final line search alpha, max atom move = 1 0.000111216 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.557 | 1.557 | 1.557 | 0.0 | 70.04 Neigh | 0.36042 | 0.36042 | 0.36042 | 0.0 | 16.21 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 5.06 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.03 Other | | 0.1921 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60029 ave 60029 max 60029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60029 Ave neighs/atom = 517.491 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 : 2001426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001426 -1974.4592 -1974.4592 -856.98295 6154.9457 -6427.088 -2298.8065 -1974.4592 0 2001500 -1974.4623 -1974.4623 -120.3124 -220.95285 -196.17298 56.188623 -1974.4623 0 2001600 -1974.4624 -1974.4624 -9.3618754 -31.369724 -3.7224415 7.006539 -1974.4624 0 2001700 -1974.4624 -1974.4624 -1.4302236 9.4187719 -12.972403 -0.73703954 -1974.4624 0 2001800 -1974.4624 -1974.4624 0.30411793 0.060875843 0.44535841 0.40611954 -1974.4624 0 2001900 -1974.4624 -1974.4624 -0.15837503 -0.35441063 -0.068250742 -0.052463702 -1974.4624 0 2002000 -1974.4624 -1974.4624 -0.10038396 -0.21337044 -0.017143741 -0.070637703 -1974.4624 0 2002100 -1974.4624 -1974.4624 -0.051106386 -0.032031653 -0.0038791263 -0.11740838 -1974.4624 0 2002200 -1974.4624 -1974.4624 -0.0012670822 -0.0025115831 0.074243031 -0.075532695 -1974.4624 0 2002300 -1974.4624 -1974.4624 -0.0015247712 -0.0058729738 0.0029651629 -0.0016665027 -1974.4624 0 2002400 -1974.4624 -1974.4624 7.5061414e-06 -0.00031737887 -0.00081483728 0.0011547346 -1974.4624 0 2002500 -1974.4624 -1974.4624 -3.2263393e-05 -4.1438513e-05 -2.2998456e-05 -3.2353211e-05 -1974.4624 0 2002597 -1974.4624 -1974.4624 -3.5900618e-09 -1.2771675e-07 1.0311112e-07 1.3835448e-08 -1974.4624 0 Loop time of 4.18929 on 1 procs for 1171 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 = -1974.45923198 -1974.46236403 -1974.46236403 Force two-norm initial, final = 7.99087 1.97379e-10 Force max component initial, final = 5.56819 1.10613e-10 Final line search alpha, max atom move = 1 1.10613e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4722 | 3.4722 | 3.4722 | 0.0 | 82.88 Neigh | 0.26991 | 0.26991 | 0.26991 | 0.0 | 6.44 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 2.40 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.04 Other | | 0.3449 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 2002597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002597 -1974.1147 -1974.1147 1961.782 6665.3357 -6031.4376 5251.4478 -1974.1147 0 2002600 -1974.1173 -1974.1173 -439.47665 -3398.056 -1991.3585 4070.9846 -1974.1173 0 2002700 -1974.1243 -1974.1243 19.31307 -48.778287 99.520233 7.1972646 -1974.1243 0 2002800 -1974.1243 -1974.1243 -21.693287 -5.7911675 -31.43602 -27.852674 -1974.1243 0 2002900 -1974.1243 -1974.1243 -1.6814624 -3.5288326 4.3797393 -5.8952939 -1974.1243 0 2003000 -1974.1243 -1974.1243 0.24138578 0.044232036 0.61794488 0.061980425 -1974.1243 0 2003100 -1974.1243 -1974.1243 0.10967009 -0.047030218 0.28138132 0.094659175 -1974.1243 0 2003200 -1974.1243 -1974.1243 0.027976919 0.048378749 -0.0074503246 0.043002332 -1974.1243 0 2003300 -1974.1243 -1974.1243 0.0033468674 0.0012337349 -0.0031981172 0.012004984 -1974.1243 0 2003368 -1974.1243 -1974.1243 -1.3692255e-05 -1.2509779e-05 -1.4862247e-05 -1.3704739e-05 -1974.1243 0 Loop time of 2.93148 on 1 procs for 771 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 = -1974.11469666 -1974.12431405 -1974.12431405 Force two-norm initial, final = 9.1482 2.99048e-08 Force max component initial, final = 5.77432 1.28803e-08 Final line search alpha, max atom move = 1 1.28803e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2544 | 2.2544 | 2.2544 | 0.0 | 76.90 Neigh | 0.34402 | 0.34402 | 0.34402 | 0.0 | 11.74 Comm | 0.084198 | 0.084198 | 0.084198 | 0.0 | 2.87 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.04 Other | | 0.2475 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 2003368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003368 -1973.1841 -1973.1841 5308.6654 6605.0898 -5068.6087 14389.515 -1973.1841 0 2003400 -1973.2384 -1973.2384 323.86891 158.94038 506.41505 306.25131 -1973.2384 0 2003500 -1973.2433 -1973.2433 52.586478 -2.4432406 122.38371 37.818967 -1973.2433 0 2003600 -1973.2434 -1973.2434 33.449437 41.516092 60.918393 -2.0861755 -1973.2434 0 2003700 -1973.2434 -1973.2434 -4.4938261 -4.8367105 -7.2597832 -1.3849846 -1973.2434 0 2003800 -1973.2434 -1973.2434 -0.12189736 -0.0062989243 0.10193416 -0.46132732 -1973.2434 0 2003900 -1973.2434 -1973.2434 0.17767741 0.19596436 0.32562481 0.01144306 -1973.2434 0 2004000 -1973.2434 -1973.2434 0.49036509 0.22946454 0.66695099 0.57467975 -1973.2434 0 2004100 -1973.2434 -1973.2434 -0.0097951365 -0.021155417 0.11638845 -0.12461844 -1973.2434 0 2004200 -1973.2434 -1973.2434 0.021402522 -0.0028100612 0.15362974 -0.086612116 -1973.2434 0 2004300 -1973.2434 -1973.2434 -0.019943004 0.062443553 -0.15182794 0.029555369 -1973.2434 0 2004400 -1973.2434 -1973.2434 0.0018153314 -0.0049274315 0.011427366 -0.0010539402 -1973.2434 0 2004500 -1973.2434 -1973.2434 -1.9148233e-05 -1.8940277e-05 -2.4878844e-05 -1.3625578e-05 -1973.2434 0 2004600 -1973.2434 -1973.2434 -1.0036105e-07 -9.5203329e-07 1.4258664e-07 5.0836352e-07 -1973.2434 0 2004646 -1973.2434 -1973.2434 -7.8530384e-09 -1.2050101e-07 5.0449543e-08 4.6492353e-08 -1973.2434 0 Loop time of 4.71663 on 1 procs for 1278 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 = -1973.18409348 -1973.24336377 -1973.24336377 Force two-norm initial, final = 14.9989 1.41166e-10 Force max component initial, final = 12.4672 1.04418e-10 Final line search alpha, max atom move = 1 1.04418e-10 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6485 | 3.6485 | 3.6485 | 0.0 | 77.35 Neigh | 0.36501 | 0.36501 | 0.36501 | 0.0 | 7.74 Comm | 0.17016 | 0.17016 | 0.17016 | 0.0 | 3.61 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.01 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.04 Other | | 0.5308 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 2004646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004646 -1971.772 -1971.772 8315.5702 5761.9737 -3810.9407 22995.678 -1971.772 0 2004700 -1971.9081 -1971.9081 188.73339 69.18422 48.964074 448.05186 -1971.9081 0 2004800 -1971.9122 -1971.9122 -6.6341024 -592.62183 137.487 435.23253 -1971.9122 0 2004900 -1971.9124 -1971.9124 29.558346 29.774363 0.57120272 58.329471 -1971.9124 0 2005000 -1971.9124 -1971.9124 -11.163177 -25.503117 14.9807 -22.967112 -1971.9124 0 2005100 -1971.9124 -1971.9124 -7.5505948 -3.5335503 -12.468089 -6.6501451 -1971.9124 0 2005200 -1971.9124 -1971.9124 -0.98162681 -1.7878938 0.90330586 -2.0602925 -1971.9124 0 2005300 -1971.9124 -1971.9124 -0.22828627 -0.48225704 0.020535954 -0.22313773 -1971.9124 0 2005400 -1971.9124 -1971.9124 0.11196861 0.016075832 0.26290685 0.056923144 -1971.9124 0 2005423 -1971.9124 -1971.9124 -0.57877914 -0.30198507 -0.86479263 -0.56955974 -1971.9124 0 Loop time of 3.0854 on 1 procs for 777 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 = -1971.77201148 -1971.91238422 -1971.91238422 Force two-norm initial, final = 21.838 0.00117566 Force max component initial, final = 19.9292 0.000749908 Final line search alpha, max atom move = 1 0.000749908 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1512 | 2.1512 | 2.1512 | 0.0 | 69.72 Neigh | 0.54446 | 0.54446 | 0.54446 | 0.0 | 17.65 Comm | 0.12865 | 0.12865 | 0.12865 | 0.0 | 4.17 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.04 Other | | 0.2597 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 2005423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005423 -1970.1021 -1970.1021 10349.149 4353.3363 -2576.7442 29270.855 -1970.1021 0 2005500 -1970.3096 -1970.3096 -340.86347 -578.62399 2078.7736 -2522.74 -1970.3096 0 2005600 -1970.3139 -1970.3139 171.98138 258.40682 -92.363841 349.90116 -1970.3139 0 2005700 -1970.314 -1970.314 5.6662005 -55.480324 54.872081 17.606844 -1970.314 0 2005800 -1970.314 -1970.314 -1.1332888 -0.25160893 -1.9459753 -1.2022821 -1970.314 0 2005900 -1970.314 -1970.314 -1.0621067 -1.7179372 -0.023608475 -1.4447746 -1970.314 0 2006000 -1970.314 -1970.314 0.021398633 0.086070767 0.00066071834 -0.022535586 -1970.314 0 2006100 -1970.314 -1970.314 -0.012793343 -0.011397125 -0.036416748 0.0094338453 -1970.314 0 2006200 -1970.314 -1970.314 -1.7928658e-05 -0.00028068932 -0.00026310617 0.00049000952 -1970.314 0 2006300 -1970.314 -1970.314 -8.4333148e-08 -1.6806547e-07 -6.4900993e-07 5.6407596e-07 -1970.314 0 2006400 -1970.314 -1970.314 -1.7202521e-08 3.8452398e-08 -1.8477099e-07 9.4711027e-08 -1970.314 0 2006402 -1970.314 -1970.314 -1.2603915e-08 -1.4381775e-08 -1.0396637e-08 -1.3033333e-08 -1970.314 0 Loop time of 4.00919 on 1 procs for 979 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 = -1970.10210435 -1970.31399533 -1970.31399533 Force two-norm initial, final = 27.0502 3.29263e-11 Force max component initial, final = 25.3788 1.24774e-11 Final line search alpha, max atom move = 1 1.24774e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9949 | 2.9949 | 2.9949 | 0.0 | 74.70 Neigh | 0.44858 | 0.44858 | 0.44858 | 0.0 | 11.19 Comm | 0.15321 | 0.15321 | 0.15321 | 0.0 | 3.82 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.04 Other | | 0.4107 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 2006402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006402 -1968.3851 -1968.3851 11148.574 2843.6143 -1572.4563 32174.565 -1968.3851 0 2006500 -1968.6292 -1968.6292 -50.355749 -13.116459 -381.45134 243.50055 -1968.6292 0 2006600 -1968.6309 -1968.6309 -177.3531 -149.8597 -182.63155 -199.56804 -1968.6309 0 2006700 -1968.631 -1968.631 2.2737576 -6.1189566 4.075379 8.8648505 -1968.631 0 2006800 -1968.631 -1968.631 2.6340702 2.000056 0.64459161 5.2575629 -1968.631 0 2006900 -1968.631 -1968.631 1.837884 -0.68053689 -1.660553 7.8547418 -1968.631 0 2007000 -1968.631 -1968.631 -0.31122517 -1.1348397 0.64489042 -0.44372621 -1968.631 0 2007100 -1968.631 -1968.631 0.021772477 -0.15794016 0.095399651 0.12785794 -1968.631 0 2007200 -1968.631 -1968.631 0.013618209 0.13047917 0.045469024 -0.13509356 -1968.631 0 2007300 -1968.631 -1968.631 0.008668591 0.012655904 0.0052521231 0.0080977459 -1968.631 0 2007400 -1968.631 -1968.631 0.00080839351 -0.0083224277 0.0088349632 0.001912645 -1968.631 0 2007500 -1968.631 -1968.631 2.3989187e-06 2.2515059e-05 2.6088905e-05 -4.1407207e-05 -1968.631 0 2007600 -1968.631 -1968.631 3.7835728e-08 2.6460684e-08 4.8223372e-08 3.8823126e-08 -1968.631 0 2007617 -1968.631 -1968.631 -2.4366105e-08 -1.2664282e-08 -3.4054155e-08 -2.6379876e-08 -1968.631 0 Loop time of 3.07549 on 1 procs for 1215 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 = -1968.38505017 -1968.63096307 -1968.63096307 Force two-norm initial, final = 29.4468 5.12413e-11 Force max component initial, final = 27.912 2.95608e-11 Final line search alpha, max atom move = 1 2.95608e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1306 | 2.1306 | 2.1306 | 0.0 | 69.28 Neigh | 0.59982 | 0.59982 | 0.59982 | 0.0 | 19.50 Comm | 0.13549 | 0.13549 | 0.13549 | 0.0 | 4.41 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.01 Modify | 0.0016732 | 0.0016732 | 0.0016732 | 0.0 | 0.05 Other | | 0.2075 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 282 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007617 -1966.7573 -1966.7573 10783.298 1194.8626 -915.68021 32070.712 -1966.7573 0 2007700 -1966.9936 -1966.9936 -134.57089 -55.876757 41.816669 -389.65258 -1966.9936 0 2007800 -1966.9977 -1966.9977 -44.495599 115.46751 133.24431 -382.19862 -1966.9977 0 2007900 -1966.9978 -1966.9978 121.99263 179.61436 151.39914 34.964393 -1966.9978 0 2008000 -1966.9979 -1966.9979 -2.9857738 -5.6558965 0.04243736 -3.3438623 -1966.9979 0 2008100 -1966.9979 -1966.9979 -2.2475278 -3.4790761 -2.328085 -0.93542211 -1966.9979 0 2008200 -1966.9979 -1966.9979 -0.12317686 -0.082135727 -0.29013737 0.0027425234 -1966.9979 0 2008300 -1966.9979 -1966.9979 -0.20572965 -0.63440692 -0.37284867 0.39006665 -1966.9979 0 2008400 -1966.9979 -1966.9979 -0.17525442 -0.37614496 0.052967476 -0.20258577 -1966.9979 0 2008500 -1966.9979 -1966.9979 -0.023240085 -0.029393281 -0.024636147 -0.015690828 -1966.9979 0 2008600 -1966.9979 -1966.9979 -0.01969706 0.015725245 -0.0090368532 -0.065779572 -1966.9979 0 2008700 -1966.9979 -1966.9979 -1.3578498e-05 0.00026395576 -0.00029138377 -1.3307492e-05 -1966.9979 0 2008800 -1966.9979 -1966.9979 1.6679493e-06 -2.4087806e-05 2.6198914e-05 2.8927404e-06 -1966.9979 0 2008900 -1966.9979 -1966.9979 4.4632361e-08 2.1601001e-08 6.5099397e-08 4.7196684e-08 -1966.9979 0 2008923 -1966.9979 -1966.9979 4.3543403e-08 3.296034e-08 7.7560908e-08 2.0108962e-08 -1966.9979 0 Loop time of 3.89618 on 1 procs for 1306 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1966.75726506 -1966.9978678 -1966.9978678 Force two-norm initial, final = 29.235 9.13666e-11 Force max component initial, final = 27.8395 6.73675e-11 Final line search alpha, max atom move = 1 6.73675e-11 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9732 | 2.9732 | 2.9732 | 0.0 | 76.31 Neigh | 0.37348 | 0.37348 | 0.37348 | 0.0 | 9.59 Comm | 0.18633 | 0.18633 | 0.18633 | 0.0 | 4.78 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.01 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.04 Other | | 0.3611 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 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 : 2008923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008923 -1965.2786 -1965.2786 10040.346 127.49211 -424.96517 30418.51 -1965.2786 0 2009000 -1965.4897 -1965.4897 4.1018963 -150.65691 -62.176585 225.13918 -1965.4897 0 2009100 -1965.4917 -1965.4917 -18.39744 29.232819 37.954459 -122.3796 -1965.4917 0 2009200 -1965.4917 -1965.4917 26.437184 56.070889 -3.7803386 27.021002 -1965.4917 0 2009300 -1965.4917 -1965.4917 3.1590321 16.446257 1.8752299 -8.8443907 -1965.4917 0 2009400 -1965.4917 -1965.4917 -0.05784993 -0.14059172 0.064528638 -0.097486713 -1965.4917 0 2009500 -1965.4917 -1965.4917 -0.25126633 -0.084959135 -0.57058426 -0.098255598 -1965.4917 0 2009600 -1965.4917 -1965.4917 -0.02589193 -0.021197817 -0.026239371 -0.030238603 -1965.4917 0 2009700 -1965.4917 -1965.4917 -0.0023166828 -0.0013625264 -0.0038548282 -0.0017326939 -1965.4917 0 2009800 -1965.4917 -1965.4917 -2.1038685e-06 -5.4822687e-06 2.0851834e-06 -2.9145201e-06 -1965.4917 0 2009900 -1965.4917 -1965.4917 -1.1739246e-07 -1.05056e-07 -9.3014293e-08 -1.5410709e-07 -1965.4917 0 2009924 -1965.4917 -1965.4917 4.5077763e-08 -1.3789748e-08 3.8469555e-08 1.1055348e-07 -1965.4917 0 Loop time of 3.59086 on 1 procs for 1001 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 = -1965.27862646 -1965.49173635 -1965.49173635 Force two-norm initial, final = 27.6774 1.36488e-10 Force max component initial, final = 26.4221 9.60242e-11 Final line search alpha, max atom move = 1 9.60242e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.58 | 2.58 | 2.58 | 0.0 | 71.85 Neigh | 0.51459 | 0.51459 | 0.51459 | 0.0 | 14.33 Comm | 0.13011 | 0.13011 | 0.13011 | 0.0 | 3.62 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.04 Other | | 0.3645 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 239 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 : 2009924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009924 -1963.9745 -1963.9745 9124.3542 -294.17798 -175.5447 27842.785 -1963.9745 0 2010000 -1964.1477 -1964.1477 717.36629 145.94944 1273.389 732.76043 -1964.1477 0 2010100 -1964.1511 -1964.1511 5.5191968 -0.75850457 -1.536067 18.852162 -1964.1511 0 2010200 -1964.1512 -1964.1512 7.4271277 37.233686 -7.3036669 -7.6486354 -1964.1512 0 2010300 -1964.1512 -1964.1512 0.88744779 -0.023973763 1.0358822 1.650435 -1964.1512 0 2010400 -1964.1512 -1964.1512 -0.0073113726 0.048145056 -0.044859048 -0.025220126 -1964.1512 0 2010500 -1964.1512 -1964.1512 0.051855993 0.051679674 0.06471545 0.039172856 -1964.1512 0 2010556 -1964.1512 -1964.1512 0.0013442197 -0.00048982982 0.0054230671 -0.00090057813 -1964.1512 0 Loop time of 2.07403 on 1 procs for 632 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 = -1963.97449962 -1964.1511808 -1964.1511808 Force two-norm initial, final = 25.3028 5.03961e-06 Force max component initial, final = 24.1996 4.71595e-06 Final line search alpha, max atom move = 1 4.71595e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.466 | 1.466 | 1.466 | 0.0 | 70.68 Neigh | 0.34807 | 0.34807 | 0.34807 | 0.0 | 16.78 Comm | 0.077996 | 0.077996 | 0.077996 | 0.0 | 3.76 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.04 Other | | 0.181 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 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 : 2010556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010556 -1962.8516 -1962.8516 7954.0093 -760.38994 -62.203919 24684.622 -1962.8516 0 2010600 -1962.9824 -1962.9824 341.43623 204.57791 726.92425 92.806543 -1962.9824 0 2010700 -1962.9897 -1962.9897 -68.884522 -181.37456 -28.479088 3.2000789 -1962.9897 0 2010800 -1962.9898 -1962.9898 -3.1863712 -0.96583909 -1.4343587 -7.1589159 -1962.9898 0 2010900 -1962.9898 -1962.9898 9.722185 37.836092 -10.726554 2.0570163 -1962.9898 0 2011000 -1962.9898 -1962.9898 -0.22722421 -6.7638074 4.3412742 1.7408606 -1962.9898 0 2011100 -1962.9898 -1962.9898 -0.73835959 -0.8718637 -1.1419083 -0.20130679 -1962.9898 0 2011200 -1962.9898 -1962.9898 0.0099748483 0.068863228 0.031285638 -0.070224321 -1962.9898 0 2011300 -1962.9898 -1962.9898 0.033476709 -0.023486707 0.22920496 -0.10528812 -1962.9898 0 2011400 -1962.9898 -1962.9898 -0.0060728177 0.0027979052 -0.0043645133 -0.016651845 -1962.9898 0 2011500 -1962.9898 -1962.9898 0.00026107518 -0.00010464014 -0.00074605189 0.0016339176 -1962.9898 0 2011581 -1962.9898 -1962.9898 -0.0062240319 -0.0079367046 -0.0031522438 -0.0075831474 -1962.9898 0 Loop time of 3.17861 on 1 procs for 1025 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 = -1962.85164863 -1962.98979738 -1962.98979738 Force two-norm initial, final = 22.417 1.00216e-05 Force max component initial, final = 21.4673 6.9064e-06 Final line search alpha, max atom move = 1 6.9064e-06 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3705 | 2.3705 | 2.3705 | 0.0 | 74.58 Neigh | 0.4018 | 0.4018 | 0.4018 | 0.0 | 12.64 Comm | 0.1216 | 0.1216 | 0.1216 | 0.0 | 3.83 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.04 Other | | 0.2829 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 2011581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011581 -1961.9032 -1961.9032 6662.0842 -1067.9087 18.157458 21036.004 -1961.9032 0 2011600 -1961.9929 -1961.9929 -7801.9914 -9565.8541 -5236.0726 -8604.0475 -1961.9929 0 2011700 -1962.0048 -1962.0048 49.913494 -80.123672 -219.88003 449.74419 -1962.0048 0 2011800 -1962.0052 -1962.0052 27.987149 -80.200084 134.6341 29.527435 -1962.0052 0 2011900 -1962.0052 -1962.0052 -28.460873 -16.98794 -27.513358 -40.881319 -1962.0052 0 2012000 -1962.0052 -1962.0052 -3.7205774 2.8194776 -5.2324912 -8.7487186 -1962.0052 0 2012100 -1962.0052 -1962.0052 0.29544554 2.1264859 -1.0139636 -0.22618575 -1962.0052 0 2012200 -1962.0052 -1962.0052 0.15114031 0.36489355 0.051507913 0.037019468 -1962.0052 0 2012300 -1962.0052 -1962.0052 -0.080804055 -0.10192883 -0.031108287 -0.10937505 -1962.0052 0 2012400 -1962.0052 -1962.0052 -0.00045885353 -0.00039883675 0.00066700386 -0.0016447277 -1962.0052 0 2012500 -1962.0052 -1962.0052 -4.0974431e-05 -3.1006996e-05 3.0021682e-05 -0.00012193798 -1962.0052 0 2012600 -1962.0052 -1962.0052 -1.6079142e-06 -3.7397805e-07 -1.6683074e-06 -2.781457e-06 -1962.0052 0 2012700 -1962.0052 -1962.0052 7.4473491e-08 6.5001398e-08 2.4102278e-07 -8.2603702e-08 -1962.0052 0 2012798 -1962.0052 -1962.0052 7.0809162e-08 7.6096795e-08 8.2017669e-08 5.4313021e-08 -1962.0052 0 Loop time of 3.77282 on 1 procs for 1217 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 = -1961.90317265 -1962.00521939 -1962.00521939 Force two-norm initial, final = 19.1168 1.12063e-10 Force max component initial, final = 18.304 7.13952e-11 Final line search alpha, max atom move = 1 7.13952e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0323 | 3.0323 | 3.0323 | 0.0 | 80.37 Neigh | 0.21171 | 0.21171 | 0.21171 | 0.0 | 5.61 Comm | 0.1224 | 0.1224 | 0.1224 | 0.0 | 3.24 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.01 Modify | 0.0017328 | 0.0017328 | 0.0017328 | 0.0 | 0.05 Other | | 0.4043 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 2012798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012798 -1961.1177 -1961.1177 5505.2427 -1117.069 68.688644 17564.108 -1961.1177 0 2012800 -1961.1229 -1961.1229 693.88408 2545.6207 2373.9145 -2837.8829 -1961.1229 0 2012900 -1961.1892 -1961.1892 47.548962 1.4528389 108.32333 32.870721 -1961.1892 0 2013000 -1961.1896 -1961.1896 5.6772084 16.944251 6.6298552 -6.5424812 -1961.1896 0 2013100 -1961.1896 -1961.1896 -47.737943 -55.714179 14.626663 -102.12631 -1961.1896 0 2013200 -1961.1896 -1961.1896 -1.0077724 -3.2299196 1.1053218 -0.89871942 -1961.1896 0 2013300 -1961.1896 -1961.1896 0.24357849 0.30430487 0.28308693 0.14334367 -1961.1896 0 2013400 -1961.1896 -1961.1896 0.1015491 -0.018626534 0.11311177 0.21016206 -1961.1896 0 2013471 -1961.1896 -1961.1896 -0.00032471192 -0.0016874731 0.0016505086 -0.00093717129 -1961.1896 0 Loop time of 2.34943 on 1 procs for 673 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 = -1961.1177032 -1961.18957219 -1961.18957219 Force two-norm initial, final = 15.9652 3.26005e-06 Force max component initial, final = 15.2901 1.46964e-06 Final line search alpha, max atom move = 1 1.46964e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6879 | 1.6879 | 1.6879 | 0.0 | 71.84 Neigh | 0.31377 | 0.31377 | 0.31377 | 0.0 | 13.36 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 5.00 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.05 Other | | 0.2288 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 2013471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013471 -1960.4874 -1960.4874 4312.2286 -1192.2505 13.169612 14115.767 -1960.4874 0 2013500 -1960.5305 -1960.5305 -143.78202 -620.94412 -1025.4805 1215.0786 -1960.5305 0 2013600 -1960.5345 -1960.5345 -54.676246 -47.333378 -34.177656 -82.517703 -1960.5345 0 2013700 -1960.5345 -1960.5345 -2.140988 -2.0727832 -1.1530827 -3.1970979 -1960.5345 0 2013800 -1960.5345 -1960.5345 -0.94992132 -2.0063414 -3.1999438 2.3565212 -1960.5345 0 2013900 -1960.5345 -1960.5345 0.052813761 0.42978949 -0.39814108 0.12679288 -1960.5345 0 2014000 -1960.5345 -1960.5345 0.010838158 0.16572731 -0.12137468 -0.011838154 -1960.5345 0 2014100 -1960.5345 -1960.5345 -0.031505816 -0.0025484388 -0.121463 0.029493993 -1960.5345 0 2014200 -1960.5345 -1960.5345 -0.0046325752 -0.026262583 0.014406431 -0.0020415738 -1960.5345 0 2014300 -1960.5345 -1960.5345 -1.7831971e-08 -4.071078e-07 -3.4345922e-07 6.9707111e-07 -1960.5345 0 2014349 -1960.5345 -1960.5345 1.3889867e-08 1.1214923e-07 4.9559735e-08 -1.2003936e-07 -1960.5345 0 Loop time of 3.34554 on 1 procs for 878 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 = -1960.487352 -1960.5345054 -1960.5345054 Force two-norm initial, final = 12.8468 1.54993e-10 Force max component initial, final = 12.2931 1.0454e-10 Final line search alpha, max atom move = 1 1.0454e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5264 | 2.5264 | 2.5264 | 0.0 | 75.52 Neigh | 0.30069 | 0.30069 | 0.30069 | 0.0 | 8.99 Comm | 0.15161 | 0.15161 | 0.15161 | 0.0 | 4.53 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.04 Other | | 0.365 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 Neighbor list builds = 156 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 : 2014349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014349 -1960.0025 -1960.0025 3366.4743 -854.4371 52.044609 10901.815 -1960.0025 0 2014400 -1960.0298 -1960.0298 -388.13061 -730.71608 -558.31755 124.6418 -1960.0298 0 2014500 -1960.0309 -1960.0309 -18.616323 -43.64691 -32.195828 19.99377 -1960.0309 0 2014600 -1960.0309 -1960.0309 -13.783106 -3.2965092 -8.8830336 -29.169774 -1960.0309 0 2014700 -1960.0309 -1960.0309 -3.3349643 -1.4886834 -5.8879525 -2.6282571 -1960.0309 0 2014800 -1960.0309 -1960.0309 0.079722605 -0.03121613 -0.047285453 0.3176694 -1960.0309 0 2014900 -1960.0309 -1960.0309 -0.0071563299 0.032636463 -0.031378198 -0.022727255 -1960.0309 0 2015000 -1960.0309 -1960.0309 0.00012361952 0.00021029022 0.00047176871 -0.00031120039 -1960.0309 0 2015046 -1960.0309 -1960.0309 -0.00010645619 -0.00014541261 -0.00021739248 4.3436517e-05 -1960.0309 0 Loop time of 1.9833 on 1 procs for 697 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 = -1960.00251782 -1960.03094692 -1960.03094692 Force two-norm initial, final = 9.91251 5.13877e-07 Force max component initial, final = 9.49721 1.89427e-07 Final line search alpha, max atom move = 1 1.89427e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3114 | 1.3114 | 1.3114 | 0.0 | 66.12 Neigh | 0.45246 | 0.45246 | 0.45246 | 0.0 | 22.81 Comm | 0.093844 | 0.093844 | 0.093844 | 0.0 | 4.73 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.04 Other | | 0.1245 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 2015046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015046 -1959.6565 -1959.6565 2330.6497 -690.0682 5.9857874 7676.0315 -1959.6565 0 2015100 -1959.6704 -1959.6704 68.631174 -46.97412 115.03978 137.82787 -1959.6704 0 2015200 -1959.671 -1959.671 15.587862 8.2551658 19.55664 18.95178 -1959.671 0 2015300 -1959.671 -1959.671 -6.578732 -14.311494 -10.529187 5.1044843 -1959.671 0 2015400 -1959.671 -1959.671 1.6156262 5.7902091 1.3270232 -2.2703537 -1959.671 0 2015500 -1959.671 -1959.671 -0.065027253 0.029238041 0.3290731 -0.5533929 -1959.671 0 2015600 -1959.671 -1959.671 -0.178685 -0.098114635 -0.48777933 0.049838976 -1959.671 0 2015700 -1959.671 -1959.671 0.13154461 0.17880858 -0.043650699 0.25947595 -1959.671 0 2015800 -1959.671 -1959.671 0.084117533 0.15392304 -0.030246814 0.12867638 -1959.671 0 2015900 -1959.671 -1959.671 -1.5676462e-06 -0.00027008512 0.00018055535 8.4826834e-05 -1959.671 0 2016000 -1959.671 -1959.671 1.4643797e-07 -3.840367e-06 6.9968615e-06 -2.7171805e-06 -1959.671 0 2016100 -1959.671 -1959.671 -2.3958105e-09 -1.7982179e-08 -2.5944175e-08 3.6738923e-08 -1959.671 0 2016200 -1959.671 -1959.671 -3.6788973e-08 2.3207431e-08 -9.6659657e-08 -3.6914694e-08 -1959.671 0 2016206 -1959.671 -1959.671 -3.6612604e-08 -2.9481588e-08 -1.3889493e-08 -6.6466732e-08 -1959.671 0 Loop time of 2.23252 on 1 procs for 1160 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 = -1959.6564735 -1959.67098273 -1959.67098273 Force two-norm initial, final = 6.98904 6.88327e-11 Force max component initial, final = 6.68877 5.79183e-11 Final line search alpha, max atom move = 1 5.79183e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7546 | 1.7546 | 1.7546 | 0.0 | 78.59 Neigh | 0.21485 | 0.21485 | 0.21485 | 0.0 | 9.62 Comm | 0.071103 | 0.071103 | 0.071103 | 0.0 | 3.18 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.07 Other | | 0.1902 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 515.724 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 : 2016206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016206 -1959.4453 -1959.4453 1395.1958 -491.6201 25.186999 4652.0206 -1959.4453 0 2016300 -1959.4507 -1959.4507 -107.86019 -69.89954 -212.14527 -41.535767 -1959.4507 0 2016400 -1959.4508 -1959.4508 2.7494651 11.848878 1.6674203 -5.2679026 -1959.4508 0 2016500 -1959.4508 -1959.4508 -0.60054005 -0.39852642 -0.23877539 -1.1643183 -1959.4508 0 2016600 -1959.4508 -1959.4508 -0.041587141 -0.043061387 -0.037681604 -0.044018433 -1959.4508 0 2016700 -1959.4508 -1959.4508 -0.0003711994 -0.0013750857 -0.0014129925 0.0016744801 -1959.4508 0 2016800 -1959.4508 -1959.4508 -7.8724669e-05 -0.00022654455 1.6232621e-05 -2.5862079e-05 -1959.4508 0 2016900 -1959.4508 -1959.4508 -2.7174746e-05 6.1089192e-07 -5.8644758e-05 -2.3490371e-05 -1959.4508 0 2016940 -1959.4508 -1959.4508 1.9457346e-07 -4.2463247e-07 4.7861989e-07 5.2973295e-07 -1959.4508 0 Loop time of 1.74233 on 1 procs for 734 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.44531943 -1959.45078218 -1959.45078218 Force two-norm initial, final = 4.24318 8.39441e-10 Force max component initial, final = 4.05444 4.61687e-10 Final line search alpha, max atom move = 1 4.61687e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 75.11 Neigh | 0.2218 | 0.2218 | 0.2218 | 0.0 | 12.73 Comm | 0.050949 | 0.050949 | 0.050949 | 0.0 | 2.92 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.06 Other | | 0.1597 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 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 : 2016940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016940 -1959.3642 -1959.3642 594.31614 -13.569014 -51.363678 1847.8811 -1959.3642 0 2017000 -1959.365 -1959.365 -63.653476 -62.774033 -54.292762 -73.893632 -1959.365 0 2017100 -1959.365 -1959.365 -6.0249111 -13.333534 1.0550488 -5.7962481 -1959.365 0 2017200 -1959.365 -1959.365 -0.63257246 -0.83187202 -0.73926836 -0.326577 -1959.365 0 2017300 -1959.365 -1959.365 0.014335905 -0.20395774 -0.16700921 0.41397467 -1959.365 0 2017400 -1959.365 -1959.365 -0.021876622 -0.039181304 -0.030904818 0.0044562561 -1959.365 0 2017500 -1959.365 -1959.365 -0.0004473973 -0.00032816723 -0.00042589054 -0.00058813414 -1959.365 0 2017600 -1959.365 -1959.365 -9.7220306e-08 9.7336315e-07 2.6960431e-06 -3.9610672e-06 -1959.365 0 2017626 -1959.365 -1959.365 6.9962816e-07 8.8649456e-07 -1.3223648e-06 2.5347548e-06 -1959.365 0 Loop time of 1.89874 on 1 procs for 686 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 = -1959.36420002 -1959.36504647 -1959.36504647 Force two-norm initial, final = 1.67405 2.67063e-09 Force max component initial, final = 1.61069 2.20941e-09 Final line search alpha, max atom move = 1 2.20941e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.436 | 1.436 | 1.436 | 0.0 | 75.63 Neigh | 0.22823 | 0.22823 | 0.22823 | 0.0 | 12.02 Comm | 0.061261 | 0.061261 | 0.061261 | 0.0 | 3.23 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.05 Other | | 0.1721 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 136 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 : 2017626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017626 -1959.4128 -1959.4128 -344.43869 50.725277 -53.362823 -1030.6785 -1959.4128 0 2017700 -1959.4131 -1959.4131 15.28578 15.002896 14.278371 16.576072 -1959.4131 0 2017800 -1959.4131 -1959.4131 0.35626253 -7.041011 2.6840503 5.4257483 -1959.4131 0 2017900 -1959.4131 -1959.4131 0.090785169 -0.36038291 0.35002538 0.28271303 -1959.4131 0 2018000 -1959.4131 -1959.4131 0.043781879 0.099464352 0.016062826 0.015818459 -1959.4131 0 2018100 -1959.4131 -1959.4131 -5.3015847e-05 -0.0055220596 0.0059394362 -0.00057642411 -1959.4131 0 2018200 -1959.4131 -1959.4131 1.1354447e-06 -6.6841745e-06 3.416662e-07 9.7488424e-06 -1959.4131 0 2018300 -1959.4131 -1959.4131 1.7128319e-07 5.3785667e-06 -5.8515952e-06 9.8687804e-07 -1959.4131 0 2018368 -1959.4131 -1959.4131 -4.6531125e-07 -5.4829182e-07 -1.973851e-07 -6.5025682e-07 -1959.4131 0 Loop time of 1.96785 on 1 procs for 742 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 = -1959.4128071 -1959.41307259 -1959.41307259 Force two-norm initial, final = 0.934962 7.85506e-10 Force max component initial, final = 0.898426 5.66817e-10 Final line search alpha, max atom move = 1 5.66817e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4966 | 1.4966 | 1.4966 | 0.0 | 76.05 Neigh | 0.19806 | 0.19806 | 0.19806 | 0.0 | 10.06 Comm | 0.061639 | 0.061639 | 0.061639 | 0.0 | 3.13 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.05 Other | | 0.2104 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 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 : 2018368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018368 -1959.5905 -1959.5905 -1132.5532 347.30083 -44.388333 -3700.5721 -1959.5905 0 2018400 -1959.5939 -1959.5939 74.483663 97.194983 83.921372 42.334634 -1959.5939 0 2018500 -1959.5942 -1959.5942 -20.704025 -19.848538 -5.5187898 -36.744748 -1959.5942 0 2018600 -1959.5942 -1959.5942 -3.0139461 -4.7655634 -1.9951407 -2.2811343 -1959.5942 0 2018700 -1959.5942 -1959.5942 0.031915493 -0.97331566 0.61890514 0.450157 -1959.5942 0 2018800 -1959.5942 -1959.5942 0.080904932 0.052313759 0.12176085 0.06864019 -1959.5942 0 2018900 -1959.5942 -1959.5942 0.017759945 0.0084217285 0.061150033 -0.016291927 -1959.5942 0 2019000 -1959.5942 -1959.5942 0.00015936306 0.00011551324 -0.00014222565 0.0005048016 -1959.5942 0 2019100 -1959.5942 -1959.5942 1.3963505e-06 2.205825e-06 4.0289397e-06 -2.0457133e-06 -1959.5942 0 2019200 -1959.5942 -1959.5942 8.1389515e-08 4.9217016e-08 4.2474971e-08 1.5247656e-07 -1959.5942 0 2019237 -1959.5942 -1959.5942 -6.0938449e-09 2.3568367e-08 -1.6978822e-08 -2.4871081e-08 -1959.5942 0 Loop time of 2.71564 on 1 procs for 869 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 = -1959.59052951 -1959.59417701 -1959.59417701 Force two-norm initial, final = 3.37135 6.80876e-11 Force max component initial, final = 3.22564 2.16791e-11 Final line search alpha, max atom move = 1 2.16791e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1285 | 2.1285 | 2.1285 | 0.0 | 78.38 Neigh | 0.2139 | 0.2139 | 0.2139 | 0.0 | 7.88 Comm | 0.11837 | 0.11837 | 0.11837 | 0.0 | 4.36 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.04 Other | | 0.2535 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59808 ave 59808 max 59808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59808 Ave neighs/atom = 515.586 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 : 2019237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019237 -1959.9025 -1959.9025 -2006.941 512.08421 -120.8574 -6412.0499 -1959.9025 0 2019300 -1959.9131 -1959.9131 -601.31612 -1146.9451 -869.81332 212.81008 -1959.9131 0 2019400 -1959.9135 -1959.9135 4.3191711 2.969489 8.0277924 1.9602317 -1959.9135 0 2019500 -1959.9135 -1959.9135 -5.9918063 7.1307706 -23.000993 -2.1051968 -1959.9135 0 2019600 -1959.9135 -1959.9135 0.027759829 0.3817377 -0.16560324 -0.13285497 -1959.9135 0 2019700 -1959.9135 -1959.9135 0.061816779 -0.16395768 0.20308503 0.14632299 -1959.9135 0 2019800 -1959.9135 -1959.9135 0.069656413 -0.078110061 0.27984641 0.0072328875 -1959.9135 0 2019900 -1959.9135 -1959.9135 0.00019697289 -0.0024873312 0.0015987929 0.001479457 -1959.9135 0 2020000 -1959.9135 -1959.9135 -8.2316261e-05 -5.3020176e-05 -5.63416e-05 -0.00013758701 -1959.9135 0 2020073 -1959.9135 -1959.9135 -1.8261514e-09 -3.7005743e-08 2.0160328e-07 -1.7007599e-07 -1959.9135 0 Loop time of 1.95317 on 1 procs for 836 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 = -1959.90245639 -1959.91351621 -1959.91351621 Force two-norm initial, final = 5.83322 8.44394e-10 Force max component initial, final = 5.5886 1.85412e-10 Final line search alpha, max atom move = 1 1.85412e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4057 | 1.4057 | 1.4057 | 0.0 | 71.97 Neigh | 0.31096 | 0.31096 | 0.31096 | 0.0 | 15.92 Comm | 0.083881 | 0.083881 | 0.083881 | 0.0 | 4.29 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.06 Other | | 0.1512 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59792 ave 59792 max 59792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59792 Ave neighs/atom = 515.448 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 : 2020073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020073 -1960.3529 -1960.3529 -2822.7863 701.35379 -44.713199 -9124.9996 -1960.3529 0 2020100 -1960.373 -1960.373 -771.07359 -234.58755 -1102.3832 -976.24999 -1960.373 0 2020200 -1960.3754 -1960.3754 31.343382 72.360761 -52.395949 74.065335 -1960.3754 0 2020300 -1960.3755 -1960.3755 -15.356501 -52.480321 5.0760234 1.3347958 -1960.3755 0 2020400 -1960.3755 -1960.3755 2.6180165 6.3531583 0.84633056 0.65456076 -1960.3755 0 2020500 -1960.3755 -1960.3755 -0.092490024 -0.28436564 0.55029314 -0.54339757 -1960.3755 0 2020600 -1960.3755 -1960.3755 -0.4607043 0.94749035 -0.56186435 -1.7677389 -1960.3755 0 2020700 -1960.3755 -1960.3755 -0.045013994 -0.10951505 -0.018376801 -0.0071501317 -1960.3755 0 2020800 -1960.3755 -1960.3755 -0.001749206 -0.0025492044 -0.0022500874 -0.00044832622 -1960.3755 0 2020900 -1960.3755 -1960.3755 -1.2876912e-06 2.0010541e-05 -1.4409685e-05 -9.4639291e-06 -1960.3755 0 2021000 -1960.3755 -1960.3755 -5.4468041e-08 1.5268915e-07 -1.0727459e-07 -2.0881868e-07 -1960.3755 0 2021036 -1960.3755 -1960.3755 1.5585561e-08 -1.6719805e-08 2.0123167e-08 4.3353322e-08 -1960.3755 0 Loop time of 1.81294 on 1 procs for 963 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 = -1960.35288572 -1960.37545571 -1960.37545571 Force two-norm initial, final = 8.29402 6.84177e-11 Force max component initial, final = 7.95181 3.77792e-11 Final line search alpha, max atom move = 1 3.77792e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3287 | 1.3287 | 1.3287 | 0.0 | 73.29 Neigh | 0.23933 | 0.23933 | 0.23933 | 0.0 | 13.20 Comm | 0.07025 | 0.07025 | 0.07025 | 0.0 | 3.87 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.06 Other | | 0.1733 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59784 ave 59784 max 59784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59784 Ave neighs/atom = 515.379 Neighbor list builds = 200 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 : 2021036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021036 -1960.9476 -1960.9476 -3659.2403 840.71721 -62.811068 -11755.627 -1960.9476 0 2021100 -1960.9845 -1960.9845 551.35421 138.09432 1118.3163 397.65196 -1960.9845 0 2021200 -1960.9859 -1960.9859 14.488926 5.1350642 22.432383 15.899331 -1960.9859 0 2021300 -1960.9859 -1960.9859 9.2031219 2.2222869 20.882786 4.5042931 -1960.9859 0 2021400 -1960.9859 -1960.9859 -1.5086064 -2.9367899 -0.42361913 -1.16541 -1960.9859 0 2021500 -1960.9859 -1960.9859 0.046628904 -2.7284918 2.2067442 0.66163435 -1960.9859 0 2021600 -1960.9859 -1960.9859 0.16563286 0.30820794 0.17983226 0.0088583601 -1960.9859 0 2021700 -1960.9859 -1960.9859 -0.38409911 -0.29192217 -0.63483332 -0.22554183 -1960.9859 0 2021800 -1960.9859 -1960.9859 -0.02232929 -0.0068672649 0.0019007378 -0.062021342 -1960.9859 0 2021900 -1960.9859 -1960.9859 -0.005771887 -0.0022599976 -0.0099813257 -0.0050743377 -1960.9859 0 2022000 -1960.9859 -1960.9859 -5.9653656e-05 -7.1295584e-05 -8.5618581e-05 -2.2046801e-05 -1960.9859 0 2022100 -1960.9859 -1960.9859 -9.2204288e-06 -1.2533096e-05 4.0047637e-07 -1.5528667e-05 -1960.9859 0 2022200 -1960.9859 -1960.9859 1.7704104e-08 1.1040719e-07 -1.6947914e-07 1.1218426e-07 -1960.9859 0 2022213 -1960.9859 -1960.9859 -8.7334588e-08 -3.4952362e-07 -1.6701732e-07 2.5453717e-07 -1960.9859 0 Loop time of 3.59262 on 1 procs for 1177 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 = -1960.94764823 -1960.9859117 -1960.9859117 Force two-norm initial, final = 10.6834 4.15532e-10 Force max component initial, final = 10.2418 3.04412e-10 Final line search alpha, max atom move = 1 3.04412e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7712 | 2.7712 | 2.7712 | 0.0 | 77.14 Neigh | 0.30434 | 0.30434 | 0.30434 | 0.0 | 8.47 Comm | 0.16014 | 0.16014 | 0.16014 | 0.0 | 4.46 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.01 Modify | 0.017282 | 0.017282 | 0.017282 | 0.0 | 0.48 Other | | 0.3392 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59847 ave 59847 max 59847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59847 Ave neighs/atom = 515.922 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 : 2022213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022213 -1961.6957 -1961.6957 -4450.3785 966.20485 8.9405976 -14326.281 -1961.6957 0 2022300 -1961.7529 -1961.7529 -295.76017 -654.45688 -124.91861 -107.90504 -1961.7529 0 2022400 -1961.7539 -1961.7539 9.4125743 39.964748 59.865281 -71.592306 -1961.7539 0 2022500 -1961.7539 -1961.7539 8.8093022 2.1640086 43.950962 -19.687064 -1961.7539 0 2022600 -1961.7539 -1961.7539 -1.3371675 7.1834876 4.9326314 -16.127622 -1961.7539 0 2022700 -1961.7539 -1961.7539 -3.4947597 -3.5300384 -2.117147 -4.8370938 -1961.7539 0 2022800 -1961.7539 -1961.7539 -0.057031621 -0.037634166 -0.038077774 -0.095382923 -1961.7539 0 2022900 -1961.7539 -1961.7539 -0.0056803153 0.0039962164 0.0094892797 -0.030526442 -1961.7539 0 2023000 -1961.7539 -1961.7539 4.8376098e-07 -1.4645449e-07 2.0728656e-06 -4.7512816e-07 -1961.7539 0 2023100 -1961.7539 -1961.7539 -1.402888e-07 -1.6489665e-07 -1.202918e-07 -1.3567797e-07 -1961.7539 0 2023120 -1961.7539 -1961.7539 -1.2027723e-07 -8.6422111e-08 -1.3132346e-07 -1.4308612e-07 -1961.7539 0 Loop time of 2.78481 on 1 procs for 907 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 = -1961.69568777 -1961.75389035 -1961.75389035 Force two-norm initial, final = 13.0208 2.12383e-10 Force max component initial, final = 12.4776 1.24622e-10 Final line search alpha, max atom move = 1 1.24622e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1941 | 2.1941 | 2.1941 | 0.0 | 78.79 Neigh | 0.28551 | 0.28551 | 0.28551 | 0.0 | 10.25 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 4.73 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.04 Other | | 0.172 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 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 : 2023120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023120 -1962.6062 -1962.6062 -5322.0166 922.83747 -10.008999 -16878.878 -1962.6062 0 2023200 -1962.6861 -1962.6861 -687.80416 -1514.6601 296.98507 -845.73744 -1962.6861 0 2023300 -1962.6888 -1962.6888 -55.40239 -28.262917 -91.428424 -46.51583 -1962.6888 0 2023400 -1962.6888 -1962.6888 2.3432966 -1.0612352 -1.6256073 9.7167323 -1962.6888 0 2023500 -1962.6888 -1962.6888 -7.1189502 -7.0476715 8.3628162 -22.671995 -1962.6888 0 2023600 -1962.6888 -1962.6888 -0.017806381 0.40973892 0.71668684 -1.1798449 -1962.6888 0 2023700 -1962.6888 -1962.6888 -0.33163145 -0.73580598 -0.39977857 0.1406902 -1962.6888 0 2023800 -1962.6888 -1962.6888 0.003612882 -0.012252203 0.004906091 0.018184758 -1962.6888 0 2023900 -1962.6888 -1962.6888 6.6592386e-06 6.0016866e-05 -6.5018193e-05 2.4979043e-05 -1962.6888 0 2024000 -1962.6888 -1962.6888 -1.5158249e-07 -2.3056639e-06 -2.9785582e-06 4.8294746e-06 -1962.6888 0 2024074 -1962.6888 -1962.6888 4.6691198e-08 6.8884123e-08 9.97229e-08 -2.8533429e-08 -1962.6888 0 Loop time of 1.92449 on 1 procs for 954 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 = -1962.60618492 -1962.68879864 -1962.68879864 Force two-norm initial, final = 15.3349 1.56595e-10 Force max component initial, final = 14.6953 8.67874e-11 Final line search alpha, max atom move = 1 8.67874e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.435 | 1.435 | 1.435 | 0.0 | 74.57 Neigh | 0.25652 | 0.25652 | 0.25652 | 0.0 | 13.33 Comm | 0.073643 | 0.073643 | 0.073643 | 0.0 | 3.83 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.06 Other | | 0.1579 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59933 ave 59933 max 59933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59933 Ave neighs/atom = 516.664 Neighbor list builds = 201 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 : 2024074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024074 -1963.6871 -1963.6871 -6208.49 724.72384 6.9178091 -19357.112 -1963.6871 0 2024100 -1963.7878 -1963.7878 -663.85105 -255.61621 -974.99387 -760.94307 -1963.7878 0 2024200 -1963.7981 -1963.7981 -276.11129 -557.16941 63.771242 -334.93569 -1963.7981 0 2024300 -1963.7982 -1963.7982 -7.9376442 -7.5784607 1.7359736 -17.970446 -1963.7982 0 2024400 -1963.7982 -1963.7982 -1.4716819 -1.6429681 -2.5884086 -0.18366898 -1963.7982 0 2024500 -1963.7982 -1963.7982 -4.706128 0.42827027 -8.6456193 -5.901035 -1963.7982 0 2024600 -1963.7982 -1963.7982 0.077588334 0.090156206 1.4556201 -1.3130113 -1963.7982 0 2024700 -1963.7982 -1963.7982 -0.67497379 0.073127317 -0.80527196 -1.2927767 -1963.7982 0 2024800 -1963.7982 -1963.7982 0.14377071 0.096088557 0.15602481 0.17919877 -1963.7982 0 2024900 -1963.7982 -1963.7982 -0.0046638568 0.044019606 -0.00018830846 -0.057822868 -1963.7982 0 2025000 -1963.7982 -1963.7982 -0.00093659297 -0.0015884084 -0.00049698261 -0.00072438796 -1963.7982 0 2025082 -1963.7982 -1963.7982 -3.4055979e-05 -7.3539838e-05 3.5951533e-05 -6.4579632e-05 -1963.7982 0 Loop time of 2.07696 on 1 procs for 1008 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 = -1963.68709968 -1963.79821481 -1963.79821481 Force two-norm initial, final = 17.5797 9.10635e-08 Force max component initial, final = 16.8454 6.39608e-08 Final line search alpha, max atom move = 1 6.39608e-08 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5889 | 1.5889 | 1.5889 | 0.0 | 76.50 Neigh | 0.20382 | 0.20382 | 0.20382 | 0.0 | 9.81 Comm | 0.085415 | 0.085415 | 0.085415 | 0.0 | 4.11 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.02 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.06 Other | | 0.1972 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59965 ave 59965 max 59965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59965 Ave neighs/atom = 516.94 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 : 2025082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025082 -1964.943 -1964.943 -7105.3503 396.98478 103.5823 -21816.618 -1964.943 0 2025100 -1965.0636 -1965.0636 322.67055 -239.39798 949.52021 257.88941 -1965.0636 0 2025200 -1965.0849 -1965.0849 134.991 -270.74492 -187.30135 863.01926 -1965.0849 0 2025300 -1965.0858 -1965.0858 11.593383 10.636186 14.897637 9.2463251 -1965.0858 0 2025400 -1965.0858 -1965.0858 -9.073323 -46.094408 14.084941 4.7894982 -1965.0858 0 2025500 -1965.0858 -1965.0858 1.1694536 1.2653838 -0.40301713 2.6459941 -1965.0858 0 2025600 -1965.0858 -1965.0858 -0.043283583 -0.077954669 -0.05928429 0.0073882099 -1965.0858 0 2025700 -1965.0858 -1965.0858 -0.0049762491 0.0049783068 -0.0027192504 -0.017187804 -1965.0858 0 2025800 -1965.0858 -1965.0858 -5.4313305e-05 -0.00014629085 3.259265e-05 -4.9241714e-05 -1965.0858 0 2025894 -1965.0858 -1965.0858 -5.0074106e-07 -5.6085675e-07 -4.9373291e-07 -4.4763353e-07 -1965.0858 0 Loop time of 2.54973 on 1 procs for 812 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 = -1964.94300561 -1965.08584598 -1965.08584598 Force two-norm initial, final = 19.8015 7.6574e-10 Force max component initial, final = 18.9761 4.87515e-10 Final line search alpha, max atom move = 1 4.87515e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8148 | 1.8148 | 1.8148 | 0.0 | 71.18 Neigh | 0.37673 | 0.37673 | 0.37673 | 0.0 | 14.78 Comm | 0.11677 | 0.11677 | 0.11677 | 0.0 | 4.58 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.04 Other | | 0.24 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 2025894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025894 -1966.3704 -1966.3704 -7820.1107 -106.57316 243.1363 -23596.895 -1966.3704 0 2025900 -1966.4857 -1966.4857 -5812.2301 -6807.7734 -7754.8057 -2874.1111 -1966.4857 0 2026000 -1966.5405 -1966.5405 456.02874 319.74623 1153.4249 -105.08489 -1966.5405 0 2026100 -1966.5436 -1966.5436 10.899856 -66.630116 14.640642 84.68904 -1966.5436 0 2026200 -1966.5436 -1966.5436 8.6977057 1.6619114 14.82699 9.6042152 -1966.5436 0 2026300 -1966.5437 -1966.5437 0.30399299 3.9791197 -3.4968794 0.42973865 -1966.5437 0 2026400 -1966.5437 -1966.5437 2.2402766 0.35258354 2.5916517 3.7765944 -1966.5437 0 2026500 -1966.5437 -1966.5437 -1.2726943 -1.5784495 -0.37072248 -1.868911 -1966.5437 0 2026600 -1966.5437 -1966.5437 0.13480887 0.53958638 -0.0023569107 -0.13280286 -1966.5437 0 2026700 -1966.5437 -1966.5437 0.011843939 0.0090846914 -0.029965154 0.056412281 -1966.5437 0 2026800 -1966.5437 -1966.5437 0.00022405378 -0.0005555297 0.0002028945 0.0010247965 -1966.5437 0 2026900 -1966.5437 -1966.5437 3.2670207e-05 -5.535686e-06 8.188128e-05 2.1665026e-05 -1966.5437 0 2027000 -1966.5437 -1966.5437 -5.6449319e-05 -4.1868506e-05 -0.0001294944 2.0149466e-06 -1966.5437 0 2027100 -1966.5437 -1966.5437 7.5939271e-08 9.9021735e-07 -7.2484797e-07 -3.7551565e-08 -1966.5437 0 2027200 -1966.5437 -1966.5437 9.1467991e-09 -2.8519461e-08 1.59808e-09 5.4361779e-08 -1966.5437 0 2027230 -1966.5437 -1966.5437 -1.5943736e-08 -3.8884821e-08 -8.7721338e-09 -1.7425196e-10 -1966.5437 0 Loop time of 3.80609 on 1 procs for 1336 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 = -1966.37042684 -1966.54365033 -1966.54365033 Force two-norm initial, final = 21.4417 4.53024e-11 Force max component initial, final = 20.5129 3.37786e-11 Final line search alpha, max atom move = 1 3.37786e-11 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8896 | 2.8896 | 2.8896 | 0.0 | 75.92 Neigh | 0.37483 | 0.37483 | 0.37483 | 0.0 | 9.85 Comm | 0.18325 | 0.18325 | 0.18325 | 0.0 | 4.81 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.05 Other | | 0.3563 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 2027230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027230 -1967.9443 -1967.9443 -8421.7797 -821.34606 480.23755 -24924.231 -1967.9443 0 2027300 -1968.1373 -1968.1373 563.13477 1248.7536 872.09794 -431.44723 -1968.1373 0 2027400 -1968.1423 -1968.1423 -132.86106 -86.493506 -184.82913 -127.26054 -1968.1423 0 2027500 -1968.1423 -1968.1423 36.092563 14.621558 79.522355 14.133776 -1968.1423 0 2027600 -1968.1424 -1968.1424 9.3952672 4.1253831 10.53576 13.524659 -1968.1424 0 2027700 -1968.1424 -1968.1424 11.541023 3.0974381 8.6290332 22.896599 -1968.1424 0 2027800 -1968.1424 -1968.1424 0.0065700999 0.0073622442 0.013421776 -0.0010737204 -1968.1424 0 2027900 -1968.1424 -1968.1424 1.3032049e-05 2.726808e-05 1.4793594e-05 -2.9655274e-06 -1968.1424 0 2028000 -1968.1424 -1968.1424 -2.1047171e-07 2.1566469e-07 4.782355e-08 -8.9490338e-07 -1968.1424 0 2028100 -1968.1424 -1968.1424 -4.5886641e-08 -8.4701898e-08 -5.9920478e-08 6.9624538e-09 -1968.1424 0 2028200 -1968.1424 -1968.1424 -4.8731426e-09 3.9684218e-08 -3.7422334e-09 -5.0561412e-08 -1968.1424 0 2028222 -1968.1424 -1968.1424 3.1148103e-08 5.3816737e-08 3.9944921e-08 -3.173495e-10 -1968.1424 0 Loop time of 2.89461 on 1 procs for 992 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 = -1967.94426519 -1968.14236015 -1968.14236015 Force two-norm initial, final = 22.6797 6.68511e-11 Force max component initial, final = 21.6535 4.67192e-11 Final line search alpha, max atom move = 1 4.67192e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1199 | 2.1199 | 2.1199 | 0.0 | 73.24 Neigh | 0.31645 | 0.31645 | 0.31645 | 0.0 | 10.93 Comm | 0.11488 | 0.11488 | 0.11488 | 0.0 | 3.97 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.05 Other | | 0.3417 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 240 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 : 2028222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028222 -1969.6077 -1969.6077 -8634.0492 -1735.5143 1037.6798 -25204.313 -1969.6077 0 2028300 -1969.8104 -1969.8104 1.7919046 -1323.2263 34.437639 1294.1644 -1969.8104 0 2028400 -1969.8156 -1969.8156 34.895068 2.9694389 -0.67947857 102.39524 -1969.8156 0 2028500 -1969.8157 -1969.8157 -0.45293378 -23.326131 -11.34163 33.30896 -1969.8157 0 2028600 -1969.8158 -1969.8158 -20.589617 -4.3192589 -41.87977 -15.569822 -1969.8158 0 2028700 -1969.8158 -1969.8158 -0.41242641 -1.9269352 11.199187 -10.509531 -1969.8158 0 2028800 -1969.8158 -1969.8158 0.28315626 -0.03024427 0.45852694 0.42118609 -1969.8158 0 2028900 -1969.8158 -1969.8158 -0.17547275 -0.58985356 -0.26899749 0.3324328 -1969.8158 0 2029000 -1969.8158 -1969.8158 -0.15050965 -0.21207218 -0.084849093 -0.15460768 -1969.8158 0 2029100 -1969.8158 -1969.8158 -0.19326008 -0.086935608 -0.30960534 -0.18323929 -1969.8158 0 2029200 -1969.8158 -1969.8158 -0.087471182 0.13749292 -0.20306037 -0.1968461 -1969.8158 0 2029300 -1969.8158 -1969.8158 0.0045776787 0.1090213 -0.0068569506 -0.088431316 -1969.8158 0 2029400 -1969.8158 -1969.8158 -0.00028047876 0.0045939554 -0.0014567786 -0.0039786132 -1969.8158 0 2029500 -1969.8158 -1969.8158 -4.6167844e-06 3.3448518e-05 -1.2642524e-05 -3.4656347e-05 -1969.8158 0 2029600 -1969.8158 -1969.8158 3.77289e-08 2.7049973e-07 1.3535241e-08 -1.7084827e-07 -1969.8158 0 2029635 -1969.8158 -1969.8158 2.6897623e-07 4.7912824e-07 1.1644482e-07 2.1135563e-07 -1969.8158 0 Loop time of 3.74077 on 1 procs for 1413 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 = -1969.6076966 -1969.81576356 -1969.81576356 Force two-norm initial, final = 23.0094 4.79776e-10 Force max component initial, final = 21.8828 4.15674e-10 Final line search alpha, max atom move = 1 4.15674e-10 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7765 | 2.7765 | 2.7765 | 0.0 | 74.22 Neigh | 0.46573 | 0.46573 | 0.46573 | 0.0 | 12.45 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 4.07 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.05 Other | | 0.3441 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60130 ave 60130 max 60130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60130 Ave neighs/atom = 518.362 Neighbor list builds = 288 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 : 2029635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029635 -1971.2562 -1971.2562 -8377.5513 -2939.0589 1764.4035 -23957.999 -1971.2562 0 2029700 -1971.4403 -1971.4403 -63.857947 177.69697 -496.73391 127.46311 -1971.4403 0 2029800 -1971.4473 -1971.4473 9.6565623 56.730097 -32.240354 4.4799438 -1971.4473 0 2029900 -1971.4474 -1971.4474 -23.105376 7.1713604 5.8669782 -82.354466 -1971.4474 0 2030000 -1971.4474 -1971.4474 -1.5067575 -1.6746977 -3.0500608 0.20448581 -1971.4474 0 2030100 -1971.4474 -1971.4474 -2.8032176 -3.44713 -4.5109458 -0.45157707 -1971.4474 0 2030200 -1971.4474 -1971.4474 0.55538417 0.25462217 4.0077819 -2.5962516 -1971.4474 0 2030300 -1971.4474 -1971.4474 -2.7077286 -1.6236306 -2.8698862 -3.6296691 -1971.4474 0 2030400 -1971.4474 -1971.4474 -0.35390239 -0.88411239 -0.62703809 0.44944331 -1971.4474 0 2030500 -1971.4474 -1971.4474 0.23966931 0.33123329 0.18723489 0.20053975 -1971.4474 0 2030600 -1971.4474 -1971.4474 -0.055381653 -0.063489266 -0.040482588 -0.062173105 -1971.4474 0 2030694 -1971.4474 -1971.4474 -0.00060215961 0.011208301 -0.007382985 -0.0056317947 -1971.4474 0 Loop time of 3.39485 on 1 procs for 1059 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 = -1971.25623591 -1971.44738797 -1971.44738797 Force two-norm initial, final = 22.0326 2.70343e-05 Force max component initial, final = 20.7876 9.71857e-06 Final line search alpha, max atom move = 1 9.71857e-06 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4842 | 2.4842 | 2.4842 | 0.0 | 73.18 Neigh | 0.50238 | 0.50238 | 0.50238 | 0.0 | 14.80 Comm | 0.12045 | 0.12045 | 0.12045 | 0.0 | 3.55 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.04 Other | | 0.2862 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60226 ave 60226 max 60226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60226 Ave neighs/atom = 519.19 Neighbor list builds = 240 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 : 2030694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030694 -1972.724 -1972.724 -7525.3573 -4341.9622 2654.8552 -20888.965 -1972.724 0 2030700 -1972.82 -1972.82 -1625.9018 -2070.7046 -1917.2745 -889.72619 -1972.82 0 2030800 -1972.8668 -1972.8668 -47.182108 -55.53751 -39.627005 -46.381808 -1972.8668 0 2030900 -1972.867 -1972.867 42.903995 -24.566687 24.321366 128.95731 -1972.867 0 2031000 -1972.867 -1972.867 -7.3372137 6.0479999 -13.379282 -14.680359 -1972.867 0 2031100 -1972.867 -1972.867 -11.254639 -43.339428 -30.70341 40.278921 -1972.867 0 2031200 -1972.867 -1972.867 0.41549702 0.090163035 0.97060248 0.18572553 -1972.867 0 2031300 -1972.867 -1972.867 -0.0068855521 0.0090442664 -0.045839823 0.0161389 -1972.867 0 2031400 -1972.867 -1972.867 8.4511231e-05 8.903892e-05 8.945009e-05 7.5044685e-05 -1972.867 0 2031500 -1972.867 -1972.867 -1.3822553e-08 4.4955341e-08 1.0831305e-07 -1.9473605e-07 -1972.867 0 2031544 -1972.867 -1972.867 2.8469461e-08 -1.3610504e-07 2.9719297e-07 -7.5679547e-08 -1972.867 0 Loop time of 2.70638 on 1 procs for 850 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 = -1972.72396081 -1972.86702058 -1972.86702058 Force two-norm initial, final = 19.5341 2.97489e-10 Force max component initial, final = 18.1142 2.57562e-10 Final line search alpha, max atom move = 1 2.57562e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8824 | 1.8824 | 1.8824 | 0.0 | 69.55 Neigh | 0.40814 | 0.40814 | 0.40814 | 0.0 | 15.08 Comm | 0.17295 | 0.17295 | 0.17295 | 0.0 | 6.39 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.04 Other | | 0.2416 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 Neighbor list builds = 232 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031544 -1973.8125 -1973.8125 -5663.5342 -5930.8985 3999.7204 -15059.425 -1973.8125 0 2031600 -1973.8837 -1973.8837 -502.25084 291.65462 -541.50789 -1256.8993 -1973.8837 0 2031700 -1973.8861 -1973.8861 28.288861 22.6989 32.554133 29.613551 -1973.8861 0 2031800 -1973.8862 -1973.8862 5.1357251 16.22577 7.3618282 -8.1804229 -1973.8862 0 2031900 -1973.8862 -1973.8862 0.61083975 5.6680203 1.7162561 -5.5517572 -1973.8862 0 2032000 -1973.8862 -1973.8862 -0.86261274 -1.0795353 -1.1332283 -0.37507466 -1973.8862 0 2032100 -1973.8862 -1973.8862 -2.2366597 -5.4249864 5.6059626 -6.8909554 -1973.8862 0 2032200 -1973.8862 -1973.8862 -0.0035828095 -0.0020325728 0.010202248 -0.018918104 -1973.8862 0 2032290 -1973.8862 -1973.8862 0.00047490087 0.00049830069 0.00045823717 0.00046816477 -1973.8862 0 Loop time of 2.22399 on 1 procs for 746 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 = -1973.81251897 -1973.88621411 -1973.88621411 Force two-norm initial, final = 15.0653 7.14297e-07 Force max component initial, final = 13.0526 4.318e-07 Final line search alpha, max atom move = 1 4.318e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5478 | 1.5478 | 1.5478 | 0.0 | 69.60 Neigh | 0.39132 | 0.39132 | 0.39132 | 0.0 | 17.60 Comm | 0.072733 | 0.072733 | 0.072733 | 0.0 | 3.27 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.04 Other | | 0.211 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 2032290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032290 -1974.3602 -1974.3602 -2683.8932 -6247.6868 5425.4515 -7229.4443 -1974.3602 0 2032300 -1974.3733 -1974.3733 -2546.0244 -5571.2716 -1649.8107 -416.99095 -1974.3733 0 2032400 -1974.3779 -1974.3779 -156.19306 62.656235 -377.48019 -153.75524 -1974.3779 0 2032500 -1974.3781 -1974.3781 7.9048197 38.937744 -18.597226 3.3739412 -1974.3781 0 2032600 -1974.3781 -1974.3781 -0.35253194 -5.3743 -1.9664496 6.2831538 -1974.3781 0 2032700 -1974.3781 -1974.3781 -0.10489307 1.912539 -2.3590976 0.13187943 -1974.3781 0 2032800 -1974.3781 -1974.3781 0.6114285 1.1526301 -0.09025089 0.77190626 -1974.3781 0 2032900 -1974.3781 -1974.3781 -0.47328838 -1.0616135 -0.54746322 0.18921157 -1974.3781 0 2033000 -1974.3781 -1974.3781 0.05572269 -0.24183568 -0.55411255 0.9631163 -1974.3781 0 2033100 -1974.3781 -1974.3781 0.00044165927 0.0013780101 0.005144341 -0.0051973733 -1974.3781 0 2033200 -1974.3781 -1974.3781 1.2933833e-05 1.4644497e-05 1.0816382e-05 1.3340619e-05 -1974.3781 0 2033294 -1974.3781 -1974.3781 -2.3317262e-07 -3.7706811e-07 -7.0379488e-07 3.8134515e-07 -1974.3781 0 Loop time of 2.93412 on 1 procs for 1004 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 = -1974.36020118 -1974.37814988 -1974.37814988 Force two-norm initial, final = 9.74905 8.3943e-10 Force max component initial, final = 6.26394 6.09548e-10 Final line search alpha, max atom move = 1 6.09548e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.287 | 2.287 | 2.287 | 0.0 | 77.94 Neigh | 0.35162 | 0.35162 | 0.35162 | 0.0 | 11.98 Comm | 0.082467 | 0.082467 | 0.082467 | 0.0 | 2.81 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.04 Other | | 0.2116 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 180 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 : 2033294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033294 -1974.3482 -1974.3482 167.48448 -6369.6209 6412.0795 459.99486 -1974.3482 0 2033300 -1974.3498 -1974.3498 218.88671 186.06983 551.08974 -80.49944 -1974.3498 0 2033400 -1974.3498 -1974.3498 -2.0004708 -3.3906999 0.84190122 -3.4526138 -1974.3498 0 2033500 -1974.3498 -1974.3498 -0.11877482 0.9754012 -1.1749876 -0.15673809 -1974.3498 0 2033600 -1974.3498 -1974.3498 0.21209426 0.52899793 -0.41341646 0.5207013 -1974.3498 0 2033700 -1974.3498 -1974.3498 -0.014095719 -0.013464301 -0.018321541 -0.010501316 -1974.3498 0 2033800 -1974.3498 -1974.3498 2.9569313e-05 4.1833402e-05 4.1727035e-05 5.1475024e-06 -1974.3498 0 2033900 -1974.3498 -1974.3498 -6.2141889e-07 -1.1733325e-06 2.8589608e-07 -9.7682022e-07 -1974.3498 0 2034000 -1974.3498 -1974.3498 -3.0613677e-08 -1.9955736e-08 -5.1649437e-08 -2.0235859e-08 -1974.3498 0 2034083 -1974.3498 -1974.3498 -3.6429658e-08 6.3990789e-08 -7.0492429e-08 -1.0278733e-07 -1974.3498 0 Loop time of 2.49458 on 1 procs for 789 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 = -1974.34823511 -1974.34979729 -1974.34979729 Force two-norm initial, final = 7.84113 1.46435e-10 Force max component initial, final = 5.5549 8.90461e-11 Final line search alpha, max atom move = 1 8.90461e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0907 | 2.0907 | 2.0907 | 0.0 | 83.81 Neigh | 0.14126 | 0.14126 | 0.14126 | 0.0 | 5.66 Comm | 0.067866 | 0.067866 | 0.067866 | 0.0 | 2.72 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.04 Other | | 0.1934 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 60 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 : 2034083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034083 -1974.4382 -1974.4382 -498.72923 -88.89596 -68.000276 -1339.2915 -1974.4382 0 2034100 -1974.4387 -1974.4387 -20.822571 -59.820767 72.929576 -75.576523 -1974.4387 0 2034200 -1974.4387 -1974.4387 -7.2161973 -33.161125 -8.2202221 19.732755 -1974.4387 0 2034300 -1974.4388 -1974.4388 1.1604611 5.7201429 1.3184222 -3.5571819 -1974.4388 0 2034400 -1974.4388 -1974.4388 0.0032649453 0.093854585 0.038657328 -0.12271708 -1974.4388 0 2034500 -1974.4388 -1974.4388 0.0043724497 0.039570188 -0.069784107 0.043331268 -1974.4388 0 2034600 -1974.4388 -1974.4388 9.8016821e-05 7.001403e-05 0.00023583472 -1.179829e-05 -1974.4388 0 2034700 -1974.4388 -1974.4388 1.4871562e-05 1.1809375e-05 1.7084374e-05 1.5720935e-05 -1974.4388 0 2034800 -1974.4388 -1974.4388 2.7642547e-07 2.4337873e-06 -1.1670349e-06 -4.3747605e-07 -1974.4388 0 2034900 -1974.4388 -1974.4388 -3.2810015e-09 6.3077479e-08 -9.9276478e-08 2.6355994e-08 -1974.4388 0 2034917 -1974.4388 -1974.4388 -4.2248836e-08 -5.8076958e-08 -1.1702426e-07 4.835471e-08 -1974.4388 0 Loop time of 2.01172 on 1 procs for 834 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 = -1974.43818991 -1974.43875123 -1974.43875123 Force two-norm initial, final = 1.22811 1.36e-10 Force max component initial, final = 1.16026 1.01378e-10 Final line search alpha, max atom move = 1 1.01378e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6129 | 1.6129 | 1.6129 | 0.0 | 80.18 Neigh | 0.10307 | 0.10307 | 0.10307 | 0.0 | 5.12 Comm | 0.085251 | 0.085251 | 0.085251 | 0.0 | 4.24 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.023212 | 0.023212 | 0.023212 | 0.0 | 1.15 Other | | 0.187 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2034917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034917 -1974.0264 -1974.0264 2342.6594 -5994.8037 6842.7765 6180.0054 -1974.0264 0 2035000 -1974.0389 -1974.0389 121.46209 -73.673018 314.00731 124.05197 -1974.0389 0 2035100 -1974.0391 -1974.0391 4.2600132 4.077176 6.0885376 2.6143259 -1974.0391 0 2035200 -1974.0391 -1974.0391 2.5600476 2.6513271 2.4875602 2.5412556 -1974.0391 0 2035300 -1974.0391 -1974.0391 -0.097151957 -0.19211978 -1.0971715 0.99783539 -1974.0391 0 2035400 -1974.0391 -1974.0391 -0.093980265 -0.017132087 -0.17039018 -0.09441853 -1974.0391 0 2035500 -1974.0391 -1974.0391 0.023113173 0.029989389 0.020241108 0.019109023 -1974.0391 0 2035600 -1974.0391 -1974.0391 -0.00056598786 -0.00065839676 -0.00034939327 -0.00069017354 -1974.0391 0 2035700 -1974.0391 -1974.0391 -1.0150478e-06 -6.5051159e-07 -1.3993761e-06 -9.9525559e-07 -1974.0391 0 2035800 -1974.0391 -1974.0391 2.8534348e-08 1.3669448e-07 -1.5314035e-07 1.0204891e-07 -1974.0391 0 2035818 -1974.0391 -1974.0391 4.1268918e-08 3.7712761e-08 4.4196204e-08 4.1897788e-08 -1974.0391 0 Loop time of 3.60125 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 = -1974.02637572 -1974.03909437 -1974.03909437 Force two-norm initial, final = 9.69689 7.27897e-11 Force max component initial, final = 5.92791 3.82831e-11 Final line search alpha, max atom move = 1 3.82831e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5895 | 2.5895 | 2.5895 | 0.0 | 71.91 Neigh | 0.42989 | 0.42989 | 0.42989 | 0.0 | 11.94 Comm | 0.15559 | 0.15559 | 0.15559 | 0.0 | 4.32 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.04 Other | | 0.4245 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 2035818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035818 -1973.3958 -1973.3958 3827.5021 -4925.8445 6570.9506 9837.4002 -1973.3958 0 2035900 -1973.4236 -1973.4236 -18.351407 -263.60418 -132.23182 340.78177 -1973.4236 0 2036000 -1973.4242 -1973.4242 -12.547192 -22.20405 -41.392345 25.954819 -1973.4242 0 2036100 -1973.4242 -1973.4242 -0.60641836 5.6537417 -25.324049 17.851052 -1973.4242 0 2036200 -1973.4242 -1973.4242 1.7932093 -0.46366816 1.7552572 4.0880389 -1973.4242 0 2036300 -1973.4242 -1973.4242 0.18783467 0.74808744 -0.075793794 -0.10878965 -1973.4242 0 2036400 -1973.4242 -1973.4242 0.018732395 0.0034713501 0.011166341 0.041559493 -1973.4242 0 2036500 -1973.4242 -1973.4242 0.012500987 0.0092182195 0.016796502 0.011488239 -1973.4242 0 2036600 -1973.4242 -1973.4242 1.1246417e-07 1.0431813e-07 1.246004e-07 1.0847397e-07 -1973.4242 0 2036623 -1973.4242 -1973.4242 1.5345717e-07 2.7604763e-07 -1.771384e-08 2.0203772e-07 -1973.4242 0 Loop time of 1.7727 on 1 procs for 805 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 = -1973.39583555 -1973.42420261 -1973.42420261 Force two-norm initial, final = 11.456 3.14258e-10 Force max component initial, final = 8.52321 2.3927e-10 Final line search alpha, max atom move = 1 2.3927e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 72.98 Neigh | 0.23912 | 0.23912 | 0.23912 | 0.0 | 13.49 Comm | 0.095474 | 0.095474 | 0.095474 | 0.0 | 5.39 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.06 Other | | 0.1431 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 222 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 : 2036623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036623 -1972.7171 -1972.7171 4419.0305 -4012.6687 5966.447 11303.313 -1972.7171 0 2036700 -1972.7513 -1972.7513 -108.25377 -72.728032 -49.201793 -202.83149 -1972.7513 0 2036800 -1972.7516 -1972.7516 -15.107616 13.652268 -24.115094 -34.860022 -1972.7516 0 2036900 -1972.7516 -1972.7516 -10.005542 -6.3171486 -9.0867269 -14.612751 -1972.7516 0 2037000 -1972.7516 -1972.7516 -2.3536194 -2.3854153 1.3958375 -6.0712804 -1972.7516 0 2037100 -1972.7516 -1972.7516 0.41168913 0.6510802 0.83322365 -0.24923647 -1972.7516 0 2037200 -1972.7516 -1972.7516 0.04536216 0.21851774 -0.10067458 0.018243312 -1972.7516 0 2037300 -1972.7516 -1972.7516 0.0059852626 0.00015258958 0.0052261975 0.012577001 -1972.7516 0 2037350 -1972.7516 -1972.7516 -0.0021451343 -0.0011575359 -0.0025929382 -0.0026849286 -1972.7516 0 Loop time of 2.68266 on 1 procs for 727 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 = -1972.71707532 -1972.75164792 -1972.75164792 Force two-norm initial, final = 12.0226 4.87939e-06 Force max component initial, final = 9.79527 2.3266e-06 Final line search alpha, max atom move = 1 2.3266e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8827 | 1.8827 | 1.8827 | 0.0 | 70.18 Neigh | 0.33622 | 0.33622 | 0.33622 | 0.0 | 12.53 Comm | 0.13783 | 0.13783 | 0.13783 | 0.0 | 5.14 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.04 Other | | 0.3246 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 2037350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037350 -1972.0982 -1972.0982 3889.3619 -3273.7709 4849.0566 10092.8 -1972.0982 0 2037400 -1972.1263 -1972.1263 -56.95834 -38.379898 -43.78589 -88.709231 -1972.1263 0 2037500 -1972.1273 -1972.1273 -1.5395998 -18.107903 34.151149 -20.662046 -1972.1273 0 2037600 -1972.1273 -1972.1273 -5.5614886 14.123041 -12.269142 -18.538365 -1972.1273 0 2037700 -1972.1273 -1972.1273 0.58516639 1.9326322 0.066428489 -0.2435615 -1972.1273 0 2037800 -1972.1273 -1972.1273 -0.014609888 -0.008918521 -0.0064530888 -0.028458053 -1972.1273 0 2037900 -1972.1273 -1972.1273 -0.07917338 -0.08376461 -0.073840167 -0.079915363 -1972.1273 0 2037904 -1972.1273 -1972.1273 -0.1612722 -0.15290159 -0.21596207 -0.11495293 -1972.1273 0 Loop time of 2.0911 on 1 procs for 554 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 = -1972.09820642 -1972.12727859 -1972.12727859 Force two-norm initial, final = 10.5176 0.00025082 Force max component initial, final = 8.74834 0.00018722 Final line search alpha, max atom move = 1 0.00018722 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3933 | 1.3933 | 1.3933 | 0.0 | 66.63 Neigh | 0.39682 | 0.39682 | 0.39682 | 0.0 | 18.98 Comm | 0.074947 | 0.074947 | 0.074947 | 0.0 | 3.58 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.04 Other | | 0.225 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60202 ave 60202 max 60202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60202 Ave neighs/atom = 518.983 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 : 2037904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037904 -1971.5957 -1971.5957 3241.7723 -2384.6669 3702.7278 8407.2561 -1971.5957 0 2038000 -1971.6152 -1971.6152 -10.778342 34.015061 -2.5200026 -63.830084 -1971.6152 0 2038100 -1971.6155 -1971.6155 -12.154146 -13.724862 -2.6928054 -20.044772 -1971.6155 0 2038200 -1971.6155 -1971.6155 3.2576523 2.5517006 13.064743 -5.8434869 -1971.6155 0 2038300 -1971.6155 -1971.6155 -0.92224816 -0.77561701 -0.77687217 -1.2142553 -1971.6155 0 2038394 -1971.6155 -1971.6155 -0.25435343 -0.62612504 -0.46950161 0.33256635 -1971.6155 0 Loop time of 1.11231 on 1 procs for 490 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 = -1971.5957176 -1971.61546601 -1971.61546601 Force two-norm initial, final = 8.56171 0.000797528 Force max component initial, final = 7.28889 0.000542975 Final line search alpha, max atom move = 1 0.000542975 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82004 | 0.82004 | 0.82004 | 0.0 | 73.72 Neigh | 0.15859 | 0.15859 | 0.15859 | 0.0 | 14.26 Comm | 0.052762 | 0.052762 | 0.052762 | 0.0 | 4.74 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.06 Other | | 0.08017 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2038394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038394 -1971.2421 -1971.2421 2253.2814 -1529.8336 2399.8158 5889.8619 -1971.2421 0 2038400 -1971.2486 -1971.2486 -114.66773 -1267.5028 1921.4191 -997.91946 -1971.2486 0 2038500 -1971.2519 -1971.2519 -222.71482 -92.493139 -757.55832 181.90699 -1971.2519 0 2038600 -1971.252 -1971.252 -21.089366 -17.799931 -33.070427 -12.39774 -1971.252 0 2038700 -1971.252 -1971.252 -1.0013372 -7.1787473 24.526618 -20.351882 -1971.252 0 2038800 -1971.252 -1971.252 -0.57867776 -1.0018175 -0.70644509 -0.027770645 -1971.252 0 2038900 -1971.252 -1971.252 0.48751636 0.55402436 1.1300351 -0.22151033 -1971.252 0 2039000 -1971.252 -1971.252 0.20092783 0.39712659 -0.24608724 0.45174415 -1971.252 0 2039100 -1971.252 -1971.252 -0.13918938 -0.2189513 -0.19771289 -0.00090396759 -1971.252 0 2039200 -1971.252 -1971.252 -0.00010225275 0.00024937054 -0.00047773786 -7.8390946e-05 -1971.252 0 2039300 -1971.252 -1971.252 -3.1405033e-06 -6.0116216e-06 -8.8566191e-07 -2.5242263e-06 -1971.252 0 2039400 -1971.252 -1971.252 8.3519759e-08 2.0039641e-07 1.2045281e-07 -7.0289947e-08 -1971.252 0 2039407 -1971.252 -1971.252 -7.465381e-08 -2.4506433e-07 -1.1191563e-07 1.3301853e-07 -1971.252 0 Loop time of 2.89623 on 1 procs for 1013 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 = -1971.2420882 -1971.25198523 -1971.25198523 Force two-norm initial, final = 5.91209 2.62667e-10 Force max component initial, final = 5.1073 2.1254e-10 Final line search alpha, max atom move = 1 2.1254e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2547 | 2.2547 | 2.2547 | 0.0 | 77.85 Neigh | 0.25697 | 0.25697 | 0.25697 | 0.0 | 8.87 Comm | 0.090095 | 0.090095 | 0.090095 | 0.0 | 3.11 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.05 Other | | 0.2926 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 2039407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039407 -1971.0538 -1971.0538 1191.1032 -822.78376 1247.9592 3148.1341 -1971.0538 0 2039500 -1971.0566 -1971.0566 65.703223 118.98754 90.761294 -12.639167 -1971.0566 0 2039600 -1971.0567 -1971.0567 3.3699493 -2.3804872 -6.65147 19.141805 -1971.0567 0 2039700 -1971.0567 -1971.0567 1.132684 0.94167032 1.3265496 1.129832 -1971.0567 0 2039800 -1971.0567 -1971.0567 -1.1972723 -1.9697522 -1.8694337 0.24736881 -1971.0567 0 2039900 -1971.0567 -1971.0567 -0.027233768 0.041294202 -0.45475065 0.33175514 -1971.0567 0 2040000 -1971.0567 -1971.0567 -0.0024301758 0.023864372 -0.023075872 -0.0080790268 -1971.0567 0 2040049 -1971.0567 -1971.0567 0.0046247945 0.069734803 -0.087567609 0.031707189 -1971.0567 0 Loop time of 1.25191 on 1 procs for 642 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 = -1971.05380854 -1971.05669673 -1971.05669673 Force two-norm initial, final = 3.15218 0.000121224 Force max component initial, final = 2.73021 7.59472e-05 Final line search alpha, max atom move = 1 7.59472e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93516 | 0.93516 | 0.93516 | 0.0 | 74.70 Neigh | 0.1535 | 0.1535 | 0.1535 | 0.0 | 12.26 Comm | 0.058943 | 0.058943 | 0.058943 | 0.0 | 4.71 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.06 Other | | 0.1035 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 2040049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040049 -1971.0368 -1971.0368 60.773259 -231.79996 105.88016 308.23958 -1971.0368 0 2040100 -1971.0368 -1971.0368 -6.1213234 -5.3661866 -7.3421628 -5.6556208 -1971.0368 0 2040200 -1971.0368 -1971.0368 -0.092799291 0.11999698 -0.023168958 -0.3752259 -1971.0368 0 2040300 -1971.0368 -1971.0368 0.0020833507 0.011058204 0.00027736368 -0.0050855157 -1971.0368 0 2040400 -1971.0368 -1971.0368 0.00027005392 0.00026620959 0.00028203734 0.00026191483 -1971.0368 0 2040500 -1971.0368 -1971.0368 -7.7369538e-07 -2.2752494e-06 4.6499052e-08 -9.2335797e-08 -1971.0368 0 2040566 -1971.0368 -1971.0368 -1.029312e-07 -1.3998061e-07 -4.6039859e-08 -1.2277314e-07 -1971.0368 0 Loop time of 1.22278 on 1 procs for 517 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 = -1971.03675834 -1971.03679347 -1971.03679347 Force two-norm initial, final = 0.361596 1.95752e-10 Force max component initial, final = 0.267338 1.21407e-10 Final line search alpha, max atom move = 1 1.21407e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9693 | 0.9693 | 0.9693 | 0.0 | 79.27 Neigh | 0.096973 | 0.096973 | 0.096973 | 0.0 | 7.93 Comm | 0.048179 | 0.048179 | 0.048179 | 0.0 | 3.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.05 Other | | 0.1075 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040566 -1971.1907 -1971.1907 -902.45877 616.82963 -930.94142 -2393.2645 -1971.1907 0 2040600 -1971.1923 -1971.1923 -7.1016693 338.31417 -173.29649 -186.32269 -1971.1923 0 2040700 -1971.1924 -1971.1924 25.808189 -25.345186 64.429392 38.34036 -1971.1924 0 2040800 -1971.1924 -1971.1924 -6.5704623 -4.2433041 -10.529593 -4.93849 -1971.1924 0 2040900 -1971.1924 -1971.1924 0.502096 0.02290401 0.4259413 1.0574427 -1971.1924 0 2041000 -1971.1924 -1971.1924 0.26752788 0.36845524 -0.085482697 0.5196111 -1971.1924 0 2041100 -1971.1924 -1971.1924 0.0012458611 -0.010123965 0.0066051385 0.0072564097 -1971.1924 0 2041200 -1971.1924 -1971.1924 -9.7027215e-05 -1.628656e-05 -0.00077873688 0.00050394179 -1971.1924 0 2041300 -1971.1924 -1971.1924 -2.4782742e-06 -1.5424416e-06 -5.4304636e-06 -4.6191729e-07 -1971.1924 0 2041367 -1971.1924 -1971.1924 1.7756367e-09 1.8210919e-08 2.7225655e-08 -4.0109664e-08 -1971.1924 0 Loop time of 1.85914 on 1 procs for 801 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 = -1971.19069372 -1971.19238039 -1971.19238039 Force two-norm initial, final = 2.38652 7.03206e-11 Force max component initial, final = 2.0757 3.47878e-11 Final line search alpha, max atom move = 1 3.47878e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4524 | 1.4524 | 1.4524 | 0.0 | 78.12 Neigh | 0.14412 | 0.14412 | 0.14412 | 0.0 | 7.75 Comm | 0.079588 | 0.079588 | 0.079588 | 0.0 | 4.28 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.06 Other | | 0.1817 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 2041367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041367 -1971.5111 -1971.5111 -1952.1748 1300.6329 -2036.7476 -5120.4098 -1971.5111 0 2041400 -1971.5182 -1971.5182 -225.45099 -248.7076 36.565522 -464.2109 -1971.5182 0 2041500 -1971.5187 -1971.5187 -124.4004 -176.92533 -157.36676 -38.909104 -1971.5187 0 2041600 -1971.5187 -1971.5187 3.4881624 10.035262 2.9606436 -2.5314181 -1971.5187 0 2041700 -1971.5187 -1971.5187 -0.69940342 -0.39592461 -5.086931 3.3846453 -1971.5187 0 2041798 -1971.5187 -1971.5187 -1.2318305 -1.0831519 0.23214706 -2.8444865 -1971.5187 0 Loop time of 1.37255 on 1 procs for 431 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.51111845 -1971.51871677 -1971.51871677 Force two-norm initial, final = 5.10699 0.00278404 Force max component initial, final = 4.44075 0.00246697 Final line search alpha, max atom move = 1 0.00246697 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89916 | 0.89916 | 0.89916 | 0.0 | 65.51 Neigh | 0.3307 | 0.3307 | 0.3307 | 0.0 | 24.09 Comm | 0.055736 | 0.055736 | 0.055736 | 0.0 | 4.06 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.05 Other | | 0.08616 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 2041798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041798 -1971.9852 -1971.9852 -2704.4955 2128.3505 -3017.5576 -7224.2794 -1971.9852 0 2041800 -1971.9863 -1971.9863 -1208.0118 -2202.7571 -1328.8262 -92.452081 -1971.9863 0 2041900 -1972.0012 -1972.0012 -4.5908945 -24.866763 -1.4862445 12.580324 -1972.0012 0 2042000 -1972.0012 -1972.0012 -1.1268465 -0.91970836 -6.639878 4.1790467 -1972.0012 0 2042100 -1972.0012 -1972.0012 -3.4053468 -1.4260937 -5.1284734 -3.6614732 -1972.0012 0 2042200 -1972.0012 -1972.0012 0.28006402 0.60252644 0.31815805 -0.080492415 -1972.0012 0 2042300 -1972.0012 -1972.0012 -0.091492263 -0.3420314 0.12637861 -0.058824004 -1972.0012 0 2042400 -1972.0012 -1972.0012 -0.0046131465 -0.017203142 0.0058484232 -0.0024847211 -1972.0012 0 2042500 -1972.0012 -1972.0012 -0.0068501139 -0.0022815064 -0.001883714 -0.016385121 -1972.0012 0 2042600 -1972.0012 -1972.0012 -9.7180459e-07 -9.0813447e-06 8.9235051e-06 -2.7575741e-06 -1972.0012 0 2042700 -1972.0012 -1972.0012 -8.0743432e-07 -2.9421162e-07 -1.0816807e-06 -1.0464107e-06 -1972.0012 0 2042775 -1972.0012 -1972.0012 -3.6865419e-08 -1.1900053e-07 1.672693e-08 -8.3226553e-09 -1972.0012 0 Loop time of 2.57432 on 1 procs for 977 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 = -1971.98515108 -1972.00124656 -1972.00124656 Force two-norm initial, final = 7.32705 1.1876e-10 Force max component initial, final = 6.26462 1.03169e-10 Final line search alpha, max atom move = 1 1.03169e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9193 | 1.9193 | 1.9193 | 0.0 | 74.56 Neigh | 0.2445 | 0.2445 | 0.2445 | 0.0 | 9.50 Comm | 0.13772 | 0.13772 | 0.13772 | 0.0 | 5.35 Output | 0.013009 | 0.013009 | 0.013009 | 0.0 | 0.51 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.05 Other | | 0.2585 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 168 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 : 2042775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042775 -1972.5822 -1972.5822 -3398.4359 2804.6077 -4022.529 -8977.3866 -1972.5822 0 2042800 -1972.6052 -1972.6052 -1607.4013 -2594.2922 -1897.7382 -330.17349 -1972.6052 0 2042900 -1972.6075 -1972.6075 -7.4896174 -63.817268 36.023693 5.3247231 -1972.6075 0 2043000 -1972.6075 -1972.6075 -1.4861876 -7.2838333 2.2477894 0.57748108 -1972.6075 0 2043100 -1972.6076 -1972.6076 -2.055184 -1.8938245 -2.10825 -2.1634776 -1972.6076 0 2043200 -1972.6076 -1972.6076 0.39576218 0.40636195 0.43406837 0.34685621 -1972.6076 0 2043300 -1972.6076 -1972.6076 0.14701984 -0.053707548 0.27856316 0.21620391 -1972.6076 0 2043400 -1972.6076 -1972.6076 0.15158869 0.10056568 -0.019318373 0.37351876 -1972.6076 0 2043424 -1972.6076 -1972.6076 0.040899825 -0.017115496 0.12735418 0.012460797 -1972.6076 0 Loop time of 1.61386 on 1 procs for 649 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 = -1972.58221896 -1972.60755215 -1972.60755215 Force two-norm initial, final = 9.22892 0.000149444 Force max component initial, final = 7.78357 0.000110403 Final line search alpha, max atom move = 1 0.000110403 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1846 | 1.1846 | 1.1846 | 0.0 | 73.40 Neigh | 0.22776 | 0.22776 | 0.22776 | 0.0 | 14.11 Comm | 0.060471 | 0.060471 | 0.060471 | 0.0 | 3.75 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.05 Other | | 0.1401 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 2043424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043424 -1973.2499 -1973.2499 -3879.6507 3547.6487 -4977.5007 -10209.1 -1973.2499 0 2043500 -1973.2812 -1973.2812 -142.23513 -544.02573 -25.117769 142.43811 -1973.2812 0 2043600 -1973.2817 -1973.2817 69.258925 69.17118 69.502912 69.102684 -1973.2817 0 2043700 -1973.2817 -1973.2817 12.611997 34.59615 14.722747 -11.482905 -1973.2817 0 2043800 -1973.2817 -1973.2817 -0.24948759 0.64127034 -1.1127117 -0.2770214 -1973.2817 0 2043900 -1973.2817 -1973.2817 0.031110072 0.080198747 -0.010858333 0.0239898 -1973.2817 0 2043913 -1973.2817 -1973.2817 -0.33786474 -0.3006391 -0.078682449 -0.63427267 -1973.2817 0 Loop time of 1.12607 on 1 procs for 489 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 = -1973.24994402 -1973.28171031 -1973.28171031 Force two-norm initial, final = 10.6948 0.000650882 Force max component initial, final = 8.84969 0.000549845 Final line search alpha, max atom move = 1 0.000549845 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73576 | 0.73576 | 0.73576 | 0.0 | 65.34 Neigh | 0.26843 | 0.26843 | 0.26843 | 0.0 | 23.84 Comm | 0.038667 | 0.038667 | 0.038667 | 0.0 | 3.43 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.05 Other | | 0.08253 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 2043913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043913 -1973.8998 -1973.8998 -3595.6413 4429.6518 -5812.4199 -9404.1557 -1973.8998 0 2044000 -1973.9284 -1973.9284 -54.860972 9.1819065 29.02848 -202.7933 -1973.9284 0 2044100 -1973.9288 -1973.9288 2.3503139 24.529033 -6.5800491 -10.898042 -1973.9288 0 2044200 -1973.9288 -1973.9288 -7.5970913 -1.0079584 -11.916007 -9.8673083 -1973.9288 0 2044300 -1973.9288 -1973.9288 0.17054435 1.0640065 -2.1759351 1.6235616 -1973.9288 0 2044400 -1973.9288 -1973.9288 0.4183341 0.71875387 0.39314982 0.1430986 -1973.9288 0 2044500 -1973.9288 -1973.9288 -0.16526039 -0.37412899 0.1195096 -0.24116179 -1973.9288 0 2044600 -1973.9288 -1973.9288 0.0078123078 0.012432319 0.0017812945 0.0092233104 -1973.9288 0 2044700 -1973.9288 -1973.9288 -4.8934761e-07 -2.922814e-07 -7.9720764e-07 -3.7855378e-07 -1973.9288 0 2044800 -1973.9288 -1973.9288 1.029421e-07 1.4763473e-07 1.1718249e-07 4.4009082e-08 -1973.9288 0 2044877 -1973.9288 -1973.9288 2.7910447e-09 3.3632465e-08 2.0343663e-09 -2.7293697e-08 -1973.9288 0 Loop time of 1.76577 on 1 procs for 964 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 = -1973.89983141 -1973.92883592 -1973.92883592 Force two-norm initial, final = 10.671 6.66116e-11 Force max component initial, final = 8.15006 2.91353e-11 Final line search alpha, max atom move = 1 2.91353e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3918 | 1.3918 | 1.3918 | 0.0 | 78.82 Neigh | 0.15194 | 0.15194 | 0.15194 | 0.0 | 8.60 Comm | 0.059423 | 0.059423 | 0.059423 | 0.0 | 3.37 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.06 Other | | 0.1613 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 2044877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044877 -1974.3889 -1974.3889 -2624.5246 5430.0066 -6363.4669 -6940.1134 -1974.3889 0 2044900 -1974.4041 -1974.4041 439.24147 -139.99191 642.41192 815.3044 -1974.4041 0 2045000 -1974.4055 -1974.4055 -21.283658 -52.063937 -80.351665 68.564628 -1974.4055 0 2045100 -1974.4055 -1974.4055 2.1438744 3.4681524 0.67242705 2.2910437 -1974.4055 0 2045200 -1974.4055 -1974.4055 -1.0933206 7.0807605 1.2045479 -11.56527 -1974.4055 0 2045300 -1974.4055 -1974.4055 0.048933727 -0.12324574 0.22177697 0.048269955 -1974.4055 0 2045400 -1974.4055 -1974.4055 0.31752563 0.25204872 0.10193309 0.59859507 -1974.4055 0 2045500 -1974.4055 -1974.4055 -0.003645012 -0.0081031969 0.0020741217 -0.0049059608 -1974.4055 0 2045600 -1974.4055 -1974.4055 5.6136766e-07 1.5414635e-06 2.2235521e-06 -2.0809126e-06 -1974.4055 0 2045700 -1974.4055 -1974.4055 6.0374732e-08 -2.6070606e-07 -4.6699422e-09 4.465002e-07 -1974.4055 0 Loop time of 1.62917 on 1 procs for 823 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 = -1974.38891828 -1974.40549065 -1974.40549065 Force two-norm initial, final = 9.63064 4.97708e-10 Force max component initial, final = 6.01336 3.86895e-10 Final line search alpha, max atom move = 1 3.86895e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2035 | 1.2035 | 1.2035 | 0.0 | 73.87 Neigh | 0.19417 | 0.19417 | 0.19417 | 0.0 | 11.92 Comm | 0.06495 | 0.06495 | 0.06495 | 0.0 | 3.99 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.1654 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 2045700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045700 -1974.5323 -1974.5323 -717.66488 6261.3194 -6510.0741 -1904.24 -1974.5323 0 2045800 -1974.5349 -1974.5349 -78.347757 -18.395263 -133.30684 -83.341172 -1974.5349 0 2045900 -1974.5349 -1974.5349 -6.1618783 -6.6858031 -13.163191 1.3633592 -1974.5349 0 2046000 -1974.5349 -1974.5349 -4.9559341 -9.0964034 -2.2240028 -3.5473961 -1974.5349 0 2046100 -1974.5349 -1974.5349 -0.11189287 0.14895241 -0.44306533 -0.041565682 -1974.5349 0 2046200 -1974.5349 -1974.5349 -0.62752442 -0.75705805 -0.65712803 -0.46838717 -1974.5349 0 2046300 -1974.5349 -1974.5349 -0.21292499 -0.47227998 -0.02350687 -0.14298812 -1974.5349 0 2046400 -1974.5349 -1974.5349 -0.026673502 -0.0047380739 0.037826988 -0.11310942 -1974.5349 0 2046500 -1974.5349 -1974.5349 0.011347708 0.047910491 0.050057273 -0.063924639 -1974.5349 0 2046600 -1974.5349 -1974.5349 2.9488558e-05 6.0756295e-05 0.00010856972 -8.0860341e-05 -1974.5349 0 2046605 -1974.5349 -1974.5349 -0.0010955931 -0.00068767025 -0.0011939612 -0.0014051478 -1974.5349 0 Loop time of 2.56697 on 1 procs for 905 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 = -1974.53225132 -1974.53490478 -1974.53490478 Force two-norm initial, final = 8.01639 1.70703e-06 Force max component initial, final = 5.63991 1.21735e-06 Final line search alpha, max atom move = 1 1.21735e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0821 | 2.0821 | 2.0821 | 0.0 | 81.11 Neigh | 0.12818 | 0.12818 | 0.12818 | 0.0 | 4.99 Comm | 0.098594 | 0.098594 | 0.098594 | 0.0 | 3.84 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.04 Other | | 0.2567 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046605 -1974.1543 -1974.1543 2143.4627 6766.8054 -6088.899 5752.4818 -1974.1543 0 2046700 -1974.1655 -1974.1655 -140.4012 9.1578791 -253.20538 -177.15609 -1974.1655 0 2046800 -1974.1656 -1974.1656 9.7469386 7.6814539 28.234256 -6.6748945 -1974.1656 0 2046900 -1974.1656 -1974.1656 1.9028872 3.1576761 1.995021 0.55596462 -1974.1656 0 2047000 -1974.1656 -1974.1656 0.054857291 0.1694806 -0.1148253 0.10991658 -1974.1656 0 2047068 -1974.1656 -1974.1656 0.082775911 0.10731092 0.049083404 0.091933403 -1974.1656 0 Loop time of 1.55687 on 1 procs for 463 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 = -1974.15429293 -1974.16557355 -1974.16557355 Force two-norm initial, final = 9.47855 0.0003119 Force max component initial, final = 5.8621 9.29523e-05 Final line search alpha, max atom move = 1 9.29523e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98168 | 0.98168 | 0.98168 | 0.0 | 63.05 Neigh | 0.39054 | 0.39054 | 0.39054 | 0.0 | 25.08 Comm | 0.068303 | 0.068303 | 0.068303 | 0.0 | 4.39 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.03 Other | | 0.1157 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 2047068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047068 -1973.1904 -1973.1904 5519.8869 6719.52 -5082.774 14922.915 -1973.1904 0 2047100 -1973.2504 -1973.2504 -1461.0887 -2434.6749 -243.12755 -1705.4637 -1973.2504 0 2047200 -1973.2539 -1973.2539 -9.5688621 36.423333 264.25553 -329.38545 -1973.2539 0 2047300 -1973.254 -1973.254 -15.088115 -16.135991 8.0715008 -37.199854 -1973.254 0 2047400 -1973.254 -1973.254 -5.0738874 6.6317135 -14.032463 -7.8209123 -1973.254 0 2047500 -1973.254 -1973.254 1.478834 1.3106696 1.7375191 1.3883133 -1973.254 0 2047600 -1973.254 -1973.254 0.62655853 -0.08661844 1.2569496 0.70934443 -1973.254 0 2047700 -1973.254 -1973.254 -0.0096277139 -0.20011037 0.073737276 0.097489955 -1973.254 0 2047800 -1973.254 -1973.254 -0.019148851 -0.042773474 -0.16636389 0.15169081 -1973.254 0 2047900 -1973.254 -1973.254 0.00033772082 0.0017402538 -0.0042822694 0.003555178 -1973.254 0 2048000 -1973.254 -1973.254 2.6697836e-05 -0.00010467258 -0.00019947376 0.00038423984 -1973.254 0 2048100 -1973.254 -1973.254 2.2484035e-07 2.1486389e-07 -2.9853367e-07 7.5819084e-07 -1973.254 0 2048110 -1973.254 -1973.254 4.2932081e-08 1.4282276e-08 1.7037027e-07 -5.5856307e-08 -1973.254 0 Loop time of 2.32077 on 1 procs for 1042 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 = -1973.19040832 -1973.25396175 -1973.25396175 Force two-norm initial, final = 15.469 6.00305e-10 Force max component initial, final = 12.9292 1.47685e-10 Final line search alpha, max atom move = 1 1.47685e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7604 | 1.7604 | 1.7604 | 0.0 | 75.85 Neigh | 0.31437 | 0.31437 | 0.31437 | 0.0 | 13.55 Comm | 0.071161 | 0.071161 | 0.071161 | 0.0 | 3.07 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.05 Other | | 0.1732 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 2048110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048110 -1971.7534 -1971.7534 8460.4331 5769.7329 -3839.8966 23451.463 -1971.7534 0 2048200 -1971.8969 -1971.8969 76.952135 273.30462 -139.99766 97.549448 -1971.8969 0 2048300 -1971.8987 -1971.8987 88.03717 -31.095646 156.25145 138.95571 -1971.8987 0 2048400 -1971.8988 -1971.8988 -51.704917 -100.03364 29.326343 -84.407458 -1971.8988 0 2048500 -1971.8988 -1971.8988 -2.2187205 -1.2915885 0.83861579 -6.2031886 -1971.8988 0 2048600 -1971.8988 -1971.8988 0.11375037 0.18615581 0.13924902 0.015846283 -1971.8988 0 2048700 -1971.8988 -1971.8988 0.095312535 -0.040873625 0.06192933 0.2648819 -1971.8988 0 2048800 -1971.8988 -1971.8988 0.060521682 -0.017948194 0.040092236 0.159421 -1971.8988 0 2048900 -1971.8988 -1971.8988 0.0010018276 0.0010743153 0.0009796378 0.00095152979 -1971.8988 0 2049000 -1971.8988 -1971.8988 8.5635337e-06 1.2016525e-05 1.2201888e-05 1.4721883e-06 -1971.8988 0 2049059 -1971.8988 -1971.8988 -9.1149828e-07 6.5495295e-07 3.2319735e-06 -6.6214213e-06 -1971.8988 0 Loop time of 2.34407 on 1 procs for 949 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 = -1971.75337209 -1971.89877587 -1971.89877587 Force two-norm initial, final = 22.244 6.55081e-09 Force max component initial, final = 20.3242 5.73772e-09 Final line search alpha, max atom move = 1 5.73772e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6338 | 1.6338 | 1.6338 | 0.0 | 69.70 Neigh | 0.33905 | 0.33905 | 0.33905 | 0.0 | 14.46 Comm | 0.1087 | 0.1087 | 0.1087 | 0.0 | 4.64 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.04 Other | | 0.2613 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 247 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 : 2049059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049059 -1970.0698 -1970.0698 10383.93 4341.9099 -2597.1286 29407.008 -1970.0698 0 2049100 -1970.2733 -1970.2733 -413.04283 -220.56302 -358.39932 -660.16615 -1970.2733 0 2049200 -1970.2847 -1970.2847 25.564715 44.02074 -49.711179 82.384583 -1970.2847 0 2049300 -1970.2852 -1970.2852 -8.5614392 -39.439037 8.8187172 4.9360022 -1970.2852 0 2049400 -1970.2852 -1970.2852 -2.5084709 -2.257178 -4.3366582 -0.93157664 -1970.2852 0 2049500 -1970.2852 -1970.2852 -5.8201392 -9.9391774 -1.3447573 -6.176483 -1970.2852 0 2049600 -1970.2852 -1970.2852 -0.16103436 -0.19910197 -0.45296331 0.16896219 -1970.2852 0 2049700 -1970.2852 -1970.2852 -0.14621104 -0.059780324 -0.056343396 -0.3225094 -1970.2852 0 2049800 -1970.2852 -1970.2852 0.0030459864 0.0060516615 0.0048532694 -0.0017669718 -1970.2852 0 2049900 -1970.2852 -1970.2852 0.00014821438 0.00014490909 0.00017952626 0.0001202078 -1970.2852 0 2050000 -1970.2852 -1970.2852 -4.4441821e-06 -4.4287203e-06 -3.0194488e-06 -5.8843772e-06 -1970.2852 0 2050100 -1970.2852 -1970.2852 3.9748715e-07 1.0882864e-06 -1.3613181e-06 1.4654932e-06 -1970.2852 0 2050181 -1970.2852 -1970.2852 1.614239e-08 -4.8201973e-09 -3.350104e-07 3.8825777e-07 -1970.2852 0 Loop time of 2.81995 on 1 procs for 1122 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 = -1970.06979849 -1970.2851936 -1970.2851936 Force two-norm initial, final = 27.1871 4.51046e-10 Force max component initial, final = 25.4971 3.36594e-10 Final line search alpha, max atom move = 1 3.36594e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1167 | 2.1167 | 2.1167 | 0.0 | 75.06 Neigh | 0.36932 | 0.36932 | 0.36932 | 0.0 | 13.10 Comm | 0.11723 | 0.11723 | 0.11723 | 0.0 | 4.16 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.04 Other | | 0.2152 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 223 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 : 2050181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050181 -1968.3448 -1968.3448 11123.536 2768.4917 -1610.8848 32213.002 -1968.3448 0 2050200 -1968.5651 -1968.5651 -5426.8157 -2803.8741 -3485.8016 -9990.7713 -1968.5651 0 2050300 -1968.593 -1968.593 202.45912 15.018396 -277.04612 869.40508 -1968.593 0 2050400 -1968.5941 -1968.5941 -13.653197 -56.26187 -136.92688 152.22916 -1968.5941 0 2050500 -1968.5942 -1968.5942 22.24247 -10.386918 58.082987 19.031342 -1968.5942 0 2050600 -1968.5942 -1968.5942 9.6326283 36.175769 5.3769691 -12.654854 -1968.5942 0 2050700 -1968.5942 -1968.5942 -0.2191242 -0.88676324 -0.19387223 0.42326287 -1968.5942 0 2050800 -1968.5942 -1968.5942 -0.0028422204 -0.010337923 -0.0041339424 0.0059452047 -1968.5942 0 2050900 -1968.5942 -1968.5942 0.00023994586 0.0021939271 -0.0015040632 2.9973738e-05 -1968.5942 0 2050993 -1968.5942 -1968.5942 -4.6452511e-08 2.582552e-08 -1.8042422e-07 1.5241167e-08 -1968.5942 0 Loop time of 2.53877 on 1 procs for 812 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1968.34477989 -1968.59418571 -1968.59418571 Force two-norm initial, final = 29.4895 1.64552e-10 Force max component initial, final = 27.9456 1.5662e-10 Final line search alpha, max atom move = 1 1.5662e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7589 | 1.7589 | 1.7589 | 0.0 | 69.28 Neigh | 0.42298 | 0.42298 | 0.42298 | 0.0 | 16.66 Comm | 0.10597 | 0.10597 | 0.10597 | 0.0 | 4.17 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.04 Other | | 0.2497 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 281 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2050993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050993 -1966.7163 -1966.7163 10811.516 1192.2693 -924.08898 32166.368 -1966.7163 0 2051000 -1966.8827 -1966.8827 2538.827 646.38283 881.89768 6088.2004 -1966.8827 0 2051100 -1966.9575 -1966.9575 -116.02375 20.704327 -246.93335 -121.84223 -1966.9575 0 2051200 -1966.958 -1966.958 -11.916282 -9.0962939 -14.624473 -12.028078 -1966.958 0 2051300 -1966.958 -1966.958 -8.6332362 -3.7145958 -10.128058 -12.057055 -1966.958 0 2051400 -1966.958 -1966.958 -1.1146491 -0.012343671 -2.8999777 -0.4316261 -1966.958 0 2051500 -1966.958 -1966.958 0.73031658 5.0307062 -0.80922533 -2.0305312 -1966.958 0 2051600 -1966.958 -1966.958 0.28783704 0.76232742 -0.031549099 0.13273279 -1966.958 0 2051700 -1966.958 -1966.958 -0.00067238345 0.0076421503 -0.010592852 0.00093355112 -1966.958 0 2051800 -1966.958 -1966.958 1.2704651e-06 2.7571451e-06 -1.4022099e-06 2.4564601e-06 -1966.958 0 2051855 -1966.958 -1966.958 -1.0852264e-06 -7.4507568e-07 -8.2360903e-07 -1.6869946e-06 -1966.958 0 Loop time of 1.9391 on 1 procs for 862 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 = -1966.71628069 -1966.95803963 -1966.95803963 Force two-norm initial, final = 29.3215 2.32386e-09 Force max component initial, final = 27.9229 1.46434e-09 Final line search alpha, max atom move = 1 1.46434e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3814 | 1.3814 | 1.3814 | 0.0 | 71.24 Neigh | 0.31882 | 0.31882 | 0.31882 | 0.0 | 16.44 Comm | 0.07434 | 0.07434 | 0.07434 | 0.0 | 3.83 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.05 Other | | 0.1633 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 236 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 : 2051855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051855 -1965.2384 -1965.2384 10028.418 123.77541 -484.90415 30446.382 -1965.2384 0 2051900 -1965.4406 -1965.4406 -3043.22 -1673.4095 -3157.6 -4298.6505 -1965.4406 0 2052000 -1965.4516 -1965.4516 51.83677 120.10955 17.41232 17.98844 -1965.4516 0 2052100 -1965.4517 -1965.4517 1.4912842 8.2229969 8.5438543 -12.292999 -1965.4517 0 2052200 -1965.4517 -1965.4517 -11.805935 -14.401943 -18.727923 -2.2879394 -1965.4517 0 2052300 -1965.4517 -1965.4517 0.73812967 3.9775661 -5.1302271 3.36705 -1965.4517 0 2052400 -1965.4517 -1965.4517 0.27696251 0.71180195 -0.39589365 0.51497922 -1965.4517 0 2052500 -1965.4517 -1965.4517 0.017209465 -0.011008925 0.047883043 0.014754277 -1965.4517 0 2052600 -1965.4517 -1965.4517 -0.00045699342 -0.00064126671 -0.00040415582 -0.00032555773 -1965.4517 0 2052700 -1965.4517 -1965.4517 -4.5371739e-06 6.8035733e-06 -1.2010726e-05 -8.4043693e-06 -1965.4517 0 2052701 -1965.4517 -1965.4517 3.1807135e-07 -1.5256457e-06 5.4560981e-07 1.9342499e-06 -1965.4517 0 Loop time of 2.35185 on 1 procs for 846 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 = -1965.23838616 -1965.45172534 -1965.45172534 Force two-norm initial, final = 27.7028 5.50097e-09 Force max component initial, final = 26.4467 1.68007e-09 Final line search alpha, max atom move = 1 1.68007e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.66 | 1.66 | 1.66 | 0.0 | 70.58 Neigh | 0.36477 | 0.36477 | 0.36477 | 0.0 | 15.51 Comm | 0.080989 | 0.080989 | 0.080989 | 0.0 | 3.44 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.05 Other | | 0.2447 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 211 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 : 2052701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052701 -1963.936 -1963.936 9119.0632 -295.23494 -184.67262 27837.097 -1963.936 0 2052800 -1964.1112 -1964.1112 -449.58689 -1203.6652 513.99452 -659.09005 -1964.1112 0 2052900 -1964.1125 -1964.1125 -9.8927369 -42.295568 74.942811 -62.325454 -1964.1125 0 2053000 -1964.1126 -1964.1126 -5.2097298 2.3711102 -3.3927352 -14.607564 -1964.1126 0 2053100 -1964.1126 -1964.1126 0.84327127 9.3388233 -9.3371885 2.5281789 -1964.1126 0 2053200 -1964.1126 -1964.1126 0.052750685 0.074185525 0.48360997 -0.39954344 -1964.1126 0 2053300 -1964.1126 -1964.1126 0.42085591 0.042071337 0.34302258 0.8774738 -1964.1126 0 2053400 -1964.1126 -1964.1126 -0.02664742 -0.29687409 0.28175199 -0.064820159 -1964.1126 0 2053500 -1964.1126 -1964.1126 -0.089627424 -0.10225768 -0.081719713 -0.08490488 -1964.1126 0 2053600 -1964.1126 -1964.1126 -0.011391404 0.00067749319 0.012685143 -0.047536849 -1964.1126 0 2053700 -1964.1126 -1964.1126 -0.0049322843 0.058211079 -0.045610046 -0.027397887 -1964.1126 0 2053754 -1964.1126 -1964.1126 -0.0042537283 0.0010503859 -0.0096651475 -0.0041464234 -1964.1126 0 Loop time of 3.30526 on 1 procs for 1053 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 = -1963.93602417 -1964.11255877 -1964.11255877 Force two-norm initial, final = 25.2972 1.64326e-05 Force max component initial, final = 24.1951 8.40503e-06 Final line search alpha, max atom move = 1 8.40503e-06 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6161 | 2.6161 | 2.6161 | 0.0 | 79.15 Neigh | 0.30696 | 0.30696 | 0.30696 | 0.0 | 9.29 Comm | 0.10492 | 0.10492 | 0.10492 | 0.0 | 3.17 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.01 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.04 Other | | 0.2755 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 205 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 : 2053754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053754 -1962.8155 -1962.8155 7979.2831 -756.50827 29.002997 24665.355 -1962.8155 0 2053800 -1962.9478 -1962.9478 773.92401 1712.3038 239.1298 370.33843 -1962.9478 0 2053900 -1962.9533 -1962.9533 -257.8325 -189.06645 -217.14186 -367.2892 -1962.9533 0 2054000 -1962.9534 -1962.9534 -4.0413856 3.5576741 0.99508449 -16.676915 -1962.9534 0 2054100 -1962.9534 -1962.9534 -6.254277 -7.9638856 0.3727068 -11.171652 -1962.9534 0 2054200 -1962.9534 -1962.9534 0.3880504 0.36610337 0.57858573 0.2194621 -1962.9534 0 2054300 -1962.9534 -1962.9534 0.021813562 0.089538389 0.11576028 -0.13985798 -1962.9534 0 2054400 -1962.9534 -1962.9534 0.021806573 -0.044290456 0.019939479 0.089770695 -1962.9534 0 2054500 -1962.9534 -1962.9534 -0.016843198 -0.018669322 -0.015202602 -0.01665767 -1962.9534 0 2054503 -1962.9534 -1962.9534 -0.0068725912 0.017457975 -0.024257077 -0.013818672 -1962.9534 0 Loop time of 1.96364 on 1 procs for 749 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 = -1962.81554055 -1962.95343931 -1962.95343931 Force two-norm initial, final = 22.3989 2.98469e-05 Force max component initial, final = 21.4509 2.11058e-05 Final line search alpha, max atom move = 1 2.11058e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 71.20 Neigh | 0.26888 | 0.26888 | 0.26888 | 0.0 | 13.69 Comm | 0.096366 | 0.096366 | 0.096366 | 0.0 | 4.91 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.06 Other | | 0.199 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 197 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 : 2054503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054503 -1961.8697 -1961.8697 6647.6367 -1065.176 9.436567 20998.649 -1961.8697 0 2054600 -1961.9708 -1961.9708 -170.81613 -157.99054 -122.65211 -231.80573 -1961.9708 0 2054700 -1961.9714 -1961.9714 -54.064311 -166.63229 6.3727857 -1.9334323 -1961.9714 0 2054800 -1961.9714 -1961.9714 -1.699838 14.424921 -15.110758 -4.4136768 -1961.9714 0 2054900 -1961.9714 -1961.9714 -0.19857695 -0.053725983 -1.8353215 1.2933167 -1961.9714 0 2055000 -1961.9714 -1961.9714 0.32257448 -0.17818132 0.38904356 0.75686119 -1961.9714 0 2055100 -1961.9714 -1961.9714 -0.090362965 -0.049374659 -0.091665291 -0.13004894 -1961.9714 0 2055200 -1961.9714 -1961.9714 -0.00090585972 0.0023895718 -0.00084131506 -0.0042658359 -1961.9714 0 2055300 -1961.9714 -1961.9714 -9.6830965e-07 -3.2142038e-06 1.7908363e-06 -1.4815614e-06 -1961.9714 0 2055400 -1961.9714 -1961.9714 -3.5199665e-08 -5.4782817e-08 -3.509573e-08 -1.5720448e-08 -1961.9714 0 2055406 -1961.9714 -1961.9714 -1.2234101e-07 -1.8224897e-07 -9.2644116e-08 -9.212995e-08 -1961.9714 0 Loop time of 2.24276 on 1 procs for 903 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 = -1961.86972887 -1961.97140107 -1961.97140107 Force two-norm initial, final = 19.0825 2.05781e-10 Force max component initial, final = 18.2718 1.58665e-10 Final line search alpha, max atom move = 1 1.58665e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5851 | 1.5851 | 1.5851 | 0.0 | 70.67 Neigh | 0.3436 | 0.3436 | 0.3436 | 0.0 | 15.32 Comm | 0.091866 | 0.091866 | 0.091866 | 0.0 | 4.10 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.06 Other | | 0.2207 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 238 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 : 2055406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055406 -1961.0867 -1961.0867 5490.3977 -1100.2748 48.385441 17523.082 -1961.0867 0 2055500 -1961.1575 -1961.1575 423.71154 631.1893 80.662033 559.28329 -1961.1575 0 2055600 -1961.1582 -1961.1582 -13.274146 -11.818206 -15.492237 -12.511995 -1961.1582 0 2055700 -1961.1582 -1961.1582 0.91879352 0.44551783 1.8404468 0.4704159 -1961.1582 0 2055800 -1961.1582 -1961.1582 0.24432093 0.45983646 0.13440667 0.13871964 -1961.1582 0 2055900 -1961.1582 -1961.1582 0.00035169154 -0.0057403019 -0.00047135976 0.0072667362 -1961.1582 0 2056000 -1961.1582 -1961.1582 -4.208298e-05 -5.8183257e-05 -2.1900254e-05 -4.616543e-05 -1961.1582 0 2056100 -1961.1582 -1961.1582 1.3332835e-05 1.5679039e-05 1.1726907e-05 1.259256e-05 -1961.1582 0 2056136 -1961.1582 -1961.1582 -7.3352463e-07 -7.8149997e-07 -7.8856579e-07 -6.3050815e-07 -1961.1582 0 Loop time of 1.63374 on 1 procs for 730 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.08669845 -1961.15822419 -1961.15822419 Force two-norm initial, final = 15.9268 1.2144e-09 Force max component initial, final = 15.2546 6.86725e-10 Final line search alpha, max atom move = 1 6.86725e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1953 | 1.1953 | 1.1953 | 0.0 | 73.16 Neigh | 0.21988 | 0.21988 | 0.21988 | 0.0 | 13.46 Comm | 0.059282 | 0.059282 | 0.059282 | 0.0 | 3.63 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.06 Other | | 0.1581 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 172 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 : 2056136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056136 -1960.4584 -1960.4584 4280.1089 -1202.3229 -28.538865 14071.188 -1960.4584 0 2056200 -1960.5041 -1960.5041 187.02445 773.6035 -1036.7214 824.19128 -1960.5041 0 2056300 -1960.5052 -1960.5052 -27.822769 -8.511062 5.6573809 -80.614626 -1960.5052 0 2056400 -1960.5053 -1960.5053 -11.986886 -20.329153 -23.072464 7.4409592 -1960.5053 0 2056500 -1960.5053 -1960.5053 -3.8675675 -3.2199171 -14.384443 6.001657 -1960.5053 0 2056600 -1960.5053 -1960.5053 0.62266476 -2.8439747 6.9065698 -2.1946008 -1960.5053 0 2056700 -1960.5053 -1960.5053 0.37996514 -0.02680335 0.79230457 0.37439418 -1960.5053 0 2056800 -1960.5053 -1960.5053 0.46997568 0.012175931 0.35292032 1.0448308 -1960.5053 0 2056900 -1960.5053 -1960.5053 0.00013781844 0.0010222601 0.00055200528 -0.0011608101 -1960.5053 0 2056948 -1960.5053 -1960.5053 -0.0028029042 -0.017019187 -0.015685372 0.024295846 -1960.5053 0 Loop time of 1.94747 on 1 procs for 812 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 = -1960.45839198 -1960.50525414 -1960.50525414 Force two-norm initial, final = 12.8071 2.9508e-05 Force max component initial, final = 12.2545 2.11591e-05 Final line search alpha, max atom move = 1 2.11591e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4108 | 1.4108 | 1.4108 | 0.0 | 72.44 Neigh | 0.26564 | 0.26564 | 0.26564 | 0.0 | 13.64 Comm | 0.080339 | 0.080339 | 0.080339 | 0.0 | 4.13 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.02 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.06 Other | | 0.1892 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 2056948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056948 -1959.9758 -1959.9758 3315.8541 -890.50344 -15.818199 10853.884 -1959.9758 0 2057000 -1960.0028 -1960.0028 -137.8926 -1235.5805 -424.87032 1246.773 -1960.0028 0 2057100 -1960.004 -1960.004 63.499133 132.62353 71.545875 -13.672011 -1960.004 0 2057200 -1960.004 -1960.004 11.592583 12.749692 9.4125335 12.615525 -1960.004 0 2057300 -1960.004 -1960.004 0.2896939 -10.645554 17.170293 -5.6556574 -1960.004 0 2057400 -1960.004 -1960.004 1.2426756 4.3352765 0.721847 -1.3290967 -1960.004 0 2057500 -1960.004 -1960.004 -0.034059163 -0.053422233 -0.070345717 0.021590462 -1960.004 0 2057600 -1960.004 -1960.004 -0.00044275186 -0.00013105969 3.3017912e-05 -0.0012302138 -1960.004 0 2057700 -1960.004 -1960.004 -6.2740639e-06 1.1246695e-06 -1.49537e-05 -4.9931611e-06 -1960.004 0 2057721 -1960.004 -1960.004 -9.6940126e-08 -1.422822e-07 -2.3238428e-07 8.3846106e-08 -1960.004 0 Loop time of 1.924 on 1 procs for 773 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 = -1959.97581576 -1960.00398819 -1960.00398819 Force two-norm initial, final = 9.87138 3.1664e-10 Force max component initial, final = 9.4556 2.02493e-10 Final line search alpha, max atom move = 1 2.02493e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3522 | 1.3522 | 1.3522 | 0.0 | 70.28 Neigh | 0.31963 | 0.31963 | 0.31963 | 0.0 | 16.61 Comm | 0.078563 | 0.078563 | 0.078563 | 0.0 | 4.08 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.06 Other | | 0.1722 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59800 ave 59800 max 59800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59800 Ave neighs/atom = 515.517 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 : 2057721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057721 -1959.6314 -1959.6314 2373.6906 -643.97272 90.542382 7674.502 -1959.6314 0 2057800 -1959.6457 -1959.6457 -38.94329 67.832 -119.10828 -65.553591 -1959.6457 0 2057900 -1959.6459 -1959.6459 -3.7093422 -6.3335301 -8.6803988 3.8859024 -1959.6459 0 2058000 -1959.6459 -1959.6459 1.0640726 -4.9249613 1.0160683 7.1011108 -1959.6459 0 2058100 -1959.6459 -1959.6459 -0.16940489 -0.052333906 -0.20767628 -0.24820448 -1959.6459 0 2058200 -1959.6459 -1959.6459 -0.1061626 -0.090814546 -0.2329925 0.0053192445 -1959.6459 0 2058300 -1959.6459 -1959.6459 -0.00098037625 0.0025060031 -0.0037811414 -0.0016659904 -1959.6459 0 2058400 -1959.6459 -1959.6459 -8.5970078e-05 5.3014371e-05 -5.7102676e-05 -0.00025382193 -1959.6459 0 2058500 -1959.6459 -1959.6459 -9.7629136e-07 -6.0174121e-07 -1.3589884e-06 -9.6814446e-07 -1959.6459 0 2058516 -1959.6459 -1959.6459 -3.2056553e-07 -6.0133173e-08 -4.2108671e-07 -4.8047672e-07 -1959.6459 0 Loop time of 1.7872 on 1 procs for 795 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 = -1959.63143096 -1959.6459332 -1959.6459332 Force two-norm initial, final = 6.98271 7.44888e-10 Force max component initial, final = 6.68752 4.18688e-10 Final line search alpha, max atom move = 1 4.18688e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3649 | 1.3649 | 1.3649 | 0.0 | 76.37 Neigh | 0.18915 | 0.18915 | 0.18915 | 0.0 | 10.58 Comm | 0.060758 | 0.060758 | 0.060758 | 0.0 | 3.40 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.06 Other | | 0.171 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59816 ave 59816 max 59816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59816 Ave neighs/atom = 515.655 Neighbor list builds = 140 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 : 2058516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058516 -1959.4223 -1959.4223 1346.4472 -511.16977 15.604127 4534.9072 -1959.4223 0 2058600 -1959.4276 -1959.4276 67.893825 133.64315 8.8624109 61.175916 -1959.4276 0 2058700 -1959.4276 -1959.4276 -0.83044333 -26.652509 21.969489 2.19169 -1959.4276 0 2058800 -1959.4276 -1959.4276 5.974899 7.5763169 3.1065371 7.2418429 -1959.4276 0 2058900 -1959.4276 -1959.4276 -4.2604049 -9.5439469 -2.4021219 -0.83514603 -1959.4276 0 2059000 -1959.4276 -1959.4276 -0.52670107 -1.3138887 9.4497626e-05 -0.26630899 -1959.4276 0 2059100 -1959.4276 -1959.4276 -1.3699943 -1.1592199 -0.91107282 -2.0396903 -1959.4276 0 2059200 -1959.4276 -1959.4276 -0.36386806 0.050369105 -0.58229133 -0.55968196 -1959.4276 0 2059300 -1959.4276 -1959.4276 0.074805644 0.10599179 0.63002311 -0.51159797 -1959.4276 0 2059400 -1959.4276 -1959.4276 -0.0015523676 0.0046491254 -0.017132162 0.0078259333 -1959.4276 0 2059500 -1959.4276 -1959.4276 5.0612416e-05 5.2699035e-05 1.323595e-05 8.5902262e-05 -1959.4276 0 2059600 -1959.4276 -1959.4276 -1.4689562e-07 3.774725e-07 -5.1250459e-08 -7.6690891e-07 -1959.4276 0 2059700 -1959.4276 -1959.4276 3.2314595e-07 -9.6071395e-09 4.4635567e-07 5.3268932e-07 -1959.4276 0 2059800 -1959.4276 -1959.4276 1.1760474e-08 2.5603549e-08 5.7083638e-08 -4.7405766e-08 -1959.4276 0 2059828 -1959.4276 -1959.4276 4.7919918e-08 1.2172932e-07 2.8118668e-08 -6.0882308e-09 -1959.4276 0 Loop time of 2.73811 on 1 procs for 1312 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 = -1959.42231978 -1959.42763423 -1959.42763423 Force two-norm initial, final = 4.14439 1.10847e-10 Force max component initial, final = 3.95244 1.06107e-10 Final line search alpha, max atom move = 1 1.06107e-10 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1532 | 2.1532 | 2.1532 | 0.0 | 78.64 Neigh | 0.22264 | 0.22264 | 0.22264 | 0.0 | 8.13 Comm | 0.097087 | 0.097087 | 0.097087 | 0.0 | 3.55 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.01 Modify | 0.0018208 | 0.0018208 | 0.0018208 | 0.0 | 0.07 Other | | 0.2629 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59832 ave 59832 max 59832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59832 Ave neighs/atom = 515.793 Neighbor list builds = 156 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 : 2059828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059828 -1959.3427 -1959.3427 620.48181 0.67195859 20.756866 1840.0166 -1959.3427 0 2059900 -1959.3435 -1959.3435 -60.879209 -1.972294 -51.943834 -128.7215 -1959.3435 0 2060000 -1959.3435 -1959.3435 -0.9861657 -2.6271528 0.50421268 -0.83555701 -1959.3435 0 2060100 -1959.3435 -1959.3435 -1.1667987 -0.041074218 -1.9484715 -1.5108502 -1959.3435 0 2060200 -1959.3435 -1959.3435 -0.055599888 0.88440696 1.3020866 -2.3532933 -1959.3435 0 2060300 -1959.3435 -1959.3435 -0.015852641 0.0098584341 -0.039033419 -0.018382937 -1959.3435 0 2060400 -1959.3435 -1959.3435 -0.007789561 -0.013152639 -0.008601583 -0.001614461 -1959.3435 0 2060500 -1959.3435 -1959.3435 -0.00053015687 -0.0016904593 0.0010515268 -0.00095153811 -1959.3435 0 2060600 -1959.3435 -1959.3435 4.8883098e-05 -8.5760147e-06 0.0004294102 -0.00027418489 -1959.3435 0 2060700 -1959.3435 -1959.3435 -4.0409822e-07 -3.8885495e-07 -3.5212287e-07 -4.7131685e-07 -1959.3435 0 2060721 -1959.3435 -1959.3435 1.7592432e-07 4.0286043e-07 3.2831794e-07 -2.0340542e-07 -1959.3435 0 Loop time of 2.50669 on 1 procs for 893 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 = -1959.34267004 -1959.34349873 -1959.34349873 Force two-norm initial, final = 1.66508 5.22856e-10 Force max component initial, final = 1.60386 3.51171e-10 Final line search alpha, max atom move = 1 3.51171e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0367 | 2.0367 | 2.0367 | 0.0 | 81.25 Neigh | 0.14415 | 0.14415 | 0.14415 | 0.0 | 5.75 Comm | 0.07723 | 0.07723 | 0.07723 | 0.0 | 3.08 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.05 Other | | 0.2471 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 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 : 2060721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060721 -1959.3922 -1959.3922 -389.51497 21.404206 -102.23471 -1087.7144 -1959.3922 0 2060800 -1959.3925 -1959.3925 -6.9210442 -33.956355 -20.28329 33.476512 -1959.3925 0 2060900 -1959.3925 -1959.3925 1.360299 2.9793728 1.5346892 -0.43316509 -1959.3925 0 2061000 -1959.3925 -1959.3925 0.160184 0.74294138 0.75383118 -1.0162206 -1959.3925 0 2061100 -1959.3925 -1959.3925 -0.062476861 -0.18956034 0.16755788 -0.16542812 -1959.3925 0 2061200 -1959.3925 -1959.3925 0.090885569 0.22712713 0.1031947 -0.057665126 -1959.3925 0 2061300 -1959.3925 -1959.3925 0.002376882 0.0064403355 0.0003465004 0.00034381001 -1959.3925 0 2061400 -1959.3925 -1959.3925 0.00079070322 -0.0014170356 0.0045960602 -0.0008069149 -1959.3925 0 2061500 -1959.3925 -1959.3925 5.5309825e-06 1.6970914e-05 4.0171418e-06 -4.3951084e-06 -1959.3925 0 2061600 -1959.3925 -1959.3925 1.5826767e-07 3.4608919e-07 4.3583703e-08 8.5130111e-08 -1959.3925 0 2061606 -1959.3925 -1959.3925 5.7166838e-08 4.3236338e-08 3.7938178e-08 9.0325998e-08 -1959.3925 0 Loop time of 2.22692 on 1 procs for 885 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 = -1959.39217681 -1959.392467 -1959.392467 Force two-norm initial, final = 0.98745 1.4248e-10 Force max component initial, final = 0.948156 7.87365e-11 Final line search alpha, max atom move = 1 7.87365e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6621 | 1.6621 | 1.6621 | 0.0 | 74.64 Neigh | 0.21079 | 0.21079 | 0.21079 | 0.0 | 9.47 Comm | 0.11866 | 0.11866 | 0.11866 | 0.0 | 5.33 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.04 Other | | 0.2341 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2061606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061606 -1959.5715 -1959.5715 -1233.8468 307.84978 -168.38661 -3841.0036 -1959.5715 0 2061700 -1959.5753 -1959.5753 -99.811978 -91.743801 -261.4071 53.714968 -1959.5753 0 2061800 -1959.5753 -1959.5753 -6.7172537 -5.1616083 -34.950702 19.960549 -1959.5753 0 2061900 -1959.5753 -1959.5753 -1.8718701 -5.6119144 -1.2308772 1.2271812 -1959.5753 0 2062000 -1959.5753 -1959.5753 -2.6398338 1.8028049 -1.7356093 -7.986697 -1959.5753 0 2062100 -1959.5753 -1959.5753 -7.5961763e-05 0.0016694183 0.0029814793 -0.0048787828 -1959.5753 0 2062200 -1959.5753 -1959.5753 -1.7879317e-05 -2.6007272e-05 -2.5135215e-05 -2.4954648e-06 -1959.5753 0 2062286 -1959.5753 -1959.5753 3.0018042e-08 -5.2969362e-08 1.2238508e-07 2.0638409e-08 -1959.5753 0 Loop time of 1.53768 on 1 procs for 680 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 = -1959.57152455 -1959.57532427 -1959.57532427 Force two-norm initial, final = 3.4919 1.86382e-10 Force max component initial, final = 3.34809 1.0667e-10 Final line search alpha, max atom move = 1 1.0667e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1656 | 1.1656 | 1.1656 | 0.0 | 75.80 Neigh | 0.15004 | 0.15004 | 0.15004 | 0.0 | 9.76 Comm | 0.082203 | 0.082203 | 0.082203 | 0.0 | 5.35 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.06 Other | | 0.1388 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 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 : 2062286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062286 -1959.8851 -1959.8851 -1943.4771 551.5244 -42.372988 -6339.5828 -1959.8851 0 2062300 -1959.894 -1959.894 826.61708 1627.3947 1200.5782 -348.12164 -1959.894 0 2062400 -1959.8961 -1959.8961 6.7836825 -10.077352 1.6499386 28.778461 -1959.8961 0 2062500 -1959.8961 -1959.8961 20.377979 15.377694 32.419147 13.337096 -1959.8961 0 2062600 -1959.8962 -1959.8962 -0.24135474 0.5969311 2.3111703 -3.6321656 -1959.8962 0 2062700 -1959.8962 -1959.8962 -0.042926158 0.06691012 -0.1518238 -0.043864791 -1959.8962 0 2062800 -1959.8962 -1959.8962 -0.0052360562 -0.012792248 -0.0011089783 -0.0018069422 -1959.8962 0 2062900 -1959.8962 -1959.8962 -5.3806298e-05 4.5254568e-05 -0.00010886693 -9.7806532e-05 -1959.8962 0 2063000 -1959.8962 -1959.8962 -1.2039656e-07 4.2711195e-06 -3.483437e-06 -1.1488722e-06 -1959.8962 0 2063089 -1959.8962 -1959.8962 1.177488e-07 1.8231948e-07 1.7098046e-07 -5.3543823e-11 -1959.8962 0 Loop time of 1.93106 on 1 procs for 803 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 = -1959.88512511 -1959.8961507 -1959.8961507 Force two-norm initial, final = 5.7759 2.8552e-10 Force max component initial, final = 5.52546 1.58878e-10 Final line search alpha, max atom move = 1 1.58878e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 75.63 Neigh | 0.20814 | 0.20814 | 0.20814 | 0.0 | 10.78 Comm | 0.092046 | 0.092046 | 0.092046 | 0.0 | 4.77 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.05 Other | | 0.1693 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 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 : 2063089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063089 -1960.3366 -1960.3366 -2831.1126 712.77337 -52.170565 -9153.9407 -1960.3366 0 2063100 -1960.3546 -1960.3546 -764.54372 -1958.8794 -1454.3431 1119.5913 -1960.3546 0 2063200 -1960.3592 -1960.3592 -26.661037 -20.836873 -22.857876 -36.288361 -1960.3592 0 2063300 -1960.3594 -1960.3594 3.23834 4.8564254 0.61906904 4.2395256 -1960.3594 0 2063400 -1960.3594 -1960.3594 16.759909 19.904759 9.0961525 21.278815 -1960.3594 0 2063500 -1960.3594 -1960.3594 -0.46078309 -0.040363637 -0.031071422 -1.3109142 -1960.3594 0 2063600 -1960.3594 -1960.3594 -0.010608818 -0.24496405 0.21780368 -0.0046660906 -1960.3594 0 2063700 -1960.3594 -1960.3594 5.9198754e-06 0.00016928286 -0.00015261396 1.0907323e-06 -1960.3594 0 2063800 -1960.3594 -1960.3594 1.3311166e-05 4.0906218e-05 -1.199753e-05 1.1024811e-05 -1960.3594 0 2063892 -1960.3594 -1960.3594 2.1329258e-07 -1.6154616e-07 5.3222884e-07 2.6919506e-07 -1960.3594 0 Loop time of 1.93917 on 1 procs for 803 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 = -1960.33664822 -1960.35936376 -1960.35936376 Force two-norm initial, final = 8.32089 5.58357e-10 Force max component initial, final = 7.9771 4.63706e-10 Final line search alpha, max atom move = 1 4.63706e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 75.96 Neigh | 0.24172 | 0.24172 | 0.24172 | 0.0 | 12.47 Comm | 0.054187 | 0.054187 | 0.054187 | 0.0 | 2.79 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.05 Other | | 0.169 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 2063892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063892 -1960.9328 -1960.9328 -3631.3072 868.67342 14.452359 -11777.047 -1960.9328 0 2063900 -1960.9587 -1960.9587 -174.09821 -263.2283 794.693 -1053.7593 -1960.9587 0 2064000 -1960.9708 -1960.9708 -617.40118 -229.74528 -477.37947 -1145.0788 -1960.9708 0 2064100 -1960.9712 -1960.9712 -10.075972 -24.62983 7.4334906 -13.031575 -1960.9712 0 2064200 -1960.9712 -1960.9712 -5.715926 -10.399774 -1.0931393 -5.6548648 -1960.9712 0 2064300 -1960.9713 -1960.9713 0.75334001 -0.038820626 0.27495599 2.0238847 -1960.9713 0 2064400 -1960.9713 -1960.9713 0.18937895 -0.14296303 0.70615588 0.0049439957 -1960.9713 0 2064500 -1960.9713 -1960.9713 0.14839722 0.13842419 0.12587558 0.18089189 -1960.9713 0 2064600 -1960.9713 -1960.9713 -0.0012234115 -0.0010089969 -0.015519611 0.012858373 -1960.9713 0 2064700 -1960.9713 -1960.9713 4.8037833e-06 1.5425461e-05 3.0025991e-06 -4.0167108e-06 -1960.9713 0 2064800 -1960.9713 -1960.9713 -2.205037e-06 -2.0369007e-06 -2.711737e-06 -1.8664732e-06 -1960.9713 0 2064857 -1960.9713 -1960.9713 7.7116603e-08 5.4689792e-08 -5.5413069e-09 1.8220132e-07 -1960.9713 0 Loop time of 2.0332 on 1 procs for 965 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 = -1960.93284428 -1960.97125032 -1960.97125032 Force two-norm initial, final = 10.7043 1.73589e-10 Force max component initial, final = 10.2605 1.58739e-10 Final line search alpha, max atom move = 1 1.58739e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 70.82 Neigh | 0.28474 | 0.28474 | 0.28474 | 0.0 | 14.00 Comm | 0.070701 | 0.070701 | 0.070701 | 0.0 | 3.48 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.07 Other | | 0.2362 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59877 ave 59877 max 59877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59877 Ave neighs/atom = 516.181 Neighbor list builds = 218 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 : 2064857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064857 -1961.682 -1961.682 -4440.1457 1001.4701 10.490031 -14332.397 -1961.682 0 2064900 -1961.7369 -1961.7369 262.43159 355.22302 411.7863 20.285446 -1961.7369 0 2065000 -1961.7402 -1961.7402 -273.03072 145.83745 -61.244076 -903.68552 -1961.7402 0 2065100 -1961.7404 -1961.7404 -14.586252 0.34733661 -68.72168 24.615587 -1961.7404 0 2065200 -1961.7404 -1961.7404 -68.57883 -63.040056 -27.71991 -114.97652 -1961.7404 0 2065300 -1961.7404 -1961.7404 -0.080070591 0.24302675 -0.35401561 -0.12922291 -1961.7404 0 2065400 -1961.7404 -1961.7404 0.34828223 0.38234868 0.46550956 0.19698846 -1961.7404 0 2065500 -1961.7404 -1961.7404 -0.056593696 -0.078339207 -0.051797469 -0.039644413 -1961.7404 0 2065600 -1961.7404 -1961.7404 0.018157042 0.0060564077 0.035229703 0.013185015 -1961.7404 0 2065700 -1961.7404 -1961.7404 0.001789269 0.014040294 -0.0025299996 -0.0061424869 -1961.7404 0 2065800 -1961.7404 -1961.7404 -0.00014782694 0.0023869974 0.0030083792 -0.0058388574 -1961.7404 0 2065900 -1961.7404 -1961.7404 -0.00062586035 -0.0010913523 0.00054237562 -0.0013286044 -1961.7404 0 2066000 -1961.7404 -1961.7404 4.2346783e-07 -6.1081992e-07 8.6869392e-07 1.0125295e-06 -1961.7404 0 2066067 -1961.7404 -1961.7404 3.8497846e-08 5.0968806e-08 -9.0745267e-09 7.3599258e-08 -1961.7404 0 Loop time of 2.24201 on 1 procs for 1210 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.68203619 -1961.74038972 -1961.74038972 Force two-norm initial, final = 13.0297 1.04009e-10 Force max component initial, final = 12.483 6.4102e-11 Final line search alpha, max atom move = 1 6.4102e-11 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6859 | 1.6859 | 1.6859 | 0.0 | 75.20 Neigh | 0.24949 | 0.24949 | 0.24949 | 0.0 | 11.13 Comm | 0.086766 | 0.086766 | 0.086766 | 0.0 | 3.87 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.07 Other | | 0.218 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 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 : 2066067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066067 -1962.5942 -1962.5942 -5295.499 969.33217 30.295323 -16886.124 -1962.5942 0 2066100 -1962.6713 -1962.6713 -1675.3621 -1720.1627 -1836.1505 -1469.7731 -1962.6713 0 2066200 -1962.677 -1962.677 -120.6049 -168.7299 -122.92122 -70.163575 -1962.677 0 2066300 -1962.677 -1962.677 -19.41912 -29.145644 4.2854995 -33.397215 -1962.677 0 2066400 -1962.677 -1962.677 -4.1046797 -1.620264 -11.135415 0.44164009 -1962.677 0 2066500 -1962.677 -1962.677 -4.331797 -5.8069592 -13.57635 6.3879187 -1962.677 0 2066600 -1962.677 -1962.677 -0.31427022 -2.2986088 0.27991402 1.0758842 -1962.677 0 2066700 -1962.677 -1962.677 -0.091236701 -0.004751904 -0.18777356 -0.081184641 -1962.677 0 2066800 -1962.677 -1962.677 -0.0015079118 -0.0024329913 -0.0020743794 -1.6364767e-05 -1962.677 0 2066900 -1962.677 -1962.677 2.2499954e-07 -1.6446468e-07 -7.8121193e-07 1.6206752e-06 -1962.677 0 2066932 -1962.677 -1962.677 5.3070495e-08 -1.3822334e-07 4.5171982e-07 -1.54285e-07 -1962.677 0 Loop time of 1.67336 on 1 procs for 865 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 = -1962.59423159 -1962.67703564 -1962.67703564 Force two-norm initial, final = 15.3448 4.51485e-10 Force max component initial, final = 14.7016 3.93128e-10 Final line search alpha, max atom move = 1 3.93128e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 71.44 Neigh | 0.23838 | 0.23838 | 0.23838 | 0.0 | 14.25 Comm | 0.066619 | 0.066619 | 0.066619 | 0.0 | 3.98 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.07 Other | | 0.1714 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59893 ave 59893 max 59893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59893 Ave neighs/atom = 516.319 Neighbor list builds = 206 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 : 2066932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066932 -1963.6767 -1963.6767 -6218.6239 718.23497 16.058198 -19390.165 -1963.6767 0 2067000 -1963.7838 -1963.7838 683.59903 857.73079 -1092.9066 2285.973 -1963.7838 0 2067100 -1963.7881 -1963.7881 70.264276 254.28647 -53.967173 10.473534 -1963.7881 0 2067200 -1963.7882 -1963.7882 4.3494191 -24.21493 0.87949496 36.383693 -1963.7882 0 2067300 -1963.7882 -1963.7882 -9.0656238 6.2771295 -11.252776 -22.221225 -1963.7882 0 2067400 -1963.7882 -1963.7882 -0.64460257 -0.51851995 -0.44019975 -0.97508799 -1963.7882 0 2067500 -1963.7882 -1963.7882 0.56245287 1.2743872 -1.0302017 1.4431731 -1963.7882 0 2067526 -1963.7882 -1963.7882 0.12852597 0.3149406 0.28913399 -0.21849667 -1963.7882 0 Loop time of 1.47558 on 1 procs for 594 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 = -1963.67668585 -1963.78820933 -1963.78820933 Force two-norm initial, final = 17.6094 0.000543195 Force max component initial, final = 16.8743 0.000273918 Final line search alpha, max atom move = 1 0.000273918 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97721 | 0.97721 | 0.97721 | 0.0 | 66.23 Neigh | 0.32793 | 0.32793 | 0.32793 | 0.0 | 22.22 Comm | 0.056959 | 0.056959 | 0.056959 | 0.0 | 3.86 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1125 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59957 ave 59957 max 59957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59957 Ave neighs/atom = 516.871 Neighbor list builds = 276 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067526 -1964.935 -1964.935 -7118.5008 388.387 113.50029 -21857.39 -1964.935 0 2067600 -1965.0761 -1965.0761 -650.80506 -628.68853 -497.07126 -826.6554 -1965.0761 0 2067700 -1965.0782 -1965.0782 77.359108 261.51028 -112.14472 82.711764 -1965.0782 0 2067800 -1965.0784 -1965.0784 0.40807993 2.0572582 -4.8704129 4.0373944 -1965.0784 0 2067900 -1965.0784 -1965.0784 -19.395625 -28.062197 4.7631063 -34.887785 -1965.0784 0 2068000 -1965.0784 -1965.0784 -12.120109 -19.779229 -13.859134 -2.7219651 -1965.0784 0 2068100 -1965.0784 -1965.0784 -9.0633547e-05 4.6919179e-05 -0.00083879031 0.00051997049 -1965.0784 0 2068109 -1965.0784 -1965.0784 -0.00040023227 -0.00043959494 0.0010104034 -0.0017715053 -1965.0784 0 Loop time of 1.64314 on 1 procs for 583 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 = -1964.93497904 -1965.07836766 -1965.07836766 Force two-norm initial, final = 19.8383 1.86083e-06 Force max component initial, final = 19.0116 1.54089e-06 Final line search alpha, max atom move = 1 1.54089e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.106 | 1.106 | 1.106 | 0.0 | 67.31 Neigh | 0.33985 | 0.33985 | 0.33985 | 0.0 | 20.68 Comm | 0.060419 | 0.060419 | 0.060419 | 0.0 | 3.68 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.04 Other | | 0.1359 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 216 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 : 2068109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068109 -1966.3654 -1966.3654 -7873.4822 -171.02675 221.88023 -23671.3 -1966.3654 0 2068200 -1966.5393 -1966.5393 -95.919096 -582.34549 -211.25034 505.83855 -1966.5393 0 2068300 -1966.5395 -1966.5395 229.88939 422.01392 192.46142 75.192833 -1966.5395 0 2068400 -1966.5396 -1966.5396 2.0077286 -3.7739937 6.3616206 3.4355589 -1966.5396 0 2068500 -1966.5396 -1966.5396 -23.676271 -10.157137 -4.3623736 -56.509301 -1966.5396 0 2068600 -1966.5396 -1966.5396 -0.004537414 0.51191848 0.82529396 -1.3508247 -1966.5396 0 2068700 -1966.5396 -1966.5396 -0.23035704 -0.35331679 0.088352789 -0.42610713 -1966.5396 0 2068798 -1966.5396 -1966.5396 -0.04048414 -0.064911926 -0.16535251 0.10881201 -1966.5396 0 Loop time of 1.28044 on 1 procs for 689 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 = -1966.36538179 -1966.53956082 -1966.53956082 Force two-norm initial, final = 21.508 0.000192264 Force max component initial, final = 20.5776 0.000143663 Final line search alpha, max atom move = 1 0.000143663 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8812 | 0.8812 | 0.8812 | 0.0 | 68.82 Neigh | 0.23699 | 0.23699 | 0.23699 | 0.0 | 18.51 Comm | 0.052073 | 0.052073 | 0.052073 | 0.0 | 4.07 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.07 Other | | 0.1091 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 2068798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068798 -1967.9441 -1967.9441 -8391.0027 -785.09518 578.73244 -24966.645 -1967.9441 0 2068800 -1967.9551 -1967.9551 -4445.3711 -6687.4029 -7082.9613 434.25092 -1967.9551 0 2068900 -1968.142 -1968.142 240.89579 387.81708 64.910358 269.95993 -1968.142 0 2069000 -1968.1431 -1968.1431 -217.12869 20.002426 -196.7821 -474.6064 -1968.1431 0 2069100 -1968.1431 -1968.1431 0.7383122 -13.361819 7.9246971 7.6520589 -1968.1431 0 2069200 -1968.1431 -1968.1431 -0.36330457 50.05654 1.7356267 -52.88208 -1968.1431 0 2069300 -1968.1431 -1968.1431 0.046143356 0.5366224 -0.931067 0.53287467 -1968.1431 0 2069400 -1968.1431 -1968.1431 -0.00094987436 0.009556682 -0.017797006 0.0053907004 -1968.1431 0 2069500 -1968.1431 -1968.1431 -3.5144531e-05 6.8881576e-07 -3.5180302e-05 -7.0942107e-05 -1968.1431 0 2069600 -1968.1431 -1968.1431 2.4242869e-07 7.6842829e-07 -1.0964131e-07 6.8499091e-08 -1968.1431 0 2069635 -1968.1431 -1968.1431 -1.5463716e-07 -2.7342664e-07 -2.9728404e-08 -1.6075644e-07 -1968.1431 0 Loop time of 2.24656 on 1 procs for 837 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 = -1967.9440998 -1968.14310004 -1968.14310004 Force two-norm initial, final = 22.7203 5.09442e-10 Force max component initial, final = 21.6903 2.37366e-10 Final line search alpha, max atom move = 1 2.37366e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5935 | 1.5935 | 1.5935 | 0.0 | 70.93 Neigh | 0.39723 | 0.39723 | 0.39723 | 0.0 | 17.68 Comm | 0.066875 | 0.066875 | 0.066875 | 0.0 | 2.98 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.05 Other | | 0.1877 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 228 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 : 2069635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069635 -1969.6139 -1969.6139 -8666.9005 -1759.2236 1055.0237 -25296.502 -1969.6139 0 2069700 -1969.8196 -1969.8196 862.75454 1213.9834 296.33157 1077.9487 -1969.8196 0 2069800 -1969.8231 -1969.8231 6.1871881 12.764772 28.772601 -22.975808 -1969.8231 0 2069900 -1969.8232 -1969.8232 -10.391977 -10.036058 -7.1653804 -13.974493 -1969.8232 0 2070000 -1969.8232 -1969.8232 -6.6782379 -6.7575881 -5.780878 -7.4962476 -1969.8232 0 2070100 -1969.8232 -1969.8232 -0.1669835 -0.50370979 0.16273787 -0.15997857 -1969.8232 0 2070200 -1969.8232 -1969.8232 -0.28217367 -0.35470003 -0.61171373 0.11989275 -1969.8232 0 2070300 -1969.8232 -1969.8232 -0.14948539 -0.22361716 -0.25338502 0.028545997 -1969.8232 0 2070400 -1969.8232 -1969.8232 -0.29392958 -0.077267472 -0.20792443 -0.59659684 -1969.8232 0 2070500 -1969.8232 -1969.8232 -0.0016478941 -0.011940979 0.017730587 -0.010733291 -1969.8232 0 2070600 -1969.8232 -1969.8232 -0.0026898031 -0.0044386799 -0.0017438354 -0.0018868939 -1969.8232 0 2070700 -1969.8232 -1969.8232 1.7024873e-06 -7.6297258e-05 4.202238e-05 3.938234e-05 -1969.8232 0 2070800 -1969.8232 -1969.8232 7.9705212e-07 2.8884147e-06 -1.1317174e-07 -3.8408656e-07 -1969.8232 0 2070900 -1969.8232 -1969.8232 -3.475309e-08 -2.7511985e-08 -5.0211999e-08 -2.6535286e-08 -1969.8232 0 2070943 -1969.8232 -1969.8232 -2.2807707e-08 -3.3912572e-08 -2.4353949e-08 -1.0156598e-08 -1969.8232 0 Loop time of 3.09941 on 1 procs for 1308 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 = -1969.61388742 -1969.82321604 -1969.82321604 Force two-norm initial, final = 23.095 5.07209e-11 Force max component initial, final = 21.9629 2.94212e-11 Final line search alpha, max atom move = 1 2.94212e-11 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2852 | 2.2852 | 2.2852 | 0.0 | 73.73 Neigh | 0.40256 | 0.40256 | 0.40256 | 0.0 | 12.99 Comm | 0.10223 | 0.10223 | 0.10223 | 0.0 | 3.30 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.01 Modify | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 0.06 Other | | 0.3071 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 242 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 : 2070943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070943 -1971.2719 -1971.2719 -8426.0449 -2972.1679 1787.1778 -24093.144 -1971.2719 0 2071000 -1971.4584 -1971.4584 66.029436 33.251798 12.684364 152.15215 -1971.4584 0 2071100 -1971.4654 -1971.4654 -36.738001 18.116411 -49.434089 -78.896325 -1971.4654 0 2071200 -1971.4654 -1971.4654 16.878777 31.192124 -3.4906113 22.934819 -1971.4654 0 2071300 -1971.4655 -1971.4655 0.6381429 2.8670217 1.0677554 -2.0203484 -1971.4655 0 2071400 -1971.4655 -1971.4655 -0.47979435 -2.3971507 0.46677279 0.4909949 -1971.4655 0 2071500 -1971.4655 -1971.4655 0.15568412 0.17485614 0.3987571 -0.10656089 -1971.4655 0 2071600 -1971.4655 -1971.4655 0.019286297 0.049956423 0.019502508 -0.011600041 -1971.4655 0 2071700 -1971.4655 -1971.4655 0.0043749326 0.0020387141 0.0026658807 0.0084202031 -1971.4655 0 2071792 -1971.4655 -1971.4655 -4.1720052e-09 -1.3835026e-06 -1.326892e-06 2.6978786e-06 -1971.4655 0 Loop time of 1.86651 on 1 procs for 849 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 = -1971.27194853 -1971.46545561 -1971.46545561 Force two-norm initial, final = 22.1594 2.89233e-09 Force max component initial, final = 20.9047 2.34112e-09 Final line search alpha, max atom move = 1 2.34112e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3491 | 1.3491 | 1.3491 | 0.0 | 72.28 Neigh | 0.26699 | 0.26699 | 0.26699 | 0.0 | 14.30 Comm | 0.082011 | 0.082011 | 0.082011 | 0.0 | 4.39 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.07 Other | | 0.1669 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60186 ave 60186 max 60186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60186 Ave neighs/atom = 518.845 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 : 2071792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071792 -1972.7539 -1972.7539 -7556.0531 -4358.7057 2792.0082 -21101.462 -1972.7539 0 2071800 -1972.8532 -1972.8532 1552.1458 3922.0901 4522.8301 -3788.4827 -1972.8532 0 2071900 -1972.8992 -1972.8992 -822.72489 -736.0919 -782.45936 -949.62341 -1972.8992 0 2072000 -1972.8996 -1972.8996 -7.1661181 52.758147 -81.581506 7.3250045 -1972.8996 0 2072100 -1972.8996 -1972.8996 63.790476 90.898175 47.238722 53.234532 -1972.8996 0 2072200 -1972.8996 -1972.8996 1.8277043 18.037596 -25.554989 13.000506 -1972.8996 0 2072300 -1972.8996 -1972.8996 -0.90507182 -0.26911522 -0.5195241 -1.9265761 -1972.8996 0 2072400 -1972.8996 -1972.8996 -0.098607855 -0.00036146075 -0.25922101 -0.036241095 -1972.8996 0 2072462 -1972.8996 -1972.8996 -0.2546689 -0.48524498 -0.50171775 0.22295602 -1972.8996 0 Loop time of 2.32541 on 1 procs for 670 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.75387948 -1972.89958709 -1972.89958709 Force two-norm initial, final = 19.7374 0.000654269 Force max component initial, final = 18.2983 0.000434805 Final line search alpha, max atom move = 1 0.000434805 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4935 | 1.4935 | 1.4935 | 0.0 | 64.23 Neigh | 0.46387 | 0.46387 | 0.46387 | 0.0 | 19.95 Comm | 0.098799 | 0.098799 | 0.098799 | 0.0 | 4.25 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.04 Other | | 0.268 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60346 ave 60346 max 60346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60346 Ave neighs/atom = 520.224 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 : 2072462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072462 -1973.861 -1973.861 -5695.8541 -5950.4 4086.2243 -15223.386 -1973.861 0 2072500 -1973.9317 -1973.9317 -754.93248 -1344.4546 541.02195 -1461.3648 -1973.9317 0 2072600 -1973.9369 -1973.9369 -225.77946 -294.57355 -283.45865 -99.306198 -1973.9369 0 2072700 -1973.937 -1973.937 13.583646 55.544216 -19.365435 4.5721582 -1973.937 0 2072800 -1973.937 -1973.937 -11.91933 -14.668548 -13.723142 -7.3662993 -1973.937 0 2072900 -1973.937 -1973.937 0.066195453 -0.39458572 0.16512213 0.42804995 -1973.937 0 2073000 -1973.937 -1973.937 0.19319668 0.37965543 0.10423833 0.095696274 -1973.937 0 2073100 -1973.937 -1973.937 0.037513635 0.047939393 0.031902681 0.032698831 -1973.937 0 2073200 -1973.937 -1973.937 0.0012345798 -0.010110506 0.012797873 0.0010163717 -1973.937 0 2073300 -1973.937 -1973.937 5.0164325e-05 0.00029782634 -2.5293028e-05 -0.00012204034 -1973.937 0 2073400 -1973.937 -1973.937 -4.7072974e-08 4.060833e-08 -2.4991832e-08 -1.5683542e-07 -1973.937 0 2073459 -1973.937 -1973.937 4.3473919e-08 1.403143e-08 2.9347969e-08 8.7042358e-08 -1973.937 0 Loop time of 2.04762 on 1 procs for 997 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 = -1973.86100719 -1973.93696834 -1973.93696834 Force two-norm initial, final = 15.2304 9.3863e-11 Force max component initial, final = 13.1946 7.54496e-11 Final line search alpha, max atom move = 1 7.54496e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4967 | 1.4967 | 1.4967 | 0.0 | 73.09 Neigh | 0.29397 | 0.29397 | 0.29397 | 0.0 | 14.36 Comm | 0.077255 | 0.077255 | 0.077255 | 0.0 | 3.77 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.02 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.06 Other | | 0.1781 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 Neighbor list builds = 250 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073459 -1974.4285 -1974.4285 -2779.9298 -6318.2438 5476.0542 -7497.5997 -1974.4285 0 2073500 -1974.4467 -1974.4467 52.063715 115.79228 126.25074 -85.851876 -1974.4467 0 2073600 -1974.4478 -1974.4478 1.547923 31.580412 -22.745859 -4.1907839 -1974.4478 0 2073700 -1974.4478 -1974.4478 -1.9412293 -2.1447987 -1.578581 -2.1003082 -1974.4478 0 2073800 -1974.4478 -1974.4478 -3.8492457 -2.902372 -6.8814347 -1.7639305 -1974.4478 0 2073900 -1974.4478 -1974.4478 0.41938567 0.080779295 0.2823357 0.89504202 -1974.4478 0 2074000 -1974.4478 -1974.4478 -0.27072059 -0.46336732 0.084993617 -0.43378807 -1974.4478 0 2074100 -1974.4478 -1974.4478 -0.13128855 -0.051035631 -0.38970458 0.046874557 -1974.4478 0 2074145 -1974.4478 -1974.4478 -0.090796371 0.016333686 -0.037925458 -0.25079734 -1974.4478 0 Loop time of 1.77215 on 1 procs for 686 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.42849337 -1974.44778601 -1974.44778601 Force two-norm initial, final = 9.97111 0.000257268 Force max component initial, final = 6.49618 0.000217312 Final line search alpha, max atom move = 1 0.000217312 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3354 | 1.3354 | 1.3354 | 0.0 | 75.35 Neigh | 0.21792 | 0.21792 | 0.21792 | 0.0 | 12.30 Comm | 0.065614 | 0.065614 | 0.065614 | 0.0 | 3.70 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.05 Other | | 0.152 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 149 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 : 2074145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074145 -1974.4345 -1974.4345 76.991755 -6445.9921 6479.4612 197.50615 -1974.4345 0 2074200 -1974.436 -1974.436 2.6558264 2.3378066 2.7221168 2.9075557 -1974.436 0 2074300 -1974.436 -1974.436 -0.053881493 -0.35400836 0.085634427 0.10672945 -1974.436 0 2074400 -1974.436 -1974.436 -0.012863927 0.081636552 0.0063608222 -0.12658915 -1974.436 0 2074401 -1974.436 -1974.436 0.12868437 0.19658496 -0.0015789863 0.19104714 -1974.436 0 Loop time of 0.399642 on 1 procs for 256 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 = -1974.43447091 -1974.43601743 -1974.43601743 Force two-norm initial, final = 7.91978 0.000249629 Force max component initial, final = 5.61315 0.000170349 Final line search alpha, max atom move = 1 0.000170349 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31722 | 0.31722 | 0.31722 | 0.0 | 79.38 Neigh | 0.029981 | 0.029981 | 0.029981 | 0.0 | 7.50 Comm | 0.014435 | 0.014435 | 0.014435 | 0.0 | 3.61 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.06 Other | | 0.03769 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 28 Dangerous builds = 16 All done Total wall time: 1:42:31 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63069 3.63069 3.63069 Created orthogonal box = (0 0 0) to (4.44667 2.56728 121.578) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.92889 5.13457 6.28853 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 = 11.4079 ghost atom cutoff = 11.4079 binsize = 5.70395, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -1936.7785 -1936.7785 201137.62 -15874.785 -15874.785 635162.44 -1936.7785 0 100 -1966.6492 -1966.6492 6717.9887 550.35687 -4981.4971 24585.106 -1966.6492 0 200 -1966.8665 -1966.8665 -754.14976 -1211.9689 -2204.8359 1154.3555 -1966.8665 0 300 -1966.8955 -1966.8955 122.88744 185.81918 -75.282788 258.12592 -1966.8955 0 400 -1966.8972 -1966.8972 162.2948 215.50046 158.31723 113.06672 -1966.8972 0 500 -1966.8974 -1966.8974 32.724339 25.293926 25.526526 47.352566 -1966.8974 0 600 -1971.4139 -1971.4139 -1943.4537 -986.29449 -811.82951 -4032.237 -1971.4139 0 700 -1972.4018 -1972.4018 -2352.6617 -7548.4066 -3323.6365 3814.058 -1972.4018 0 800 -1973.4591 -1973.4591 1205.7743 -9953.6426 7470.434 6100.5315 -1973.4591 0 900 -1973.5821 -1973.5821 154.72235 -224.45682 -591.70973 1280.3336 -1973.5821 0 1000 -1973.9225 -1973.9225 531.48875 -1035.133 2232.9922 396.60711 -1973.9225 0 1100 -1973.9849 -1973.9849 304.00586 824.77225 -9.5778597 96.823173 -1973.9849 0 1200 -1974.0123 -1974.0123 1041.4514 1215.5139 1005.3504 903.48975 -1974.0123 0 1300 -1974.0362 -1974.0362 -255.93345 67.221589 -289.04975 -545.97218 -1974.0362 0 1400 -1974.0527 -1974.0527 -181.98027 97.699834 123.23257 -766.87323 -1974.0527 0 1500 -1974.0538 -1974.0538 -78.12399 -89.477394 -165.37595 20.481371 -1974.0538 0 1600 -1974.0544 -1974.0544 -91.439821 -244.92536 -65.069984 35.675877 -1974.0544 0 1700 -1974.0552 -1974.0552 50.685298 69.927638 8.1148188 74.013438 -1974.0552 0 1800 -1974.0553 -1974.0553 -7.1672492 -14.869174 -0.48995839 -6.1426158 -1974.0553 0 1900 -1974.0555 -1974.0555 -40.857518 -28.015335 -97.256728 2.6995076 -1974.0555 0 2000 -1974.0556 -1974.0556 5.7874055 -3.2935559 24.167581 -3.5118083 -1974.0556 0 2100 -1974.0556 -1974.0556 2.2863709 1.1641969 -1.3615491 7.056465 -1974.0556 0 2200 -1974.0556 -1974.0556 3.1987892 26.701425 0.25098919 -17.356047 -1974.0556 0 2300 -1974.0556 -1974.0556 -2.9933118 -1.8346648 -13.577073 6.4318024 -1974.0556 0 2400 -1974.0556 -1974.0556 -0.93194427 -1.4543999 -0.19597557 -1.1454574 -1974.0556 0 2500 -1974.0556 -1974.0556 0.61491656 0.8543059 0.73440281 0.25604095 -1974.0556 0 2600 -1974.0556 -1974.0556 -1.3718753 -2.0719703 -0.74287579 -1.3007798 -1974.0556 0 2700 -1974.0556 -1974.0556 -0.7542724 -1.1707761 -0.067682877 -1.0243583 -1974.0556 0 2800 -1974.0556 -1974.0556 -0.31259075 -0.48212938 -0.25377356 -0.2018693 -1974.0556 0 2900 -1974.0556 -1974.0556 -1.0830621 -0.89405783 -0.64998273 -1.7051458 -1974.0556 0 3000 -1974.0556 -1974.0556 -0.0058321277 0.021750615 -0.0601296 0.020882602 -1974.0556 0 3100 -1974.0556 -1974.0556 -0.027486846 -0.039260411 -0.055893154 0.012693028 -1974.0556 0 3200 -1974.0556 -1974.0556 0.010323342 0.032101193 0.016986299 -0.018117467 -1974.0556 0 3300 -1974.0556 -1974.0556 0.0062045259 0.012001562 0.0088451208 -0.0022331056 -1974.0556 0 3400 -1974.0556 -1974.0556 2.3052424e-05 9.2853608e-05 -0.00018015322 0.00015645688 -1974.0556 0 3500 -1974.0556 -1974.0556 7.8247624e-05 0.00047323982 0.00037804569 -0.00061654264 -1974.0556 0 3600 -1974.0556 -1974.0556 -0.00019725034 -0.00021567456 -0.000168207 -0.00020786944 -1974.0556 0 3700 -1974.0556 -1974.0556 -2.7692401e-08 -1.434248e-07 2.6307926e-08 3.4039666e-08 -1974.0556 0 3800 -1974.0556 -1974.0556 -1.5676449e-07 -8.8425089e-08 -1.6625754e-07 -2.1561084e-07 -1974.0556 0 3830 -1974.0556 -1974.0556 -8.766308e-08 -7.7374729e-08 9.3537438e-09 -1.9496825e-07 -1974.0556 0 Loop time of 8.62101 on 1 procs for 3830 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 = -1936.77851173 -1974.05559131 -1974.05559131 Force two-norm initial, final = 609.845 2.68665e-10 Force max component initial, final = 550.223 1.68896e-10 Final line search alpha, max atom move = 1 1.68896e-10 Iterations, force evaluations = 3830 7655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.725 | 5.725 | 5.725 | 0.0 | 66.41 Neigh | 1.7869 | 1.7869 | 1.7869 | 0.0 | 20.73 Comm | 0.33843 | 0.33843 | 0.33843 | 0.0 | 3.93 Output | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7694 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7932 ave 7932 max 7932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60614 ave 60614 max 60614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60614 Ave neighs/atom = 522.534 Neighbor list builds = 1424 Dangerous builds = 879 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3830 -1936.5588 -1936.5588 200112.71 41738.809 -71810.401 630409.71 -1936.5588 0 3900 -1965.9306 -1965.9306 7743.5912 1612.6938 15274.591 6343.4882 -1965.9306 0 4000 -1966.1966 -1966.1966 958.63195 1756.1072 541.605 578.18368 -1966.1966 0 4100 -1966.4254 -1966.4254 -3990.1582 -1393.6811 2157.8937 -12734.687 -1966.4254 0 4200 -1969.622 -1969.622 -828.38958 -8624.3838 6905.0517 -765.83665 -1969.622 0 4300 -1973.4778 -1973.4778 809.63909 7186.0141 -3669.5556 -1087.5413 -1973.4778 0 4400 -1973.8634 -1973.8634 -2772.1542 -9532.4116 -1385.1786 2601.1277 -1973.8634 0 4500 -1974.0882 -1974.0882 -568.71234 -1068.0869 -925.06705 287.0169 -1974.0882 0 4600 -1974.3172 -1974.3172 -8210.7244 8790.1471 -10056.255 -23366.065 -1974.3172 0 4700 -1974.4609 -1974.4609 -1645.7141 -1324.534 -1738.9028 -1873.7056 -1974.4609 0 4800 -1974.4743 -1974.4743 -812.38362 -921.53835 183.58522 -1699.1977 -1974.4743 0 4900 -1974.4867 -1974.4867 63.521525 194.9241 -98.356204 93.996678 -1974.4867 0 5000 -1974.4904 -1974.4904 77.471571 107.16769 109.82427 15.422753 -1974.4904 0 5100 -1974.4954 -1974.4954 -217.27322 -424.60027 -130.4491 -96.770296 -1974.4954 0 5200 -1974.4971 -1974.4971 -253.84602 -483.58825 -279.16798 1.2181598 -1974.4971 0 5300 -1974.4976 -1974.4976 2.4471848 -31.333589 -12.281201 50.956345 -1974.4976 0 5400 -1974.5014 -1974.5014 -53.583803 -158.0608 -141.95765 139.26705 -1974.5014 0 5500 -1974.5015 -1974.5015 -4.7120115 0.46525794 -7.05009 -7.5512023 -1974.5015 0 5600 -1974.5015 -1974.5015 -2.2767736 -3.2144941 -0.35916109 -3.2566655 -1974.5015 0 5700 -1974.5015 -1974.5015 -7.5065558 1.1413019 -2.5303729 -21.130597 -1974.5015 0 5800 -1974.5015 -1974.5015 -13.553887 -3.7238397 1.8701026 -38.807924 -1974.5015 0 5900 -1974.5015 -1974.5015 -1.5260247 -1.1473388 -8.4674574 5.0367222 -1974.5015 0 6000 -1974.5015 -1974.5015 0.13073695 0.0061987199 -0.32599917 0.71201131 -1974.5015 0 6100 -1974.5015 -1974.5015 -0.0078465204 0.062267319 0.062742191 -0.14854907 -1974.5015 0 6200 -1974.5015 -1974.5015 0.1430114 -0.29180287 0.11442377 0.6064133 -1974.5015 0 6300 -1974.5015 -1974.5015 -0.0098278533 -0.036905775 0.027557402 -0.020135187 -1974.5015 0 6400 -1974.5015 -1974.5015 0.034017322 -0.030794238 0.10362632 0.029219888 -1974.5015 0 6500 -1974.5015 -1974.5015 -0.013047866 -0.00016144826 -0.029916333 -0.0090658168 -1974.5015 0 6600 -1974.5015 -1974.5015 -0.00088431258 -0.0014500522 0.00015825754 -0.0013611431 -1974.5015 0 6700 -1974.5015 -1974.5015 3.8128409e-05 -0.00038960614 0.0004117804 9.2210964e-05 -1974.5015 0 6800 -1974.5015 -1974.5015 -1.9915699e-05 3.0938483e-05 -3.9538229e-05 -5.114735e-05 -1974.5015 0 6900 -1974.5015 -1974.5015 2.515964e-06 3.7707809e-06 9.3258201e-07 2.8445289e-06 -1974.5015 0 7000 -1974.5015 -1974.5015 -2.4686529e-07 -2.158174e-07 -4.2390208e-07 -1.0087639e-07 -1974.5015 0 7074 -1974.5015 -1974.5015 -4.4300886e-08 4.7073612e-08 -4.7985421e-08 -1.3199085e-07 -1974.5015 0 Loop time of 7.1037 on 1 procs for 3244 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 = -1936.55881004 -1974.50150047 -1974.50150047 Force two-norm initial, final = 608.556 2.37741e-10 Force max component initial, final = 546.182 1.14356e-10 Final line search alpha, max atom move = 1 1.14356e-10 Iterations, force evaluations = 3244 6486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6695 | 4.6695 | 4.6695 | 0.0 | 65.73 Neigh | 1.4968 | 1.4968 | 1.4968 | 0.0 | 21.07 Comm | 0.31451 | 0.31451 | 0.31451 | 0.0 | 4.43 Output | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.622 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 1224 Dangerous builds = 747 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7074 -1974.4951 -1974.4951 36.002569 -1058.8031 1071.1945 95.616256 -1974.4951 0 7100 -1974.4952 -1974.4952 -25.07669 -30.145341 -26.753485 -18.331244 -1974.4952 0 7200 -1974.4952 -1974.4952 -0.34699515 -0.44086821 -0.83605439 0.23593717 -1974.4952 0 7300 -1974.4952 -1974.4952 -0.00041592949 0.0018545025 -0.0012184789 -0.001883812 -1974.4952 0 7400 -1974.4952 -1974.4952 -0.00043786808 -0.00065308417 0.00015841296 -0.00081893301 -1974.4952 0 7500 -1974.4952 -1974.4952 -1.6949977e-05 -1.5056566e-05 -8.7655616e-06 -2.7027804e-05 -1974.4952 0 7591 -1974.4952 -1974.4952 -2.8671111e-08 -4.4827915e-08 -1.9292185e-08 -2.1893234e-08 -1974.4952 0 Loop time of 0.869601 on 1 procs for 517 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 = -1974.49514001 -1974.49518455 -1974.49518455 Force two-norm initial, final = 1.30769 6.21618e-11 Force max component initial, final = 0.927959 3.88356e-11 Final line search alpha, max atom move = 1 3.88356e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74015 | 0.74015 | 0.74015 | 0.0 | 85.11 Neigh | 0.021842 | 0.021842 | 0.021842 | 0.0 | 2.51 Comm | 0.028225 | 0.028225 | 0.028225 | 0.0 | 3.25 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.06 Other | | 0.07875 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 7591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7591 -1974.4766 -1974.4766 105.16863 -1046.4152 1082.8513 279.06981 -1974.4766 0 7600 -1974.4767 -1974.4767 23.566585 29.632576 25.635167 15.432013 -1974.4767 0 7700 -1974.4767 -1974.4767 1.524517 6.2377018 -2.0674172 0.40326651 -1974.4767 0 7800 -1974.4767 -1974.4767 0.4561712 1.5637423 -0.45473359 0.25950492 -1974.4767 0 7803 -1974.4767 -1974.4767 -0.40882435 -0.84997804 0.70642737 -1.0829224 -1974.4767 0 Loop time of 0.500931 on 1 procs for 212 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 = -1974.47660826 -1974.47667379 -1974.47667379 Force two-norm initial, final = 1.3292 0.00136735 Force max component initial, final = 0.938059 0.000938119 Final line search alpha, max atom move = 1 0.000938119 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38436 | 0.38436 | 0.38436 | 0.0 | 76.73 Neigh | 0.053972 | 0.053972 | 0.053972 | 0.0 | 10.77 Comm | 0.026883 | 0.026883 | 0.026883 | 0.0 | 5.37 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.05 Other | | 0.03542 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7803 -1974.4466 -1974.4466 170.19038 -1032.8122 1092.2904 451.09295 -1974.4466 0 7900 -1974.4467 -1974.4467 -0.12044232 -2.4672451 1.9157699 0.19014823 -1974.4467 0 8000 -1974.4467 -1974.4467 0.20781119 0.45599577 -0.073468011 0.2409058 -1974.4467 0 8100 -1974.4467 -1974.4467 0.20217149 -0.19756552 0.41015808 0.3939219 -1974.4467 0 8200 -1974.4467 -1974.4467 -0.030457326 -0.0049289375 -0.029268853 -0.057174187 -1974.4467 0 8300 -1974.4467 -1974.4467 0.0013147909 0.0011677463 0.0013341063 0.0014425201 -1974.4467 0 8400 -1974.4467 -1974.4467 6.9870488e-06 3.1495507e-05 -1.0079278e-05 -4.5508233e-07 -1974.4467 0 8500 -1974.4467 -1974.4467 6.2775817e-07 1.0086958e-06 2.1119104e-07 6.6338766e-07 -1974.4467 0 8511 -1974.4467 -1974.4467 -5.4992284e-07 -6.393554e-07 4.5964237e-07 -1.4700555e-06 -1974.4467 0 Loop time of 1.13621 on 1 procs for 708 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 = -1974.44656047 -1974.44666456 -1974.44666456 Force two-norm initial, final = 1.36604 1.48081e-09 Force max component initial, final = 0.946242 1.27349e-09 Final line search alpha, max atom move = 1 1.27349e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92289 | 0.92289 | 0.92289 | 0.0 | 81.23 Neigh | 0.058627 | 0.058627 | 0.058627 | 0.0 | 5.16 Comm | 0.041035 | 0.041035 | 0.041035 | 0.0 | 3.61 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.07 Other | | 0.1126 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8511 -1974.4057 -1974.4057 232.02427 -1015.6465 1097.3983 614.32098 -1974.4057 0 8600 -1974.4059 -1974.4059 -3.5874664 0.083167356 -8.0926333 -2.7529333 -1974.4059 0 8700 -1974.4059 -1974.4059 -0.26385768 0.0086715138 -0.1322311 -0.66801345 -1974.4059 0 8800 -1974.4059 -1974.4059 -0.036273295 -0.018960453 -0.084027311 -0.0058321213 -1974.4059 0 8900 -1974.4059 -1974.4059 -0.0065024015 0.039279382 -0.00041266582 -0.058373921 -1974.4059 0 9000 -1974.4059 -1974.4059 -0.0015119578 0.0068115064 -0.0031676763 -0.0081797035 -1974.4059 0 9100 -1974.4059 -1974.4059 -3.2716242e-06 -8.5859822e-06 -1.7158922e-06 4.8700186e-07 -1974.4059 0 9200 -1974.4059 -1974.4059 -2.3100199e-06 -3.0417701e-06 -2.7429956e-07 -3.6139902e-06 -1974.4059 0 9253 -1974.4059 -1974.4059 8.6192859e-09 1.0094129e-06 5.0480043e-07 -1.4883555e-06 -1974.4059 0 Loop time of 1.1328 on 1 procs for 742 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.40574189 -1974.4058981 -1974.4058981 Force two-norm initial, final = 1.41185 1.62339e-09 Force max component initial, final = 0.950675 1.28936e-09 Final line search alpha, max atom move = 1 1.28936e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92307 | 0.92307 | 0.92307 | 0.0 | 81.49 Neigh | 0.058357 | 0.058357 | 0.058357 | 0.0 | 5.15 Comm | 0.041846 | 0.041846 | 0.041846 | 0.0 | 3.69 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.07 Other | | 0.1085 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 9253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9253 -1974.3549 -1974.3549 289.24103 -997.6833 1100.3459 765.06048 -1974.3549 0 9300 -1974.3551 -1974.3551 -11.358653 -8.6996105 -7.8969916 -17.479356 -1974.3551 0 9400 -1974.3551 -1974.3551 -0.23947929 1.3359255 -1.0983813 -0.95598206 -1974.3551 0 9500 -1974.3551 -1974.3551 -0.45314133 -0.66452424 -0.85880877 0.16390901 -1974.3551 0 9574 -1974.3551 -1974.3551 0.37833128 0.66472303 0.40948206 0.060788731 -1974.3551 0 Loop time of 0.563212 on 1 procs for 321 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 = -1974.35493003 -1974.35514876 -1974.35514876 Force two-norm initial, final = 1.46453 0.000681478 Force max component initial, final = 0.953241 0.000575892 Final line search alpha, max atom move = 1 0.000575892 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41287 | 0.41287 | 0.41287 | 0.0 | 73.31 Neigh | 0.077739 | 0.077739 | 0.077739 | 0.0 | 13.80 Comm | 0.021994 | 0.021994 | 0.021994 | 0.0 | 3.91 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.05012 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 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 : 9574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9574 -1974.2949 -1974.2949 342.48284 -977.61016 1100.9046 904.15414 -1974.2949 0 9600 -1974.2952 -1974.2952 -17.010847 -20.771036 -23.212606 -7.0488977 -1974.2952 0 9700 -1974.2952 -1974.2952 -1.6827611 -0.38747619 -4.1867665 -0.47404053 -1974.2952 0 9800 -1974.2952 -1974.2952 0.10471678 0.1045697 0.095519462 0.11406117 -1974.2952 0 9900 -1974.2952 -1974.2952 -0.015855416 -0.016116947 -0.010746271 -0.02070303 -1974.2952 0 10000 -1974.2952 -1974.2952 -9.391841e-07 -6.2028263e-06 1.9466671e-06 1.4386069e-06 -1974.2952 0 10100 -1974.2952 -1974.2952 4.595743e-08 5.8629703e-08 2.6242847e-08 5.299974e-08 -1974.2952 0 10118 -1974.2952 -1974.2952 -3.0741663e-08 -5.7294627e-08 -5.1884913e-08 1.6954552e-08 -1974.2952 0 Loop time of 0.938786 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.29492458 -1974.29521271 -1974.29521271 Force two-norm initial, final = 1.51987 7.75152e-11 Force max component initial, final = 0.95374 4.96388e-11 Final line search alpha, max atom move = 1 4.96388e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71945 | 0.71945 | 0.71945 | 0.0 | 76.64 Neigh | 0.09286 | 0.09286 | 0.09286 | 0.0 | 9.89 Comm | 0.036405 | 0.036405 | 0.036405 | 0.0 | 3.88 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.07 Other | | 0.08925 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 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 : 10118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10118 -1974.2265 -1974.2265 390.52826 -957.61852 1097.9406 1031.2627 -1974.2265 0 10200 -1974.2269 -1974.2269 3.0874616 8.5787196 4.9329267 -4.2492616 -1974.2269 0 10300 -1974.2269 -1974.2269 -0.080762865 0.089132905 0.64052537 -0.97194687 -1974.2269 0 10400 -1974.2269 -1974.2269 0.016203022 -0.012112668 -0.064192105 0.12491384 -1974.2269 0 10500 -1974.2269 -1974.2269 -0.0015321122 -0.0017254812 -0.0011151094 -0.0017557461 -1974.2269 0 10529 -1974.2269 -1974.2269 0.00044799191 0.0008322197 0.00091032437 -0.00039856835 -1974.2269 0 Loop time of 0.78157 on 1 procs for 411 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 = -1974.22653611 -1974.22689747 -1974.22689747 Force two-norm initial, final = 1.57533 1.84514e-06 Force max component initial, final = 0.951189 7.88637e-07 Final line search alpha, max atom move = 1 7.88637e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57045 | 0.57045 | 0.57045 | 0.0 | 72.99 Neigh | 0.087302 | 0.087302 | 0.087302 | 0.0 | 11.17 Comm | 0.039382 | 0.039382 | 0.039382 | 0.0 | 5.04 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.07 Other | | 0.08382 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10529 -1974.1506 -1974.1506 434.47838 -935.89988 1092.7965 1146.5385 -1974.1506 0 10600 -1974.151 -1974.151 10.88822 -13.418041 11.7215 34.3612 -1974.151 0 10700 -1974.151 -1974.151 -1.1133216 -1.8533203 0.79216851 -2.2788132 -1974.151 0 10800 -1974.151 -1974.151 -0.88294893 -0.48675341 -1.4374674 -0.72462595 -1974.151 0 10900 -1974.151 -1974.151 -0.070703378 -0.045954694 -0.1104282 -0.055727243 -1974.151 0 11000 -1974.151 -1974.151 -0.0019600603 0.0037691954 -0.00022111246 -0.0094282637 -1974.151 0 11100 -1974.151 -1974.151 -4.5354133e-06 3.4495115e-06 1.4455326e-05 -3.1511078e-05 -1974.151 0 11200 -1974.151 -1974.151 -1.0344102e-06 -2.0046319e-06 -2.3713327e-06 1.2727341e-06 -1974.151 0 11298 -1974.151 -1974.151 -1.1611747e-07 -6.1942125e-08 -1.9298578e-07 -9.3424491e-08 -1974.151 0 Loop time of 1.23844 on 1 procs for 769 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 = -1974.15057679 -1974.15101237 -1974.15101237 Force two-norm initial, final = 1.62851 2.11432e-10 Force max component initial, final = 0.993313 1.67193e-10 Final line search alpha, max atom move = 1 1.67193e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9748 | 0.9748 | 0.9748 | 0.0 | 78.71 Neigh | 0.10163 | 0.10163 | 0.10163 | 0.0 | 8.21 Comm | 0.04676 | 0.04676 | 0.04676 | 0.0 | 3.78 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.07 Other | | 0.1142 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60298 ave 60298 max 60298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60298 Ave neighs/atom = 519.81 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 : 11298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11298 -1974.0679 -1974.0679 473.96716 -913.29644 1085.1893 1250.0086 -1974.0679 0 11300 -1974.0679 -1974.0679 -6.6778899 226.87152 -35.804394 -211.1008 -1974.0679 0 11400 -1974.0684 -1974.0684 10.423755 8.6097872 7.522004 15.139473 -1974.0684 0 11500 -1974.0684 -1974.0684 10.047994 13.80601 9.6668149 6.6711576 -1974.0684 0 11600 -1974.0684 -1974.0684 -0.65736435 -0.8653908 -2.1838873 1.0771851 -1974.0684 0 11700 -1974.0684 -1974.0684 0.37057044 0.46989613 0.63395577 0.0078594293 -1974.0684 0 11800 -1974.0684 -1974.0684 0.018587771 0.013168211 0.031621383 0.010973719 -1974.0684 0 11900 -1974.0684 -1974.0684 0.0018864864 0.002459728 0.0018039269 0.0013958044 -1974.0684 0 12000 -1974.0684 -1974.0684 2.4926784e-06 3.4694362e-06 3.2245825e-06 7.8401661e-07 -1974.0684 0 12079 -1974.0684 -1974.0684 -9.6431617e-07 1.6601958e-07 -2.1659503e-06 -8.9301782e-07 -1974.0684 0 Loop time of 1.39315 on 1 procs for 781 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 = -1974.06785166 -1974.06836006 -1974.06836006 Force two-norm initial, final = 1.67789 2.04572e-09 Force max component initial, final = 1.08298 1.87652e-09 Final line search alpha, max atom move = 1 1.87652e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1114 | 1.1114 | 1.1114 | 0.0 | 79.78 Neigh | 0.10936 | 0.10936 | 0.10936 | 0.0 | 7.85 Comm | 0.048108 | 0.048108 | 0.048108 | 0.0 | 3.45 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.07 Other | | 0.1231 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 12079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12079 -1973.9792 -1973.9792 509.05112 -889.96716 1075.2621 1341.8584 -1973.9792 0 12100 -1973.9797 -1973.9797 -66.590175 -60.574799 6.2134871 -145.40921 -1973.9797 0 12200 -1973.9797 -1973.9797 -21.777025 22.450379 -45.64744 -42.134013 -1973.9797 0 12300 -1973.9797 -1973.9797 6.7590414 -0.66658189 13.056393 7.8873134 -1973.9797 0 12400 -1973.9797 -1973.9797 0.78525682 2.7916947 -0.027481016 -0.40844319 -1973.9797 0 12500 -1973.9797 -1973.9797 1.0605861 1.3891323 0.86652355 0.9261025 -1973.9797 0 12600 -1973.9797 -1973.9797 -0.036723181 -0.10176177 0.010000254 -0.018408031 -1973.9797 0 12700 -1973.9797 -1973.9797 -0.014372108 0.017861824 -0.035631741 -0.025346408 -1973.9797 0 12800 -1973.9797 -1973.9797 -0.013724736 -0.014212569 -0.0071386217 -0.019823019 -1973.9797 0 12852 -1973.9797 -1973.9797 -8.1669964e-06 0.0001184503 0.00011494273 -0.00025789402 -1973.9797 0 Loop time of 1.28676 on 1 procs for 773 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 = -1973.97915142 -1973.97972919 -1973.97972919 Force two-norm initial, final = 1.72232 5.48663e-07 Force max component initial, final = 1.16259 2.23438e-07 Final line search alpha, max atom move = 1 2.23438e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 79.38 Neigh | 0.09239 | 0.09239 | 0.09239 | 0.0 | 7.18 Comm | 0.047632 | 0.047632 | 0.047632 | 0.0 | 3.70 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.08 Other | | 0.1242 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 83 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12852 -1973.8852 -1973.8852 539.82073 -866.06017 1063.1627 1422.3596 -1973.8852 0 12900 -1973.8859 -1973.8859 14.071311 55.884041 -35.504168 21.834059 -1973.8859 0 13000 -1973.8859 -1973.8859 4.633607 24.818323 -1.5473939 -9.370108 -1973.8859 0 13100 -1973.8859 -1973.8859 -0.22346488 -3.471955 1.821105 0.98045535 -1973.8859 0 13200 -1973.8859 -1973.8859 -1.5004309 -3.7764495 0.54148264 -1.2663259 -1973.8859 0 13300 -1973.8859 -1973.8859 -0.0019107891 0.17019649 -0.15354338 -0.022385479 -1973.8859 0 13400 -1973.8859 -1973.8859 0.029817114 0.013992185 0.036405836 0.039053319 -1973.8859 0 13500 -1973.8859 -1973.8859 -0.00057293178 -0.00029603228 0.00059281233 -0.0020155754 -1973.8859 0 13518 -1973.8859 -1973.8859 -0.00064561276 0.00019735692 -0.0023042912 0.00017009598 -1973.8859 0 Loop time of 1.11444 on 1 procs for 666 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 = -1973.88524618 -1973.88588823 -1973.88588823 Force two-norm initial, final = 1.76102 2.04519e-06 Force max component initial, final = 1.23237 1.99649e-06 Final line search alpha, max atom move = 1 1.99649e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86509 | 0.86509 | 0.86509 | 0.0 | 77.63 Neigh | 0.095365 | 0.095365 | 0.095365 | 0.0 | 8.56 Comm | 0.04037 | 0.04037 | 0.04037 | 0.0 | 3.62 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.07 Other | | 0.1126 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 13518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13518 -1973.7869 -1973.7869 603.11201 -755.54267 1067.4896 1497.3891 -1973.7869 0 13600 -1973.7876 -1973.7876 4.9400499 -18.707995 18.678195 14.849949 -1973.7876 0 13700 -1973.7876 -1973.7876 -10.820643 -18.345695 4.7938445 -18.910077 -1973.7876 0 13800 -1973.7876 -1973.7876 -1.2118303 -2.150903 -0.68967528 -0.79491256 -1973.7876 0 13900 -1973.7876 -1973.7876 -0.11712558 0.15109708 -0.53656668 0.034092857 -1973.7876 0 14000 -1973.7876 -1973.7876 0.0074383825 0.0079077501 0.008511106 0.0058962914 -1973.7876 0 14100 -1973.7876 -1973.7876 2.1992394e-06 1.6039329e-05 4.8285444e-06 -1.4270155e-05 -1973.7876 0 14200 -1973.7876 -1973.7876 1.9227593e-06 -3.1733189e-06 2.1494553e-06 6.7921414e-06 -1973.7876 0 14300 -1973.7876 -1973.7876 -4.0909251e-07 -6.9552392e-07 -6.3053109e-07 9.8777492e-08 -1973.7876 0 14336 -1973.7876 -1973.7876 2.9608587e-07 -9.7995427e-08 7.79426e-07 2.0682705e-07 -1973.7876 0 Loop time of 1.98825 on 1 procs for 818 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.78693998 -1973.78764266 -1973.78764266 Force two-norm initial, final = 1.7766 7.09969e-10 Force max component initial, final = 1.29741 6.75336e-10 Final line search alpha, max atom move = 1 6.75336e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6143 | 1.6143 | 1.6143 | 0.0 | 81.19 Neigh | 0.11619 | 0.11619 | 0.11619 | 0.0 | 5.84 Comm | 0.096063 | 0.096063 | 0.096063 | 0.0 | 4.83 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.06 Other | | 0.1603 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14336 -1973.685 -1973.685 588.6037 -817.63083 1032.8028 1550.6392 -1973.685 0 14400 -1973.6857 -1973.6857 14.135457 -38.286902 -49.643898 130.33717 -1973.6857 0 14500 -1973.6857 -1973.6857 -2.9070251 -29.234041 17.007458 3.505508 -1973.6857 0 14600 -1973.6857 -1973.6857 0.73241026 0.70717594 0.74575034 0.74430448 -1973.6857 0 14700 -1973.6857 -1973.6857 0.10926079 -0.16723648 0.1508242 0.34419464 -1973.6857 0 14800 -1973.6857 -1973.6857 -0.16366459 -0.18959957 -0.17109472 -0.13029948 -1973.6857 0 14900 -1973.6857 -1973.6857 -0.025155639 -0.014935636 0.020333163 -0.080864443 -1973.6857 0 15000 -1973.6857 -1973.6857 -0.0034063949 0.0013698305 -0.0004439569 -0.011145058 -1973.6857 0 15100 -1973.6857 -1973.6857 3.0443764e-05 0.00032348717 0.00023907275 -0.00047122863 -1973.6857 0 15200 -1973.6857 -1973.6857 1.5530627e-08 -2.247149e-08 -4.3239034e-09 7.3387273e-08 -1973.6857 0 15208 -1973.6857 -1973.6857 -3.2964623e-08 -1.6800882e-08 -6.4951603e-08 -1.7141384e-08 -1973.6857 0 Loop time of 1.4371 on 1 procs for 872 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.68496673 -1973.68571725 -1973.68571725 Force two-norm initial, final = 1.81942 6.54191e-11 Force max component initial, final = 1.3436 5.62794e-11 Final line search alpha, max atom move = 1 5.62794e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 77.50 Neigh | 0.13857 | 0.13857 | 0.13857 | 0.0 | 9.64 Comm | 0.054719 | 0.054719 | 0.054719 | 0.0 | 3.81 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.07 Other | | 0.1288 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 15208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15208 -1973.5802 -1973.5802 717.15103 -617.06439 1021.2447 1747.2728 -1973.5802 0 15300 -1973.581 -1973.581 17.107079 -0.72974819 12.38722 39.663764 -1973.581 0 15400 -1973.581 -1973.581 -10.01102 -13.849129 -10.83509 -5.3488402 -1973.581 0 15500 -1973.581 -1973.581 -0.76613912 -3.6295854 -0.32518843 1.6563565 -1973.581 0 15600 -1973.581 -1973.581 -0.10333428 -0.059734497 -0.027020468 -0.22324787 -1973.581 0 15700 -1973.581 -1973.581 0.021845872 0.0059134451 0.05292831 0.0066958614 -1973.581 0 15800 -1973.581 -1973.581 0.0044515528 0.0068552081 0.00085113654 0.0056483138 -1973.581 0 15900 -1973.581 -1973.581 7.6598422e-05 -0.00019874752 0.00017241652 0.00025612627 -1973.581 0 16000 -1973.581 -1973.581 4.9421427e-07 6.4218234e-07 2.78417e-07 5.6204347e-07 -1973.581 0 16024 -1973.581 -1973.581 -4.3521861e-08 -7.1816113e-09 -5.4768038e-08 -6.8615935e-08 -1973.581 0 Loop time of 1.33211 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.58020774 -1973.58104732 -1973.58104732 Force two-norm initial, final = 1.89221 8.00622e-11 Force max component initial, final = 1.51402 5.94557e-11 Final line search alpha, max atom move = 1 5.94557e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.048 | 1.048 | 1.048 | 0.0 | 78.67 Neigh | 0.10653 | 0.10653 | 0.10653 | 0.0 | 8.00 Comm | 0.050283 | 0.050283 | 0.050283 | 0.0 | 3.77 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.08 Other | | 0.126 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 16024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16024 -1973.4732 -1973.4732 621.186 -768.16337 995.31628 1636.4051 -1973.4732 0 16100 -1973.474 -1973.474 -62.501642 73.149503 -186.52565 -74.128781 -1973.474 0 16200 -1973.474 -1973.474 0.87284848 -0.73813325 -0.65176591 4.0084446 -1973.474 0 16300 -1973.474 -1973.474 0.45462439 0.10367105 1.0751418 0.18506035 -1973.474 0 16400 -1973.474 -1973.474 -0.22239679 -0.42086153 0.078847503 -0.32517634 -1973.474 0 16500 -1973.474 -1973.474 0.038547803 0.049351644 0.059823606 0.0064681578 -1973.474 0 16600 -1973.474 -1973.474 -0.005637724 -0.021714324 -0.0066900477 0.0114912 -1973.474 0 16700 -1973.474 -1973.474 -0.00060536714 -0.00014360113 0.0035982547 -0.005270755 -1973.474 0 16709 -1973.474 -1973.474 0.00052050853 0.00092639684 0.0012483473 -0.00061321857 -1973.474 0 Loop time of 1.1579 on 1 procs for 685 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 = -1973.47316994 -1973.47399678 -1973.47399678 Force two-norm initial, final = 1.84995 2.26866e-06 Force max component initial, final = 1.41801 1.08175e-06 Final line search alpha, max atom move = 1 1.08175e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94829 | 0.94829 | 0.94829 | 0.0 | 81.90 Neigh | 0.061312 | 0.061312 | 0.061312 | 0.0 | 5.30 Comm | 0.040434 | 0.040434 | 0.040434 | 0.0 | 3.49 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.07 Other | | 0.1068 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16709 -1973.3643 -1973.3643 632.60584 -743.09293 974.66979 1666.2406 -1973.3643 0 16800 -1973.3651 -1973.3651 -22.335258 56.156614 -108.77741 -14.384972 -1973.3651 0 16900 -1973.3651 -1973.3651 0.29739289 0.66185158 1.4542941 -1.223967 -1973.3651 0 17000 -1973.3651 -1973.3651 -0.53914859 -1.1960777 -1.1806215 0.75925344 -1973.3651 0 17100 -1973.3651 -1973.3651 -1.3678294 -2.3216301 -0.76335402 -1.018504 -1973.3651 0 17200 -1973.3651 -1973.3651 -0.02240138 -0.073230307 -0.11028521 0.11631137 -1973.3651 0 17300 -1973.3651 -1973.3651 -0.12936099 -0.13328466 -0.11177259 -0.14302573 -1973.3651 0 17400 -1973.3651 -1973.3651 -0.0069214982 0.0067637842 0.0022155673 -0.029743846 -1973.3651 0 17500 -1973.3651 -1973.3651 -0.00082367992 -0.0012284473 -0.00033383491 -0.00090875755 -1973.3651 0 17600 -1973.3651 -1973.3651 6.0066855e-06 6.201465e-06 5.5749803e-06 6.2436113e-06 -1973.3651 0 17700 -1973.3651 -1973.3651 -5.7342246e-09 -8.6816231e-07 -7.9814659e-08 9.3077429e-07 -1973.3651 0 17760 -1973.3651 -1973.3651 6.3110751e-09 1.8411407e-08 -2.0851016e-08 2.1372834e-08 -1973.3651 0 Loop time of 1.69856 on 1 procs for 1051 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 = -1973.36427743 -1973.3651303 -1973.3651303 Force two-norm initial, final = 1.85615 4.49134e-11 Force max component initial, final = 1.44391 1.85209e-11 Final line search alpha, max atom move = 1 1.85209e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 79.68 Neigh | 0.10477 | 0.10477 | 0.10477 | 0.0 | 6.17 Comm | 0.062519 | 0.062519 | 0.062519 | 0.0 | 3.68 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.08 Other | | 0.1762 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60362 ave 60362 max 60362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60362 Ave neighs/atom = 520.362 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 : 17760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17760 -1973.2542 -1973.2542 714.19107 -644.49105 1055.3822 1731.6821 -1973.2542 0 17800 -1973.2551 -1973.2551 -87.704604 -77.834737 -137.4983 -47.780773 -1973.2551 0 17900 -1973.2551 -1973.2551 -0.91215534 -2.4336845 -0.052080161 -0.25070142 -1973.2551 0 18000 -1973.2551 -1973.2551 -2.8040095 -5.671277 -0.67504829 -2.0657031 -1973.2551 0 18100 -1973.2551 -1973.2551 -0.030812126 -0.15062203 -0.25277655 0.3109622 -1973.2551 0 18200 -1973.2551 -1973.2551 -0.056722787 -0.082444019 -0.078927704 -0.0087966385 -1973.2551 0 18300 -1973.2551 -1973.2551 -0.0012260611 0.015056443 0.011531617 -0.030266243 -1973.2551 0 18400 -1973.2551 -1973.2551 0.020670588 0.012984304 0.03042786 0.0185996 -1973.2551 0 18500 -1973.2551 -1973.2551 -3.5119708e-05 4.2774613e-05 0.0011781003 -0.0013262341 -1973.2551 0 18587 -1973.2551 -1973.2551 1.107039e-06 -5.3249826e-06 6.4186469e-06 2.2274527e-06 -1973.2551 0 Loop time of 1.39936 on 1 procs for 827 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 = -1973.25423935 -1973.25513338 -1973.25513338 Force two-norm initial, final = 1.90823 8.53649e-09 Force max component initial, final = 1.50068 5.56249e-09 Final line search alpha, max atom move = 1 5.56249e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1245 | 1.1245 | 1.1245 | 0.0 | 80.36 Neigh | 0.084598 | 0.084598 | 0.084598 | 0.0 | 6.05 Comm | 0.052196 | 0.052196 | 0.052196 | 0.0 | 3.73 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.07 Other | | 0.1368 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60330 ave 60330 max 60330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60330 Ave neighs/atom = 520.086 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 : 18587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18587 -1973.1436 -1973.1436 645.13491 -693.05186 928.74484 1699.7117 -1973.1436 0 18600 -1973.1444 -1973.1444 49.549814 102.07554 12.915347 33.658559 -1973.1444 0 18700 -1973.1445 -1973.1445 -127.24466 -75.028446 -95.80279 -210.90276 -1973.1445 0 18800 -1973.1446 -1973.1446 -0.60265529 -3.309583 0.24143462 1.2601825 -1973.1446 0 18900 -1973.1446 -1973.1446 0.026656638 0.0471239 0.020365608 0.012480405 -1973.1446 0 19000 -1973.1446 -1973.1446 -0.0010553849 0.0066843872 -0.010555835 0.00070529354 -1973.1446 0 19100 -1973.1446 -1973.1446 -2.6755902e-06 3.5190748e-06 -1.0235208e-05 -1.3106378e-06 -1973.1446 0 19200 -1973.1446 -1973.1446 2.2559449e-07 4.565795e-07 8.5278004e-08 1.3492598e-07 -1973.1446 0 19300 -1973.1446 -1973.1446 2.3713821e-08 2.8816156e-08 2.9492935e-08 1.2832371e-08 -1973.1446 0 19304 -1973.1446 -1973.1446 8.8550688e-09 2.961207e-08 1.8308307e-08 -2.1355171e-08 -1973.1446 0 Loop time of 1.24508 on 1 procs for 717 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 = -1973.14363868 -1973.14455237 -1973.14455237 Force two-norm initial, final = 1.84909 4.08262e-11 Force max component initial, final = 1.47303 2.56646e-11 Final line search alpha, max atom move = 1 2.56646e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94741 | 0.94741 | 0.94741 | 0.0 | 76.09 Neigh | 0.14171 | 0.14171 | 0.14171 | 0.0 | 11.38 Comm | 0.046763 | 0.046763 | 0.046763 | 0.0 | 3.76 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.07 Other | | 0.1081 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 19304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19304 -1973.0331 -1973.0331 646.35669 -667.88052 903.61124 1703.3393 -1973.0331 0 19400 -1973.034 -1973.034 12.722809 18.12605 2.9728262 17.069552 -1973.034 0 19500 -1973.034 -1973.034 -6.4051471 -13.275277 8.8823608 -14.822525 -1973.034 0 19600 -1973.034 -1973.034 -0.20485381 0.29919854 -0.40984929 -0.50391068 -1973.034 0 19700 -1973.034 -1973.034 -0.020402677 0.049441199 -0.07565031 -0.03499892 -1973.034 0 19800 -1973.034 -1973.034 0.0062527092 0.0058102115 0.0051046145 0.0078433017 -1973.034 0 19900 -1973.034 -1973.034 -0.0005037395 0.00047453136 -0.0016350817 -0.00035066813 -1973.034 0 20000 -1973.034 -1973.034 9.0250183e-06 4.3064898e-05 3.8427496e-05 -5.4417339e-05 -1973.034 0 20100 -1973.034 -1973.034 -1.6377497e-07 5.9725509e-07 -8.6682191e-07 -2.2175811e-07 -1973.034 0 20123 -1973.034 -1973.034 1.063562e-07 -3.2973836e-07 -2.1435459e-08 6.7024243e-07 -1973.034 0 Loop time of 1.62357 on 1 procs for 819 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 = -1973.03313241 -1973.03401381 -1973.03401381 Force two-norm initial, final = 1.8355 6.93913e-10 Force max component initial, final = 1.47623 5.80874e-10 Final line search alpha, max atom move = 1 5.80874e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2921 | 1.2921 | 1.2921 | 0.0 | 79.59 Neigh | 0.1292 | 0.1292 | 0.1292 | 0.0 | 7.96 Comm | 0.04953 | 0.04953 | 0.04953 | 0.0 | 3.05 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.06 Other | | 0.1516 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 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 : 20123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20123 -1972.9229 -1972.9229 792.90605 -563.40558 886.90937 2055.2144 -1972.9229 0 20200 -1972.9239 -1972.9239 -16.550796 -11.20884 -20.366952 -18.076596 -1972.9239 0 20300 -1972.9239 -1972.9239 1.0713693 0.41596253 2.046326 0.75181935 -1972.9239 0 20400 -1972.9239 -1972.9239 0.23311065 0.50677892 -0.38947771 0.58203074 -1972.9239 0 20500 -1972.9239 -1972.9239 -0.013977221 -0.045201917 -0.33735032 0.34062057 -1972.9239 0 20600 -1972.9239 -1972.9239 4.3383356e-05 0.0061630207 -0.0014880537 -0.004544817 -1972.9239 0 20700 -1972.9239 -1972.9239 -0.00066756755 -0.00047498967 -0.0008169942 -0.00071071878 -1972.9239 0 20800 -1972.9239 -1972.9239 -1.5448843e-06 -7.7155995e-07 -1.9286208e-05 1.5423115e-05 -1972.9239 0 20900 -1972.9239 -1972.9239 -6.6974096e-08 -1.0697122e-07 2.0705688e-07 -3.0100796e-07 -1972.9239 0 20969 -1972.9239 -1972.9239 4.5970906e-09 -5.2334896e-10 1.7630608e-08 -3.3159877e-09 -1972.9239 0 Loop time of 1.65183 on 1 procs for 846 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 = -1972.9229108 -1972.92388712 -1972.92388712 Force two-norm initial, final = 2.06132 3.19591e-11 Force max component initial, final = 1.78126 1.5281e-11 Final line search alpha, max atom move = 1 1.5281e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2589 | 1.2589 | 1.2589 | 0.0 | 76.21 Neigh | 0.14215 | 0.14215 | 0.14215 | 0.0 | 8.61 Comm | 0.065221 | 0.065221 | 0.065221 | 0.0 | 3.95 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.07 Other | | 0.1842 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20969 -1972.8138 -1972.8138 641.29962 -618.0277 852.14372 1689.7828 -1972.8138 0 21000 -1972.8146 -1972.8146 -216.96291 -31.731115 -84.770368 -534.38724 -1972.8146 0 21100 -1972.8147 -1972.8147 -1.0463635 -4.4502361 19.662782 -18.351637 -1972.8147 0 21200 -1972.8147 -1972.8147 -1.6020669 0.324124 -3.6001146 -1.5302101 -1972.8147 0 21300 -1972.8147 -1972.8147 -0.083343576 -0.65603061 1.0195626 -0.6135627 -1972.8147 0 21400 -1972.8147 -1972.8147 0.50751281 -0.10323389 0.92895847 0.69681384 -1972.8147 0 21500 -1972.8147 -1972.8147 -0.00067655018 0.0033533482 -0.0062694698 0.00088647102 -1972.8147 0 21600 -1972.8147 -1972.8147 -9.855748e-06 6.1789203e-05 -4.573656e-05 -4.5619887e-05 -1972.8147 0 21700 -1972.8147 -1972.8147 -2.5770578e-05 -2.3852504e-05 -2.5828608e-05 -2.7630622e-05 -1972.8147 0 21756 -1972.8147 -1972.8147 -7.8860625e-07 -5.2679556e-07 -1.1131339e-06 -7.2588932e-07 -1972.8147 0 Loop time of 1.4337 on 1 procs for 787 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 = -1972.81378904 -1972.81465265 -1972.81465265 Force two-norm initial, final = 1.7929 1.26558e-09 Force max component initial, final = 1.4646 9.64818e-10 Final line search alpha, max atom move = 1 9.64818e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 78.89 Neigh | 0.11351 | 0.11351 | 0.11351 | 0.0 | 7.92 Comm | 0.061568 | 0.061568 | 0.061568 | 0.0 | 4.29 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Other | | 0.1263 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60282 ave 60282 max 60282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60282 Ave neighs/atom = 519.672 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21756 -1972.7057 -1972.7057 635.67738 -593.79914 825.76738 1675.0639 -1972.7057 0 21800 -1972.7065 -1972.7065 -174.59197 -142.10689 -145.12732 -236.54168 -1972.7065 0 21900 -1972.7065 -1972.7065 -11.604584 -40.194523 -5.0071937 10.387964 -1972.7065 0 22000 -1972.7065 -1972.7065 -1.4420682 -1.4462133 -2.494778 -0.38521319 -1972.7065 0 22100 -1972.7065 -1972.7065 -0.016209595 0.038595386 0.19698361 -0.28420778 -1972.7065 0 22162 -1972.7065 -1972.7065 0.037885678 -0.092554433 0.28037696 -0.07416549 -1972.7065 0 Loop time of 0.840332 on 1 procs for 406 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 = -1972.70566282 -1972.70650894 -1972.70650894 Force two-norm initial, final = 1.76566 0.000288102 Force max component initial, final = 1.4519 0.000243028 Final line search alpha, max atom move = 1 0.000243028 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59369 | 0.59369 | 0.59369 | 0.0 | 70.65 Neigh | 0.13548 | 0.13548 | 0.13548 | 0.0 | 16.12 Comm | 0.031511 | 0.031511 | 0.031511 | 0.0 | 3.75 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.06 Other | | 0.07901 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 22162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22162 -1972.599 -1972.599 627.8967 -569.89931 799.07753 1654.5119 -1972.599 0 22200 -1972.5998 -1972.5998 -126.02984 -169.65671 -363.81061 155.3778 -1972.5998 0 22300 -1972.5998 -1972.5998 -18.861675 -11.793696 7.8213021 -52.612631 -1972.5998 0 22400 -1972.5998 -1972.5998 0.80640862 2.7253697 -1.7588203 1.4526765 -1972.5998 0 22500 -1972.5998 -1972.5998 -0.10958567 -0.13739929 -0.041122209 -0.15023552 -1972.5998 0 22527 -1972.5998 -1972.5998 0.0026496965 0.011830475 0.0074700105 -0.011351396 -1972.5998 0 Loop time of 0.882066 on 1 procs for 365 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 = -1972.59899994 -1972.59982305 -1972.59982305 Force two-norm initial, final = 1.73398 3.25635e-05 Force max component initial, final = 1.43414 1.02553e-05 Final line search alpha, max atom move = 1 1.02553e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65037 | 0.65037 | 0.65037 | 0.0 | 73.73 Neigh | 0.11542 | 0.11542 | 0.11542 | 0.0 | 13.09 Comm | 0.026614 | 0.026614 | 0.026614 | 0.0 | 3.02 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.05 Other | | 0.08909 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 22527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22527 -1972.4941 -1972.4941 618.01731 -546.05658 771.33013 1628.7784 -1972.4941 0 22600 -1972.4949 -1972.4949 -0.59283026 17.131163 -9.3151868 -9.5944667 -1972.4949 0 22700 -1972.4949 -1972.4949 0.023789018 1.1691994 -0.44251416 -0.65531819 -1972.4949 0 22800 -1972.4949 -1972.4949 0.80798076 -1.938687 4.2854435 0.077185864 -1972.4949 0 22900 -1972.4949 -1972.4949 0.049048132 0.40723608 0.5313362 -0.79142789 -1972.4949 0 23000 -1972.4949 -1972.4949 -0.0079485281 0.027336822 0.045705224 -0.09688763 -1972.4949 0 23100 -1972.4949 -1972.4949 -0.013585855 0.11308443 0.050706908 -0.2045489 -1972.4949 0 23137 -1972.4949 -1972.4949 -0.035097177 0.0062103967 -0.040441493 -0.071060434 -1972.4949 0 Loop time of 1.02478 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.4941362 -1972.49493211 -1972.49493211 Force two-norm initial, final = 1.69801 7.80171e-05 Force max component initial, final = 1.41188 6.15971e-05 Final line search alpha, max atom move = 1 6.15971e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78358 | 0.78358 | 0.78358 | 0.0 | 76.46 Neigh | 0.10653 | 0.10653 | 0.10653 | 0.0 | 10.40 Comm | 0.038638 | 0.038638 | 0.038638 | 0.0 | 3.77 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.08 Other | | 0.0951 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 23137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23137 -1972.3914 -1972.3914 606.26457 -522.58316 743.37368 1598.0032 -1972.3914 0 23200 -1972.3921 -1972.3921 95.109827 111.15638 26.888469 147.28463 -1972.3921 0 23300 -1972.3921 -1972.3921 -5.0537897 6.4126605 -20.424967 -1.1490623 -1972.3921 0 23400 -1972.3921 -1972.3921 0.4803717 4.1671936 -3.6664981 0.94041955 -1972.3921 0 23500 -1972.3921 -1972.3921 -0.44002105 0.093995868 -0.089900685 -1.3241583 -1972.3921 0 23600 -1972.3921 -1972.3921 -0.09442403 -0.11523367 -0.084413014 -0.083625409 -1972.3921 0 23700 -1972.3921 -1972.3921 -0.007058431 -0.013863503 -0.0066597545 -0.0006520355 -1972.3921 0 23800 -1972.3921 -1972.3921 -0.00023737818 -0.00054815428 -0.00057129675 0.00040731649 -1972.3921 0 23900 -1972.3921 -1972.3921 5.2119567e-05 6.4286464e-05 3.7665465e-05 5.4406772e-05 -1972.3921 0 24000 -1972.3921 -1972.3921 1.3767356e-07 1.9924084e-07 9.6450572e-09 2.0413477e-07 -1972.3921 0 24011 -1972.3921 -1972.3921 -5.0718595e-07 -7.4340987e-07 -2.6627784e-07 -5.1187014e-07 -1972.3921 0 Loop time of 1.60229 on 1 procs for 874 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 = -1972.39138061 -1972.39214501 -1972.39214501 Force two-norm initial, final = 1.65816 8.25271e-10 Force max component initial, final = 1.38525 6.4447e-10 Final line search alpha, max atom move = 1 6.4447e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 77.13 Neigh | 0.1557 | 0.1557 | 0.1557 | 0.0 | 9.72 Comm | 0.051765 | 0.051765 | 0.051765 | 0.0 | 3.23 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.07 Other | | 0.1577 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 24011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24011 -1972.2911 -1972.2911 666.31633 -471.51255 862.88311 1607.5784 -1972.2911 0 24100 -1972.2919 -1972.2919 -83.384856 -86.555385 -75.408988 -88.190197 -1972.2919 0 24200 -1972.2919 -1972.2919 10.727524 5.9891594 14.709713 11.4837 -1972.2919 0 24300 -1972.2919 -1972.2919 0.56640513 0.27698847 0.12718549 1.2950414 -1972.2919 0 24400 -1972.2919 -1972.2919 0.4022407 0.10783614 0.58206133 0.51682463 -1972.2919 0 24500 -1972.2919 -1972.2919 -0.0029112985 -0.0028582693 -0.0035302166 -0.0023454096 -1972.2919 0 24600 -1972.2919 -1972.2919 3.510159e-05 0.00028736329 -9.1033153e-07 -0.00018114819 -1972.2919 0 24700 -1972.2919 -1972.2919 -1.7563506e-06 5.3383565e-06 -5.8877691e-05 4.8270283e-05 -1972.2919 0 24800 -1972.2919 -1972.2919 7.6561565e-07 5.0330643e-07 1.2110259e-06 5.8251457e-07 -1972.2919 0 24820 -1972.2919 -1972.2919 2.7822886e-08 -6.1793536e-08 3.7837554e-08 1.0742464e-07 -1972.2919 0 Loop time of 1.41326 on 1 procs for 809 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 = -1972.29110914 -1972.29186142 -1972.29186142 Force two-norm initial, final = 1.69475 1.96449e-10 Force max component initial, final = 1.3936 9.31255e-11 Final line search alpha, max atom move = 1 9.31255e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 77.35 Neigh | 0.12319 | 0.12319 | 0.12319 | 0.0 | 8.72 Comm | 0.04974 | 0.04974 | 0.04974 | 0.0 | 3.52 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.07 Other | | 0.146 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 24820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24820 -1972.1935 -1972.1935 577.48584 -476.21227 685.75739 1522.9124 -1972.1935 0 24900 -1972.1942 -1972.1942 -4.2299611 -13.112729 2.3172512 -1.8944056 -1972.1942 0 25000 -1972.1942 -1972.1942 -0.63699637 1.6954926 -2.5208419 -1.0856398 -1972.1942 0 25100 -1972.1942 -1972.1942 -3.1657509 -6.9240255 -1.6522542 -0.92097308 -1972.1942 0 25200 -1972.1942 -1972.1942 1.9405941 2.1298325 2.6655673 1.0263825 -1972.1942 0 25300 -1972.1942 -1972.1942 -0.0081723404 0.0008085965 -0.010361477 -0.01496414 -1972.1942 0 25340 -1972.1942 -1972.1942 0.00080734961 0.0026414626 0.00066855729 -0.00088797107 -1972.1942 0 Loop time of 1.10541 on 1 procs for 520 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.19354104 -1972.19423257 -1972.19423257 Force two-norm initial, final = 1.56748 6.1554e-06 Force max component initial, final = 1.32025 2.29007e-06 Final line search alpha, max atom move = 1 2.29007e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81299 | 0.81299 | 0.81299 | 0.0 | 73.55 Neigh | 0.13801 | 0.13801 | 0.13801 | 0.0 | 12.48 Comm | 0.043842 | 0.043842 | 0.043842 | 0.0 | 3.97 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.06 Other | | 0.1098 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60234 ave 60234 max 60234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60234 Ave neighs/atom = 519.259 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 : 25340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25340 -1972.0988 -1972.0988 561.03487 -453.54061 656.94662 1479.6986 -1972.0988 0 25400 -1972.0995 -1972.0995 -17.924749 -66.588406 26.15864 -13.344481 -1972.0995 0 25500 -1972.0995 -1972.0995 -1.4286175 -18.001418 2.1532758 11.562289 -1972.0995 0 25600 -1972.0995 -1972.0995 0.70656307 2.9187528 2.6305936 -3.4296572 -1972.0995 0 25700 -1972.0995 -1972.0995 -0.27773416 -0.47019798 -0.03514017 -0.32786434 -1972.0995 0 25800 -1972.0995 -1972.0995 7.0160307e-05 0.00077923618 0.00038253261 -0.00095128787 -1972.0995 0 25900 -1972.0995 -1972.0995 7.2719399e-07 -8.9390645e-07 6.2192009e-07 2.4535683e-06 -1972.0995 0 25992 -1972.0995 -1972.0995 5.5657929e-08 -1.3519654e-07 1.1284835e-07 1.8932198e-07 -1972.0995 0 Loop time of 1.33942 on 1 procs for 652 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 = -1972.09882919 -1972.09948086 -1972.09948086 Force two-norm initial, final = 1.5178 2.38919e-10 Force max component initial, final = 1.28283 1.64133e-10 Final line search alpha, max atom move = 1 1.64133e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 77.80 Neigh | 0.13203 | 0.13203 | 0.13203 | 0.0 | 9.86 Comm | 0.044605 | 0.044605 | 0.044605 | 0.0 | 3.33 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.1198 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60202 ave 60202 max 60202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60202 Ave neighs/atom = 518.983 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 : 25992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25992 -1972.0073 -1972.0073 653.61397 -404.86484 782.17588 1583.5309 -1972.0073 0 26000 -1972.0077 -1972.0077 -131.91075 -53.946145 -239.71532 -102.07078 -1972.0077 0 26100 -1972.0079 -1972.0079 -9.3417856 -31.564316 -0.7764465 4.3154053 -1972.0079 0 26200 -1972.0079 -1972.0079 0.6581746 3.7348956 -2.833234 1.0728623 -1972.0079 0 26300 -1972.0079 -1972.0079 0.32233768 1.0663901 0.78568808 -0.88506515 -1972.0079 0 26400 -1972.0079 -1972.0079 0.020165978 0.021425544 0.028275417 0.010796973 -1972.0079 0 26500 -1972.0079 -1972.0079 -0.00029083021 0.00034859378 -0.00069224863 -0.00052883577 -1972.0079 0 26600 -1972.0079 -1972.0079 -4.0271059e-07 -4.4973774e-06 -1.8524195e-07 3.4744876e-06 -1972.0079 0 26635 -1972.0079 -1972.0079 1.551794e-06 2.3886948e-06 1.0293643e-06 1.2373228e-06 -1972.0079 0 Loop time of 1.28519 on 1 procs for 643 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 = -1972.00726958 -1972.00792692 -1972.00792692 Force two-norm initial, final = 1.62468 2.50116e-09 Force max component initial, final = 1.3729 2.07107e-09 Final line search alpha, max atom move = 1 2.07107e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 78.97 Neigh | 0.081338 | 0.081338 | 0.081338 | 0.0 | 6.33 Comm | 0.05174 | 0.05174 | 0.05174 | 0.0 | 4.03 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.06 Other | | 0.1362 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60202 ave 60202 max 60202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60202 Ave neighs/atom = 518.983 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26635 -1971.9192 -1971.9192 523.75129 -408.59669 597.92025 1381.9303 -1971.9192 0 26700 -1971.9197 -1971.9197 -5.4766095 -48.915761 -23.70247 56.188402 -1971.9197 0 26800 -1971.9197 -1971.9197 -6.2601707 -10.290697 1.8479645 -10.337779 -1971.9197 0 26900 -1971.9197 -1971.9197 0.46734684 0.56528642 0.32668941 0.5100647 -1971.9197 0 27000 -1971.9197 -1971.9197 0.0042495502 0.00078475495 0.051535969 -0.039572073 -1971.9197 0 27100 -1971.9197 -1971.9197 -0.020649975 -0.017174679 -0.043980702 -0.0007945432 -1971.9197 0 27200 -1971.9197 -1971.9197 -0.00088315561 -0.0021233852 0.0025070311 -0.0030331127 -1971.9197 0 27300 -1971.9197 -1971.9197 -0.00020908324 -8.112391e-05 -5.8735557e-05 -0.00048739025 -1971.9197 0 27400 -1971.9197 -1971.9197 -0.00031345767 -0.00047385237 -0.00014909961 -0.00031742103 -1971.9197 0 27500 -1971.9197 -1971.9197 -2.6250271e-08 -6.1617826e-08 -4.7209246e-08 3.007626e-08 -1971.9197 0 27566 -1971.9197 -1971.9197 2.4247182e-08 1.3709144e-08 2.0153525e-08 3.8878876e-08 -1971.9197 0 Loop time of 1.56382 on 1 procs for 931 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 = -1971.91915136 -1971.91971849 -1971.91971849 Force two-norm initial, final = 1.40909 5.46949e-11 Force max component initial, final = 1.19816 3.37084e-11 Final line search alpha, max atom move = 1 3.37084e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 78.14 Neigh | 0.11728 | 0.11728 | 0.11728 | 0.0 | 7.50 Comm | 0.057013 | 0.057013 | 0.057013 | 0.0 | 3.65 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.07 Other | | 0.1662 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60202 ave 60202 max 60202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60202 Ave neighs/atom = 518.983 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27566 -1971.8344 -1971.8344 503.68937 -386.72122 568.65368 1329.1356 -1971.8344 0 27600 -1971.8349 -1971.8349 12.152668 50.055738 -19.139605 5.541871 -1971.8349 0 27700 -1971.835 -1971.835 2.4963231 4.6923178 0.43444902 2.3622025 -1971.835 0 27800 -1971.835 -1971.835 0.1509525 -0.87753467 1.8530449 -0.52265274 -1971.835 0 27900 -1971.835 -1971.835 -0.019897991 -0.16950706 0.1022319 0.0075811778 -1971.835 0 28000 -1971.835 -1971.835 -0.0063226277 -0.006447348 -0.0057190768 -0.0068014584 -1971.835 0 28100 -1971.835 -1971.835 2.0849085e-05 4.6262094e-06 3.7575462e-06 5.4163499e-05 -1971.835 0 28153 -1971.835 -1971.835 9.5371861e-08 4.5020424e-08 9.1681632e-08 1.4941353e-07 -1971.835 0 Loop time of 0.987745 on 1 procs for 587 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 = -1971.83444145 -1971.83496537 -1971.83496537 Force two-norm initial, final = 1.35181 2.26828e-10 Force max component initial, final = 1.15242 1.29547e-10 Final line search alpha, max atom move = 1 1.29547e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75675 | 0.75675 | 0.75675 | 0.0 | 76.61 Neigh | 0.085942 | 0.085942 | 0.085942 | 0.0 | 8.70 Comm | 0.052006 | 0.052006 | 0.052006 | 0.0 | 5.27 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.07 Other | | 0.09219 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 Neighbor list builds = 84 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 : 28153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28153 -1971.7533 -1971.7533 482.63208 -365.09272 539.30166 1273.6873 -1971.7533 0 28200 -1971.7538 -1971.7538 -56.213467 -18.269458 -25.754289 -124.61665 -1971.7538 0 28300 -1971.7538 -1971.7538 7.5271711 -8.1299744 20.806367 9.9051209 -1971.7538 0 28400 -1971.7538 -1971.7538 -0.18443788 0.00018079241 -0.22198223 -0.33151221 -1971.7538 0 28500 -1971.7538 -1971.7538 0.011895222 -0.024031507 0.0075395155 0.052177657 -1971.7538 0 28561 -1971.7538 -1971.7538 -0.0018636152 -0.0011085722 0.02025041 -0.024732684 -1971.7538 0 Loop time of 0.723589 on 1 procs for 408 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 = -1971.75334437 -1971.75382491 -1971.75382491 Force two-norm initial, final = 1.29242 2.7803e-05 Force max component initial, final = 1.10437 2.14448e-05 Final line search alpha, max atom move = 1 2.14448e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52804 | 0.52804 | 0.52804 | 0.0 | 72.98 Neigh | 0.10294 | 0.10294 | 0.10294 | 0.0 | 14.23 Comm | 0.027278 | 0.027278 | 0.027278 | 0.0 | 3.77 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.07 Other | | 0.06469 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60218 ave 60218 max 60218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60218 Ave neighs/atom = 519.121 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 : 28561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28561 -1971.676 -1971.676 460.67068 -343.70354 509.91237 1215.8032 -1971.676 0 28600 -1971.6764 -1971.6764 34.502576 63.707973 -129.25207 169.05182 -1971.6764 0 28700 -1971.6764 -1971.6764 1.1995491 11.048301 0.17874438 -7.6283982 -1971.6764 0 28800 -1971.6764 -1971.6764 -2.4338232 1.070644 -3.1921052 -5.1800084 -1971.6764 0 28900 -1971.6764 -1971.6764 -0.03423686 -0.12250927 -0.13148501 0.15128369 -1971.6764 0 29000 -1971.6764 -1971.6764 0.011057648 0.073281256 -0.0024973797 -0.037610931 -1971.6764 0 29100 -1971.6764 -1971.6764 0.00029638333 0.0021557873 -0.00043841803 -0.00082821929 -1971.6764 0 29200 -1971.6764 -1971.6764 2.7963409e-05 0.00012752285 5.4749294e-06 -4.9107551e-05 -1971.6764 0 29300 -1971.6764 -1971.6764 0.00019938271 0.00018599335 0.00022366849 0.00018848629 -1971.6764 0 29344 -1971.6764 -1971.6764 1.7361961e-07 1.3622902e-07 1.7943744e-07 2.0519236e-07 -1971.6764 0 Loop time of 1.41359 on 1 procs for 783 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 = -1971.67600141 -1971.67643882 -1971.67643882 Force two-norm initial, final = 1.23111 3.87046e-10 Force max component initial, final = 1.05421 1.7792e-10 Final line search alpha, max atom move = 1 1.7792e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 78.45 Neigh | 0.094696 | 0.094696 | 0.094696 | 0.0 | 6.70 Comm | 0.045669 | 0.045669 | 0.045669 | 0.0 | 3.23 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.06 Other | | 0.1631 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29344 -1971.6025 -1971.6025 437.89702 -322.54061 480.44882 1155.7828 -1971.6025 0 29400 -1971.6029 -1971.6029 7.6708577 13.058808 -2.4822918 12.436057 -1971.6029 0 29500 -1971.6029 -1971.6029 0.62098568 -0.5102577 6.4471802 -4.0739655 -1971.6029 0 29600 -1971.6029 -1971.6029 0.1512305 0.81047363 -2.5726244 2.2158423 -1971.6029 0 29700 -1971.6029 -1971.6029 0.030819333 -0.48611651 -0.38457612 0.96315063 -1971.6029 0 29705 -1971.6029 -1971.6029 0.092476305 0.16230691 0.11457199 0.00055001643 -1971.6029 0 Loop time of 0.787717 on 1 procs for 361 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 = -1971.60253957 -1971.60293447 -1971.60293447 Force two-norm initial, final = 1.16809 0.00018861 Force max component initial, final = 1.0022 0.000140744 Final line search alpha, max atom move = 1 0.000140744 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61173 | 0.61173 | 0.61173 | 0.0 | 77.66 Neigh | 0.076521 | 0.076521 | 0.076521 | 0.0 | 9.71 Comm | 0.025588 | 0.025588 | 0.025588 | 0.0 | 3.25 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.06 Other | | 0.07327 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 29705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29705 -1971.5331 -1971.5331 414.47793 -301.43462 451.1065 1093.7619 -1971.5331 0 29800 -1971.5334 -1971.5334 2.0519911 6.0951941 -6.4631949 6.5239741 -1971.5334 0 29900 -1971.5334 -1971.5334 -2.041648 -5.4025156 -3.7951684 3.0727399 -1971.5334 0 30000 -1971.5334 -1971.5334 0.27796824 0.58965429 -0.072137293 0.31638772 -1971.5334 0 30052 -1971.5334 -1971.5334 0.0039878628 0.00068057074 0.0097564574 0.0015265603 -1971.5334 0 Loop time of 0.604262 on 1 procs for 347 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 = -1971.53307266 -1971.53342605 -1971.53342605 Force two-norm initial, final = 1.1035 1.28643e-05 Force max component initial, final = 0.948442 8.46036e-06 Final line search alpha, max atom move = 1 8.46036e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43406 | 0.43406 | 0.43406 | 0.0 | 71.83 Neigh | 0.093745 | 0.093745 | 0.093745 | 0.0 | 15.51 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 3.88 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.06 Other | | 0.05256 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 30052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30052 -1971.4677 -1971.4677 390.21549 -280.85947 421.54751 1029.9584 -1971.4677 0 30100 -1971.468 -1971.468 -139.79322 -124.97076 -123.13615 -171.27275 -1971.468 0 30200 -1971.468 -1971.468 -5.6946152 -12.029546 -13.832932 8.7786325 -1971.468 0 30300 -1971.468 -1971.468 -0.97687038 -1.2888153 -0.4371621 -1.2046337 -1971.468 0 30400 -1971.468 -1971.468 -0.074537298 -0.8538461 0.14338205 0.48685216 -1971.468 0 30500 -1971.468 -1971.468 -0.04336019 -0.18634335 0.085024217 -0.028761441 -1971.468 0 30600 -1971.468 -1971.468 -0.010475212 -0.0068295985 -0.0017858017 -0.022810235 -1971.468 0 30601 -1971.468 -1971.468 0.010734165 0.0073702378 0.010833222 0.013999035 -1971.468 0 Loop time of 1.10096 on 1 procs for 549 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 = -1971.46770258 -1971.46801571 -1971.46801571 Force two-norm initial, final = 1.0375 2.38602e-05 Force max component initial, final = 0.893138 1.21393e-05 Final line search alpha, max atom move = 1 1.21393e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84897 | 0.84897 | 0.84897 | 0.0 | 77.11 Neigh | 0.11339 | 0.11339 | 0.11339 | 0.0 | 10.30 Comm | 0.035128 | 0.035128 | 0.035128 | 0.0 | 3.19 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.1026 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30601 -1971.4065 -1971.4065 365.45453 -260.31166 392.11102 964.56423 -1971.4065 0 30700 -1971.4068 -1971.4068 6.5729997 2.2593692 8.3904762 9.0691537 -1971.4068 0 30800 -1971.4068 -1971.4068 0.24638116 2.0139455 -1.7647781 0.48997608 -1971.4068 0 30900 -1971.4068 -1971.4068 0.012533419 0.14228513 -0.0057675349 -0.098917338 -1971.4068 0 31000 -1971.4068 -1971.4068 0.045034277 0.43543958 -0.16033976 -0.13999699 -1971.4068 0 31066 -1971.4068 -1971.4068 -0.019728882 0.067853347 0.065005712 -0.19204571 -1971.4068 0 Loop time of 0.927728 on 1 procs for 465 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 = -1971.40652011 -1971.40679458 -1971.40679458 Force two-norm initial, final = 0.970241 0.000196422 Force max component initial, final = 0.83645 0.000166537 Final line search alpha, max atom move = 1 0.000166537 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72685 | 0.72685 | 0.72685 | 0.0 | 78.35 Neigh | 0.094061 | 0.094061 | 0.094061 | 0.0 | 10.14 Comm | 0.030905 | 0.030905 | 0.030905 | 0.0 | 3.33 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.07 Other | | 0.07515 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 89 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 : 31066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31066 -1971.3496 -1971.3496 303.243 -342.60496 360.69054 891.64343 -1971.3496 0 31100 -1971.3499 -1971.3499 -7.8471646 11.687416 -4.9411942 -30.287716 -1971.3499 0 31200 -1971.3499 -1971.3499 -12.668539 -12.809294 -21.611458 -3.5848656 -1971.3499 0 31258 -1971.3499 -1971.3499 0.070925784 0.035335706 0.05005432 0.12738733 -1971.3499 0 Loop time of 0.397181 on 1 procs for 192 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 = -1971.34963254 -1971.34986782 -1971.34986782 Force two-norm initial, final = 0.920969 0.000305464 Force max component initial, final = 0.773231 0.000110469 Final line search alpha, max atom move = 1 0.000110469 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28671 | 0.28671 | 0.28671 | 0.0 | 72.19 Neigh | 0.067011 | 0.067011 | 0.067011 | 0.0 | 16.87 Comm | 0.014194 | 0.014194 | 0.014194 | 0.0 | 3.57 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.06 Other | | 0.02898 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31258 -1971.2972 -1971.2972 314.12201 -220.67381 333.36136 829.67847 -1971.2972 0 31300 -1971.2974 -1971.2974 -14.144845 -68.48346 114.85067 -88.801741 -1971.2974 0 31400 -1971.2974 -1971.2974 -0.74363553 2.4642092 -0.812852 -3.8822638 -1971.2974 0 31500 -1971.2974 -1971.2974 -0.025225125 -1.1330991 2.1992096 -1.1417859 -1971.2974 0 31600 -1971.2974 -1971.2974 -0.37867404 -0.45379135 0.052575549 -0.73480631 -1971.2974 0 31700 -1971.2974 -1971.2974 0.70258817 0.58933495 0.89738101 0.62104856 -1971.2974 0 31800 -1971.2974 -1971.2974 0.028407585 -0.22422935 -0.23996896 0.54942107 -1971.2974 0 31900 -1971.2974 -1971.2974 0.015839082 -0.003977773 0.011779067 0.039715953 -1971.2974 0 32000 -1971.2974 -1971.2974 0.0057390802 0.0085816274 0.0040280235 0.0046075899 -1971.2974 0 32100 -1971.2974 -1971.2974 -0.0012385678 -0.0012618038 0.00067271993 -0.0031266195 -1971.2974 0 32200 -1971.2974 -1971.2974 -4.1541065e-05 -8.7210355e-05 -0.00030056018 0.00026314734 -1971.2974 0 32269 -1971.2974 -1971.2974 -1.7444524e-06 -1.2269801e-06 8.3158914e-07 -4.8379662e-06 -1971.2974 0 Loop time of 2.0476 on 1 procs for 1011 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 = -1971.29719975 -1971.29741036 -1971.29741036 Force two-norm initial, final = 0.832692 7.89352e-09 Force max component initial, final = 0.719508 4.19555e-09 Final line search alpha, max atom move = 1 4.19555e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7097 | 1.7097 | 1.7097 | 0.0 | 83.50 Neigh | 0.070289 | 0.070289 | 0.070289 | 0.0 | 3.43 Comm | 0.078235 | 0.078235 | 0.078235 | 0.0 | 3.82 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.02 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.07 Other | | 0.1876 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32269 -1971.2494 -1971.2494 287.21663 -201.74252 303.72844 759.66396 -1971.2494 0 32300 -1971.2496 -1971.2496 69.19775 17.230808 136.79612 53.566322 -1971.2496 0 32400 -1971.2496 -1971.2496 -0.73500418 -1.6240874 -0.56081848 -0.020106677 -1971.2496 0 32500 -1971.2496 -1971.2496 0.12264637 0.19711215 -0.056932245 0.22775921 -1971.2496 0 32600 -1971.2496 -1971.2496 0.065914342 0.27416481 0.018965524 -0.095387309 -1971.2496 0 32700 -1971.2496 -1971.2496 -0.019154549 -0.072760131 -0.053962747 0.069259229 -1971.2496 0 32800 -1971.2496 -1971.2496 -0.025883821 -0.059203023 -0.08572146 0.06727302 -1971.2496 0 32900 -1971.2496 -1971.2496 -0.00014932808 -0.0012751657 -0.00023406165 0.0010612431 -1971.2496 0 33000 -1971.2496 -1971.2496 1.5064598e-06 -5.335992e-05 -2.2456636e-05 8.0335935e-05 -1971.2496 0 33098 -1971.2496 -1971.2496 6.1114363e-08 5.8838793e-08 7.1255903e-08 5.3248393e-08 -1971.2496 0 Loop time of 1.66505 on 1 procs for 829 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 = -1971.24944683 -1971.24961709 -1971.24961709 Force two-norm initial, final = 0.761951 1.24026e-10 Force max component initial, final = 0.658805 6.17963e-11 Final line search alpha, max atom move = 1 6.17963e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3217 | 1.3217 | 1.3217 | 0.0 | 79.38 Neigh | 0.093333 | 0.093333 | 0.093333 | 0.0 | 5.61 Comm | 0.05343 | 0.05343 | 0.05343 | 0.0 | 3.21 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.06 Other | | 0.1953 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 33098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33098 -1971.2061 -1971.2061 260.66763 -181.868 274.44899 689.4219 -1971.2061 0 33100 -1971.2062 -1971.2062 11.971099 135.52011 33.807649 -133.41446 -1971.2062 0 33200 -1971.2063 -1971.2063 2.8189693 3.1248746 3.8249215 1.5071117 -1971.2063 0 33300 -1971.2063 -1971.2063 -0.82512463 -0.082906224 -3.7893422 1.3968745 -1971.2063 0 33400 -1971.2063 -1971.2063 0.035450961 -0.066468787 0.11025706 0.062564609 -1971.2063 0 33479 -1971.2063 -1971.2063 3.2560566e-05 -0.0015461336 0.0018375372 -0.00019372188 -1971.2063 0 Loop time of 1.39052 on 1 procs for 381 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 = -1971.20614278 -1971.20628302 -1971.20628302 Force two-norm initial, final = 0.690903 3.05612e-06 Force max component initial, final = 0.597899 1.59362e-06 Final line search alpha, max atom move = 1 1.59362e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0832 | 1.0832 | 1.0832 | 0.0 | 77.90 Neigh | 0.17081 | 0.17081 | 0.17081 | 0.0 | 12.28 Comm | 0.026725 | 0.026725 | 0.026725 | 0.0 | 1.92 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.04 Other | | 0.1091 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33479 -1971.1673 -1971.1673 233.79806 -162.12955 245.21936 618.30437 -1971.1673 0 33500 -1971.1674 -1971.1674 0.55889259 -54.949036 56.809582 -0.18386796 -1971.1674 0 33600 -1971.1675 -1971.1675 0.23794146 1.5419843 -0.68196478 -0.14619512 -1971.1675 0 33700 -1971.1675 -1971.1675 0.048302381 -0.0085712251 0.28429005 -0.13081169 -1971.1675 0 33800 -1971.1675 -1971.1675 0.0094428251 0.024589619 0.0099312571 -0.0061924011 -1971.1675 0 33900 -1971.1675 -1971.1675 -0.00076205309 0.00029106593 -0.0017125204 -0.00086470477 -1971.1675 0 34000 -1971.1675 -1971.1675 -5.3204814e-08 -4.6179074e-07 5.3770058e-08 2.4840623e-07 -1971.1675 0 34083 -1971.1675 -1971.1675 -1.7246479e-08 -5.9650214e-08 9.7825577e-09 -1.8717807e-09 -1971.1675 0 Loop time of 1.08811 on 1 procs for 604 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 = -1971.16734382 -1971.16745666 -1971.16745666 Force two-norm initial, final = 0.619175 9.91368e-11 Force max component initial, final = 0.536231 5.17332e-11 Final line search alpha, max atom move = 1 5.17332e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83328 | 0.83328 | 0.83328 | 0.0 | 76.58 Neigh | 0.095277 | 0.095277 | 0.095277 | 0.0 | 8.76 Comm | 0.036034 | 0.036034 | 0.036034 | 0.0 | 3.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.07 Other | | 0.1226 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 34083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34083 -1971.1331 -1971.1331 206.65164 -142.50993 216.03493 546.42992 -1971.1331 0 34100 -1971.1332 -1971.1332 -27.793043 26.051701 -101.72542 -7.7054074 -1971.1332 0 34200 -1971.1332 -1971.1332 -0.48316209 -0.29483883 -3.3633539 2.2087064 -1971.1332 0 34300 -1971.1332 -1971.1332 0.12452946 -0.0027595226 0.1111153 0.2652326 -1971.1332 0 34393 -1971.1332 -1971.1332 -0.0096914706 -0.03119991 -0.025489382 0.02761488 -1971.1332 0 Loop time of 0.59109 on 1 procs for 310 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 = -1971.13309174 -1971.13317992 -1971.13317992 Force two-norm initial, final = 0.546862 4.71939e-05 Force max component initial, final = 0.473904 2.70593e-05 Final line search alpha, max atom move = 1 2.70593e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44482 | 0.44482 | 0.44482 | 0.0 | 75.25 Neigh | 0.07586 | 0.07586 | 0.07586 | 0.0 | 12.83 Comm | 0.019976 | 0.019976 | 0.019976 | 0.0 | 3.38 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.07 Other | | 0.04994 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34393 -1971.1034 -1971.1034 179.25991 -123.03242 186.87536 473.93677 -1971.1034 0 34400 -1971.1035 -1971.1035 23.996113 22.328336 -1.5913466 51.251351 -1971.1035 0 34500 -1971.1035 -1971.1035 1.0529647 1.3639749 0.83782081 0.95709841 -1971.1035 0 34600 -1971.1035 -1971.1035 -0.059674887 -0.038670121 -0.73334892 0.59299438 -1971.1035 0 34700 -1971.1035 -1971.1035 -0.3216028 -0.077809989 0.32737505 -1.2143735 -1971.1035 0 34800 -1971.1035 -1971.1035 0.088445082 0.021560193 0.26892738 -0.025152328 -1971.1035 0 34900 -1971.1035 -1971.1035 -0.088030668 -0.084117587 -0.05342037 -0.12655405 -1971.1035 0 35000 -1971.1035 -1971.1035 -0.0021460255 -0.002469091 -0.0027481278 -0.0012208578 -1971.1035 0 35100 -1971.1035 -1971.1035 -0.00039463147 0.00014883007 -0.0004832744 -0.00084945007 -1971.1035 0 35200 -1971.1035 -1971.1035 -7.8400696e-07 -1.4322741e-07 2.4824571e-06 -4.6912505e-06 -1971.1035 0 35299 -1971.1035 -1971.1035 9.0308137e-08 1.217111e-08 1.4887945e-07 1.0987385e-07 -1971.1035 0 Loop time of 2.12684 on 1 procs for 906 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 = -1971.10342227 -1971.10348867 -1971.10348867 Force two-norm initial, final = 0.474071 2.04159e-10 Force max component initial, final = 0.411038 1.29122e-10 Final line search alpha, max atom move = 1 1.29122e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7462 | 1.7462 | 1.7462 | 0.0 | 82.10 Neigh | 0.1467 | 0.1467 | 0.1467 | 0.0 | 6.90 Comm | 0.059088 | 0.059088 | 0.059088 | 0.0 | 2.78 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.06 Other | | 0.1733 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 35299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35299 -1971.0784 -1971.0784 151.69033 -103.589 157.81344 400.84655 -1971.0784 0 35300 -1971.0784 -1971.0784 -105.06873 -149.15991 -81.082729 -84.963544 -1971.0784 0 35400 -1971.0784 -1971.0784 -7.6853421 -10.218443 -3.8164136 -9.0211694 -1971.0784 0 35500 -1971.0784 -1971.0784 0.33827086 2.0739584 -1.1717906 0.1126448 -1971.0784 0 35600 -1971.0784 -1971.0784 -0.033567353 0.070845602 -0.17784671 0.0062990472 -1971.0784 0 35700 -1971.0784 -1971.0784 7.6224995e-06 0.00056646701 -0.00062764367 8.4044162e-05 -1971.0784 0 35800 -1971.0784 -1971.0784 -1.6643305e-08 2.9710303e-08 6.1891387e-08 -1.4153161e-07 -1971.0784 0 35898 -1971.0784 -1971.0784 -5.7977231e-09 -2.4746838e-08 3.2766508e-10 7.0260041e-09 -1971.0784 0 Loop time of 0.957967 on 1 procs for 599 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 = -1971.07836557 -1971.07841314 -1971.07841314 Force two-norm initial, final = 0.400829 3.35919e-11 Force max component initial, final = 0.347651 2.1463e-11 Final line search alpha, max atom move = 1 2.1463e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77039 | 0.77039 | 0.77039 | 0.0 | 80.42 Neigh | 0.057062 | 0.057062 | 0.057062 | 0.0 | 5.96 Comm | 0.035575 | 0.035575 | 0.035575 | 0.0 | 3.71 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.07 Other | | 0.09405 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35898 -1971.0579 -1971.0579 123.95067 -84.260797 128.77041 327.3424 -1971.0579 0 35900 -1971.0579 -1971.0579 5.8024351 64.854877 16.472326 -63.919898 -1971.0579 0 36000 -1971.058 -1971.058 1.4375841 4.4298925 8.9454158 -9.0625562 -1971.058 0 36100 -1971.058 -1971.058 -0.0090369032 -0.058465084 0.016323399 0.015030976 -1971.058 0 36200 -1971.058 -1971.058 0.0025186168 -0.021189094 -0.00060104383 0.029345988 -1971.058 0 36300 -1971.058 -1971.058 0.00018411209 0.00021054343 0.00018784577 0.00015394706 -1971.058 0 36381 -1971.058 -1971.058 1.2676497e-07 1.0669869e-07 1.3743403e-07 1.3616221e-07 -1971.058 0 Loop time of 0.808983 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.05794647 -1971.05797825 -1971.05797825 Force two-norm initial, final = 0.327271 2.90681e-10 Force max component initial, final = 0.283904 1.19197e-10 Final line search alpha, max atom move = 1 1.19197e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63819 | 0.63819 | 0.63819 | 0.0 | 78.89 Neigh | 0.059196 | 0.059196 | 0.059196 | 0.0 | 7.32 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 3.85 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.09 Other | | 0.07966 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36381 -1971.0422 -1971.0422 96.085405 -65.003863 99.76834 253.49174 -1971.0422 0 36400 -1971.0422 -1971.0422 -6.6652831 -10.173448 0.84802263 -10.670424 -1971.0422 0 36500 -1971.0422 -1971.0422 2.6694612 7.7615245 -3.802251 4.0491101 -1971.0422 0 36600 -1971.0422 -1971.0422 0.31873962 1.5850701 -0.23703584 -0.39181536 -1971.0422 0 36700 -1971.0422 -1971.0422 -0.058705687 -0.10359581 -0.10749162 0.034970374 -1971.0422 0 36800 -1971.0422 -1971.0422 -0.00012889585 -0.00016851019 -0.00015256884 -6.560853e-05 -1971.0422 0 36900 -1971.0422 -1971.0422 -1.0119374e-07 -9.9327886e-08 -1.4451971e-07 -5.9733617e-08 -1971.0422 0 36976 -1971.0422 -1971.0422 -2.4309255e-08 -1.0065956e-07 -1.1435432e-07 1.4208611e-07 -1971.0422 0 Loop time of 0.950455 on 1 procs for 595 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 = -1971.04218487 -1971.042204 -1971.042204 Force two-norm initial, final = 0.253452 1.81812e-10 Force max component initial, final = 0.219855 1.23232e-10 Final line search alpha, max atom move = 1 1.23232e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77872 | 0.77872 | 0.77872 | 0.0 | 81.93 Neigh | 0.039845 | 0.039845 | 0.039845 | 0.0 | 4.19 Comm | 0.03478 | 0.03478 | 0.03478 | 0.0 | 3.66 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.09625 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 36976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36976 -1971.0313 -1971.0313 -5.8803556 -184.61391 33.479466 133.49338 -1971.0313 0 37000 -1971.0313 -1971.0313 2.6467894 3.1874899 2.2686904 2.4841879 -1971.0313 0 37100 -1971.0313 -1971.0313 0.41618254 0.39500979 0.72869673 0.1248411 -1971.0313 0 37185 -1971.0313 -1971.0313 0.22721814 -0.039749221 0.34932056 0.37208307 -1971.0313 0 Loop time of 0.354436 on 1 procs for 209 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 = -1971.0312587 -1971.03126644 -1971.03126644 Force two-norm initial, final = 0.205465 0.000448204 Force max component initial, final = 0.160118 0.000322711 Final line search alpha, max atom move = 1 0.000322711 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28744 | 0.28744 | 0.28744 | 0.0 | 81.10 Neigh | 0.020508 | 0.020508 | 0.020508 | 0.0 | 5.79 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 3.56 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.08 Other | | 0.03351 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37185 -1971.0251 -1971.0251 39.790199 -27.532323 41.855826 105.0471 -1971.0251 0 37200 -1971.0251 -1971.0251 14.834915 3.599757 -9.3809532 50.285942 -1971.0251 0 37300 -1971.0251 -1971.0251 -0.42375555 -1.5869992 1.7352188 -1.4194862 -1971.0251 0 37400 -1971.0251 -1971.0251 0.15815298 0.19946654 0.15164959 0.12334281 -1971.0251 0 37500 -1971.0251 -1971.0251 -0.0016380279 -0.0020273323 -0.0021856146 -0.0007011367 -1971.0251 0 37600 -1971.0251 -1971.0251 0.00019137707 -0.00030109737 0.00067772063 0.00019750795 -1971.0251 0 37700 -1971.0251 -1971.0251 -1.9669183e-07 -3.0235325e-07 -2.3742326e-07 -5.0298987e-08 -1971.0251 0 37760 -1971.0251 -1971.0251 -4.5106718e-08 -1.0785665e-07 4.5589026e-08 -7.3052531e-08 -1971.0251 0 Loop time of 0.921409 on 1 procs for 575 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 = -1971.02509096 -1971.0250943 -1971.0250943 Force two-norm initial, final = 0.105428 1.42129e-10 Force max component initial, final = 0.0911086 9.35457e-11 Final line search alpha, max atom move = 1 9.35457e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76997 | 0.76997 | 0.76997 | 0.0 | 83.56 Neigh | 0.031585 | 0.031585 | 0.031585 | 0.0 | 3.43 Comm | 0.030824 | 0.030824 | 0.030824 | 0.0 | 3.35 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.0881 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37760 -1971.0236 -1971.0236 11.507475 -8.372859 12.590449 30.304834 -1971.0236 0 37800 -1971.0236 -1971.0236 -0.39272351 -0.33126251 -0.53683113 -0.31007688 -1971.0236 0 37900 -1971.0236 -1971.0236 -0.065542872 0.053757133 -0.14843427 -0.10195148 -1971.0236 0 38000 -1971.0236 -1971.0236 -0.0010122789 -0.0014111244 -0.00092898745 -0.0006967248 -1971.0236 0 38100 -1971.0236 -1971.0236 -4.386749e-05 -1.0433309e-05 -7.724063e-05 -4.392853e-05 -1971.0236 0 38200 -1971.0236 -1971.0236 -6.5467293e-08 -6.263883e-08 5.1892184e-08 -1.8565523e-07 -1971.0236 0 38238 -1971.0236 -1971.0236 2.6596748e-08 5.8062621e-08 2.9653319e-08 -7.9256955e-09 -1971.0236 0 Loop time of 0.961699 on 1 procs for 478 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 = -1971.02361778 -1971.02361809 -1971.02361809 Force two-norm initial, final = 0.030859 8.41904e-11 Force max component initial, final = 0.0262838 5.03586e-11 Final line search alpha, max atom move = 1 5.03586e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79543 | 0.79543 | 0.79543 | 0.0 | 82.71 Neigh | 0.0060015 | 0.0060015 | 0.0060015 | 0.0 | 0.62 Comm | 0.054353 | 0.054353 | 0.054353 | 0.0 | 5.65 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.06 Other | | 0.1052 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38238 -1971.0268 -1971.0268 -16.54548 10.726391 -16.30338 -44.059452 -1971.0268 0 38300 -1971.0268 -1971.0268 4.6315921 5.610598 5.5076282 2.7765499 -1971.0268 0 38400 -1971.0268 -1971.0268 0.270121 0.32243075 0.14726789 0.34066437 -1971.0268 0 38500 -1971.0268 -1971.0268 0.070280864 0.020633046 -0.026906195 0.21711574 -1971.0268 0 38600 -1971.0268 -1971.0268 -0.013838712 -0.00096566273 0.00089065208 -0.041441125 -1971.0268 0 38700 -1971.0268 -1971.0268 -1.5085753e-05 1.4638935e-06 1.2018238e-05 -5.8739391e-05 -1971.0268 0 38800 -1971.0268 -1971.0268 -2.4678165e-05 -2.0712769e-05 -2.3873066e-05 -2.944866e-05 -1971.0268 0 38900 -1971.0268 -1971.0268 -3.7612334e-07 -4.3661717e-07 -3.7257773e-07 -3.1917513e-07 -1971.0268 0 38928 -1971.0268 -1971.0268 2.589921e-07 2.498944e-07 3.5975583e-07 1.6732606e-07 -1971.0268 0 Loop time of 1.14728 on 1 procs for 690 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 = -1971.02683935 -1971.02683986 -1971.02683986 Force two-norm initial, final = 0.0433559 4.08972e-10 Force max component initial, final = 0.0382134 3.12021e-10 Final line search alpha, max atom move = 1 3.12021e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97747 | 0.97747 | 0.97747 | 0.0 | 85.20 Neigh | 0.0056868 | 0.0056868 | 0.0056868 | 0.0 | 0.50 Comm | 0.053474 | 0.053474 | 0.053474 | 0.0 | 4.66 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.08 Other | | 0.1095 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38928 -1971.0348 -1971.0348 -44.565078 29.817913 -45.180222 -118.33292 -1971.0348 0 39000 -1971.0348 -1971.0348 4.3799318 1.8030362 1.9206664 9.4160927 -1971.0348 0 39100 -1971.0348 -1971.0348 -0.27846564 0.14485757 -0.49856656 -0.48168794 -1971.0348 0 39200 -1971.0348 -1971.0348 -0.035751945 -0.096242365 0.048440867 -0.059454337 -1971.0348 0 39300 -1971.0348 -1971.0348 -0.00035382455 -0.0034775541 -0.0025368839 0.0049529644 -1971.0348 0 39364 -1971.0348 -1971.0348 -7.5288463e-06 -7.0169729e-06 -7.7161425e-06 -7.8534234e-06 -1971.0348 0 Loop time of 0.767171 on 1 procs for 436 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 = -1971.03475345 -1971.03475742 -1971.03475742 Force two-norm initial, final = 0.117444 1.26981e-08 Force max component initial, final = 0.102632 6.81139e-09 Final line search alpha, max atom move = 1 6.81139e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64819 | 0.64819 | 0.64819 | 0.0 | 84.49 Neigh | 0.013451 | 0.013451 | 0.013451 | 0.0 | 1.75 Comm | 0.023764 | 0.023764 | 0.023764 | 0.0 | 3.10 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.06 Other | | 0.08116 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 39364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39364 -1971.0474 -1971.0474 -72.520427 48.914459 -74.045292 -192.43045 -1971.0474 0 39400 -1971.0474 -1971.0474 7.5953982 15.035316 -0.97240868 8.7232869 -1971.0474 0 39500 -1971.0474 -1971.0474 0.96654729 -0.078103058 2.2786631 0.69908179 -1971.0474 0 39600 -1971.0474 -1971.0474 -0.15413933 -0.34206336 -0.11413584 -0.0062187812 -1971.0474 0 39700 -1971.0474 -1971.0474 0.22906195 0.19856614 0.082012893 0.40660682 -1971.0474 0 39744 -1971.0474 -1971.0474 -0.00079520446 0.00032994445 0.00013212006 -0.0028476779 -1971.0474 0 Loop time of 0.673735 on 1 procs for 380 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 = -1971.04735357 -1971.04736421 -1971.04736421 Force two-norm initial, final = 0.191391 5.79672e-06 Force max component initial, final = 0.166897 2.46983e-06 Final line search alpha, max atom move = 1 2.46983e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54838 | 0.54838 | 0.54838 | 0.0 | 81.39 Neigh | 0.023386 | 0.023386 | 0.023386 | 0.0 | 3.47 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 3.37 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.07 Other | | 0.07867 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39744 -1971.0646 -1971.0646 -100.38101 68.029166 -102.90347 -266.26872 -1971.0646 0 39800 -1971.0646 -1971.0646 1.5717938 -3.4166474 3.5678437 4.5641852 -1971.0646 0 39900 -1971.0646 -1971.0646 0.017562436 -0.39633234 0.0050040084 0.44401564 -1971.0646 0 40000 -1971.0646 -1971.0646 0.015303545 0.10419196 -0.063381041 0.005099719 -1971.0646 0 40100 -1971.0646 -1971.0646 0.00011354218 0.000115963 0.00011521362 0.00010944993 -1971.0646 0 40200 -1971.0646 -1971.0646 8.9557879e-10 1.0880268e-07 -3.4270979e-08 -7.1844964e-08 -1971.0646 0 40264 -1971.0646 -1971.0646 5.7324928e-08 -1.0704385e-08 3.5477203e-08 1.4720197e-07 -1971.0646 0 Loop time of 0.870944 on 1 procs for 520 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 = -1971.0646288 -1971.06464932 -1971.06464932 Force two-norm initial, final = 0.265125 1.336e-10 Force max component initial, final = 0.230937 1.2767e-10 Final line search alpha, max atom move = 1 1.2767e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71582 | 0.71582 | 0.71582 | 0.0 | 82.19 Neigh | 0.027064 | 0.027064 | 0.027064 | 0.0 | 3.11 Comm | 0.02955 | 0.02955 | 0.02955 | 0.0 | 3.39 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.09774 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 40264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40264 -1971.0866 -1971.0866 -128.11255 87.173888 -131.76 -339.75152 -1971.0866 0 40300 -1971.0866 -1971.0866 -13.785563 -20.693226 -15.769137 -4.8943253 -1971.0866 0 40400 -1971.0866 -1971.0866 1.9419547 -0.95308731 2.0230937 4.7558578 -1971.0866 0 40500 -1971.0866 -1971.0866 -0.14156895 -0.37526357 -0.22683974 0.17739647 -1971.0866 0 40600 -1971.0866 -1971.0866 0.06808628 0.06126191 0.066337755 0.076659176 -1971.0866 0 40700 -1971.0866 -1971.0866 2.042476e-05 0.0010332429 0.00045306052 -0.0014250292 -1971.0866 0 40800 -1971.0866 -1971.0866 -1.296737e-06 -1.4961849e-06 -1.3019201e-06 -1.0921059e-06 -1971.0866 0 40875 -1971.0866 -1971.0866 -4.7185054e-08 -3.9895806e-08 -4.9343896e-08 -5.2315461e-08 -1971.0866 0 Loop time of 1.03686 on 1 procs for 611 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 = -1971.08656371 -1971.08659725 -1971.08659725 Force two-norm initial, final = 0.338571 1.12252e-10 Force max component initial, final = 0.294667 4.53734e-11 Final line search alpha, max atom move = 1 4.53734e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83974 | 0.83974 | 0.83974 | 0.0 | 80.99 Neigh | 0.051267 | 0.051267 | 0.051267 | 0.0 | 4.94 Comm | 0.036307 | 0.036307 | 0.036307 | 0.0 | 3.50 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.07 Other | | 0.1086 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 40875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40875 -1971.1131 -1971.1131 -155.68445 106.36248 -160.61877 -412.79707 -1971.1131 0 40900 -1971.1132 -1971.1132 -54.947916 -120.90756 -29.87728 -14.058904 -1971.1132 0 41000 -1971.1132 -1971.1132 -4.1303744 -6.6103944 -4.4182521 -1.3624767 -1971.1132 0 41100 -1971.1132 -1971.1132 0.29145702 0.57070976 -0.24689539 0.5505567 -1971.1132 0 41200 -1971.1132 -1971.1132 0.028092896 0.032749546 0.00079934101 0.050729801 -1971.1132 0 41300 -1971.1132 -1971.1132 0.034262226 0.052898115 0.020582886 0.029305676 -1971.1132 0 41400 -1971.1132 -1971.1132 -4.8548518e-05 4.6325583e-05 -9.0256735e-05 -0.0001017144 -1971.1132 0 41416 -1971.1132 -1971.1132 3.9986601e-07 -2.208837e-05 -3.2685953e-06 2.6556563e-05 -1971.1132 0 Loop time of 1.05955 on 1 procs for 541 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 = -1971.11313813 -1971.1131878 -1971.1131878 Force two-norm initial, final = 0.411664 3.28938e-08 Force max component initial, final = 0.358017 2.30324e-08 Final line search alpha, max atom move = 1 2.30324e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82575 | 0.82575 | 0.82575 | 0.0 | 77.93 Neigh | 0.068984 | 0.068984 | 0.068984 | 0.0 | 6.51 Comm | 0.03224 | 0.03224 | 0.03224 | 0.0 | 3.04 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.06 Other | | 0.1317 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41416 -1971.1443 -1971.1443 -183.06175 125.60753 -189.48373 -485.30904 -1971.1443 0 41500 -1971.1444 -1971.1444 -12.726793 -8.2350836 -24.375723 -5.569573 -1971.1444 0 41600 -1971.1444 -1971.1444 0.064012795 -0.4688108 0.13203291 0.52881628 -1971.1444 0 41700 -1971.1444 -1971.1444 0.15853504 0.33275111 0.20892218 -0.066068168 -1971.1444 0 41800 -1971.1444 -1971.1444 -0.10855784 -0.10963509 -0.17690552 -0.03913292 -1971.1444 0 41900 -1971.1444 -1971.1444 -0.0049493576 -0.0012175363 -0.0044778337 -0.0091527027 -1971.1444 0 42000 -1971.1444 -1971.1444 0.00060534966 0.00052807777 0.00089778221 0.00039018901 -1971.1444 0 42100 -1971.1444 -1971.1444 -3.523766e-05 1.1712019e-05 -0.00016497868 4.7553679e-05 -1971.1444 0 42200 -1971.1444 -1971.1444 -2.2539691e-08 3.458028e-08 -5.1988393e-08 -5.0210961e-08 -1971.1444 0 42236 -1971.1444 -1971.1444 -2.0968706e-08 -2.4477335e-08 -2.8992045e-08 -9.4367373e-09 -1971.1444 0 Loop time of 1.67219 on 1 procs for 820 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 = -1971.14432693 -1971.14439574 -1971.14439574 Force two-norm initial, final = 0.484329 4.41023e-11 Force max component initial, final = 0.420903 2.51442e-11 Final line search alpha, max atom move = 1 2.51442e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4427 | 1.4427 | 1.4427 | 0.0 | 86.27 Neigh | 0.05001 | 0.05001 | 0.05001 | 0.0 | 2.99 Comm | 0.04749 | 0.04749 | 0.04749 | 0.0 | 2.84 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.06 Other | | 0.1308 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42236 -1971.1801 -1971.1801 -210.20864 144.92209 -218.35797 -557.19003 -1971.1801 0 42300 -1971.1802 -1971.1802 13.205592 -4.3683556 52.172178 -8.187046 -1971.1802 0 42400 -1971.1802 -1971.1802 -0.5935681 -0.45365712 -0.8874229 -0.43962428 -1971.1802 0 42500 -1971.1802 -1971.1802 -0.47419516 -1.5854259 0.20126919 -0.038428803 -1971.1802 0 42600 -1971.1802 -1971.1802 -0.00675379 0.010385325 0.0024905894 -0.033137284 -1971.1802 0 42637 -1971.1802 -1971.1802 0.055156384 -0.013838018 0.13609942 0.043207752 -1971.1802 0 Loop time of 0.798032 on 1 procs for 401 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 = -1971.18009967 -1971.18019056 -1971.18019056 Force two-norm initial, final = 0.556488 0.000126403 Force max component initial, final = 0.483239 0.000118035 Final line search alpha, max atom move = 1 0.000118035 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60753 | 0.60753 | 0.60753 | 0.0 | 76.13 Neigh | 0.097915 | 0.097915 | 0.097915 | 0.0 | 12.27 Comm | 0.028665 | 0.028665 | 0.028665 | 0.0 | 3.59 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.11 Other | | 0.06293 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 42637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42637 -1971.2204 -1971.2204 -237.03219 164.30523 -247.10753 -628.29426 -1971.2204 0 42700 -1971.2205 -1971.2205 -16.228784 -46.41486 8.141012 -10.412505 -1971.2205 0 42800 -1971.2205 -1971.2205 1.5874264 4.9365052 -2.6710781 2.4968522 -1971.2205 0 42900 -1971.2205 -1971.2205 0.11038428 0.033618237 -0.44479861 0.74233321 -1971.2205 0 43000 -1971.2205 -1971.2205 -0.080905568 -0.082720083 0.023726752 -0.18372337 -1971.2205 0 43025 -1971.2205 -1971.2205 -0.085938308 -0.18600307 0.095179574 -0.16699143 -1971.2205 0 Loop time of 0.675039 on 1 procs for 388 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 = -1971.22042026 -1971.22053607 -1971.22053607 Force two-norm initial, final = 0.627988 0.000243909 Force max component initial, final = 0.544899 0.000161311 Final line search alpha, max atom move = 1 0.000161311 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50816 | 0.50816 | 0.50816 | 0.0 | 75.28 Neigh | 0.080308 | 0.080308 | 0.080308 | 0.0 | 11.90 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 3.74 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.07 Other | | 0.06081 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 43025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43025 -1971.2652 -1971.2652 -263.74401 183.62567 -276.04694 -698.81077 -1971.2652 0 43100 -1971.2654 -1971.2654 32.788953 7.7252324 51.47106 39.170566 -1971.2654 0 43200 -1971.2654 -1971.2654 -0.43970273 -0.59954767 -1.4228606 0.70330004 -1971.2654 0 43300 -1971.2654 -1971.2654 0.10552156 1.6341968 -0.062276151 -1.255356 -1971.2654 0 43400 -1971.2654 -1971.2654 -0.013781509 -0.0044790929 -0.0046158989 -0.032249536 -1971.2654 0 43500 -1971.2654 -1971.2654 -0.000157224 -0.00016086921 -0.000157829 -0.0001529738 -1971.2654 0 43585 -1971.2654 -1971.2654 7.5592118e-07 1.156957e-06 1.7961967e-07 9.3118686e-07 -1971.2654 0 Loop time of 1.15052 on 1 procs for 560 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 = -1971.26524652 -1971.26538995 -1971.26538995 Force two-norm initial, final = 0.699027 1.30215e-09 Force max component initial, final = 0.606047 1.00336e-09 Final line search alpha, max atom move = 1 1.00336e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93053 | 0.93053 | 0.93053 | 0.0 | 80.88 Neigh | 0.091691 | 0.091691 | 0.091691 | 0.0 | 7.97 Comm | 0.035563 | 0.035563 | 0.035563 | 0.0 | 3.09 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.06 Other | | 0.09191 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43585 -1971.3145 -1971.3145 -289.87838 203.41311 -305.05356 -767.99467 -1971.3145 0 43600 -1971.3147 -1971.3147 12.763103 -99.158367 212.42437 -74.976692 -1971.3147 0 43700 -1971.3147 -1971.3147 -2.4276544 6.2900819 -5.1648981 -8.4081468 -1971.3147 0 43800 -1971.3147 -1971.3147 -0.22880047 0.91820507 -0.33437104 -1.2702354 -1971.3147 0 43900 -1971.3147 -1971.3147 -0.62659181 0.11162825 -2.2733383 0.28193466 -1971.3147 0 44000 -1971.3147 -1971.3147 0.018661097 -0.033342087 -0.03619176 0.12551714 -1971.3147 0 44035 -1971.3147 -1971.3147 -0.033894488 -0.10076062 -0.094399791 0.09347695 -1971.3147 0 Loop time of 0.867981 on 1 procs for 450 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 = -1971.31452969 -1971.31470328 -1971.31470328 Force two-norm initial, final = 0.769106 0.000170296 Force max component initial, final = 0.666037 8.73818e-05 Final line search alpha, max atom move = 1 8.73818e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67043 | 0.67043 | 0.67043 | 0.0 | 77.24 Neigh | 0.092931 | 0.092931 | 0.092931 | 0.0 | 10.71 Comm | 0.030213 | 0.030213 | 0.030213 | 0.0 | 3.48 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.07364 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 44035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44035 -1971.3685 -1971.3685 -426.76511 98.639112 -390.0636 -988.87084 -1971.3685 0 44100 -1971.3687 -1971.3687 -12.144813 7.3799517 7.2247145 -51.039106 -1971.3687 0 44200 -1971.3687 -1971.3687 0.76380492 0.21248333 1.4361877 0.64274378 -1971.3687 0 44300 -1971.3687 -1971.3687 -0.5091088 -1.5499203 -1.2771661 1.29976 -1971.3687 0 44400 -1971.3687 -1971.3687 -0.67543735 -1.2429334 0.71122399 -1.4946026 -1971.3687 0 44500 -1971.3687 -1971.3687 0.0083709247 -0.033265176 0.014656155 0.043721795 -1971.3687 0 44504 -1971.3687 -1971.3687 -0.00034554555 0.10074493 0.003613301 -0.10539487 -1971.3687 0 Loop time of 0.962485 on 1 procs for 469 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 = -1971.36846019 -1971.36869424 -1971.36869424 Force two-norm initial, final = 0.956638 0.00012782 Force max component initial, final = 0.857575 9.14013e-05 Final line search alpha, max atom move = 1 9.14013e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70651 | 0.70651 | 0.70651 | 0.0 | 73.41 Neigh | 0.11952 | 0.11952 | 0.11952 | 0.0 | 12.42 Comm | 0.048476 | 0.048476 | 0.048476 | 0.0 | 5.04 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.07 Other | | 0.08722 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44504 -1971.4269 -1971.4269 -305.35803 344.63168 -361.49146 -899.21432 -1971.4269 0 44600 -1971.4272 -1971.4272 -8.7321791 12.450482 -21.486289 -17.16073 -1971.4272 0 44700 -1971.4272 -1971.4272 -3.0841385 0.99443053 -4.6321252 -5.6147209 -1971.4272 0 44800 -1971.4272 -1971.4272 -0.77983519 1.4198894 -1.9641759 -1.7952191 -1971.4272 0 44900 -1971.4272 -1971.4272 0.17164386 0.20936928 0.1298466 0.17571571 -1971.4272 0 45000 -1971.4272 -1971.4272 0.011007317 -0.0058278145 0.018250115 0.020599649 -1971.4272 0 45100 -1971.4272 -1971.4272 0.0024940733 0.0032020739 0.0017178108 0.0025623351 -1971.4272 0 45200 -1971.4272 -1971.4272 3.4573794e-05 0.00017479184 -2.7207318e-06 -6.8349729e-05 -1971.4272 0 45300 -1971.4272 -1971.4272 1.6356433e-06 1.302065e-06 1.5712637e-06 2.0336013e-06 -1971.4272 0 45336 -1971.4272 -1971.4272 -4.8062574e-08 -6.6672486e-08 -4.3149396e-08 -3.436584e-08 -1971.4272 0 Loop time of 1.5176 on 1 procs for 832 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 = -1971.42694721 -1971.42718621 -1971.42718621 Force two-norm initial, final = 0.927318 9.56131e-11 Force max component initial, final = 0.779803 5.78171e-11 Final line search alpha, max atom move = 1 5.78171e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 78.07 Neigh | 0.1327 | 0.1327 | 0.1327 | 0.0 | 8.74 Comm | 0.068006 | 0.068006 | 0.068006 | 0.0 | 4.48 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.06 Other | | 0.131 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 45336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45336 -1971.4897 -1971.4897 -367.09299 261.91089 -392.48927 -970.70059 -1971.4897 0 45400 -1971.49 -1971.49 11.618829 13.436504 8.2854312 13.134553 -1971.49 0 45500 -1971.49 -1971.49 0.29099939 -4.6891695 11.006999 -5.4448309 -1971.49 0 45600 -1971.49 -1971.49 -0.01287784 0.46646185 -0.44895192 -0.05614345 -1971.49 0 45700 -1971.49 -1971.49 -0.0072154091 -0.016971329 0.0029397171 -0.0076146157 -1971.49 0 45800 -1971.49 -1971.49 -0.025997043 -0.031064046 -0.1392471 0.092320021 -1971.49 0 45900 -1971.49 -1971.49 -0.0051601022 0.0026540332 -0.0061551868 -0.011979153 -1971.49 0 46000 -1971.49 -1971.49 -0.014294654 -0.021993718 -0.0062149379 -0.014675305 -1971.49 0 46100 -1971.49 -1971.49 -6.0264919e-05 -0.0016069056 -0.00098146656 0.0024075774 -1971.49 0 46200 -1971.49 -1971.49 3.3258608e-08 9.113243e-08 8.7414616e-08 -7.8771223e-08 -1971.49 0 46249 -1971.49 -1971.49 -1.7690629e-07 -7.0138516e-07 7.7141291e-07 -6.0074661e-07 -1971.49 0 Loop time of 1.59403 on 1 procs for 913 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 = -1971.48968327 -1971.48996146 -1971.48996146 Force two-norm initial, final = 0.97521 1.05005e-09 Force max component initial, final = 0.841781 6.68949e-10 Final line search alpha, max atom move = 1 6.68949e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2948 | 1.2948 | 1.2948 | 0.0 | 81.23 Neigh | 0.088315 | 0.088315 | 0.088315 | 0.0 | 5.54 Comm | 0.053667 | 0.053667 | 0.053667 | 0.0 | 3.37 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.07 Other | | 0.1559 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 46249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46249 -1971.5566 -1971.5566 -391.43428 282.09849 -421.4409 -1034.9604 -1971.5566 0 46300 -1971.5569 -1971.5569 -90.670449 -92.062314 -82.706975 -97.242058 -1971.5569 0 46400 -1971.5569 -1971.5569 -2.3144635 -12.945743 14.416004 -8.4136513 -1971.5569 0 46500 -1971.5569 -1971.5569 0.24602951 0.14032219 0.079161456 0.51860488 -1971.5569 0 46600 -1971.5569 -1971.5569 0.23874383 0.32640117 0.15758377 0.23224655 -1971.5569 0 46700 -1971.5569 -1971.5569 -0.0006271765 -0.00064374686 -0.0059980034 0.0047602208 -1971.5569 0 46800 -1971.5569 -1971.5569 -0.001005715 -0.00065076336 -0.00098563072 -0.001380751 -1971.5569 0 46900 -1971.5569 -1971.5569 -9.8819982e-05 -3.9311279e-05 2.5925696e-05 -0.00028307436 -1971.5569 0 47000 -1971.5569 -1971.5569 9.4499532e-07 2.1778079e-06 2.0172275e-06 -1.3600495e-06 -1971.5569 0 47074 -1971.5569 -1971.5569 7.9913042e-08 1.2028488e-07 1.3445222e-07 -1.4997976e-08 -1971.5569 0 Loop time of 1.60764 on 1 procs for 825 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 = -1971.55660749 -1971.55692431 -1971.55692431 Force two-norm initial, final = 1.0413 1.99507e-10 Force max component initial, final = 0.897487 1.16591e-10 Final line search alpha, max atom move = 1 1.16591e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2526 | 1.2526 | 1.2526 | 0.0 | 77.91 Neigh | 0.10293 | 0.10293 | 0.10293 | 0.0 | 6.40 Comm | 0.061999 | 0.061999 | 0.061999 | 0.0 | 3.86 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.06 Other | | 0.1889 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 47074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47074 -1971.6276 -1971.6276 -415.16136 302.46011 -450.38137 -1097.5628 -1971.6276 0 47100 -1971.628 -1971.628 -114.21129 79.584117 -396.81778 -25.400214 -1971.628 0 47200 -1971.628 -1971.628 5.7822392 24.02977 21.148309 -27.831361 -1971.628 0 47300 -1971.628 -1971.628 0.3491554 1.0338457 1.6351792 -1.6215587 -1971.628 0 47400 -1971.628 -1971.628 -0.49028117 0.37394698 2.4620858 -4.3068763 -1971.628 0 47500 -1971.628 -1971.628 0.84085785 0.8455718 0.65168616 1.0253156 -1971.628 0 47600 -1971.628 -1971.628 0.26816424 0.11472635 0.55822953 0.13153684 -1971.628 0 47700 -1971.628 -1971.628 0.0047335494 -0.018390269 -0.10702026 0.13961117 -1971.628 0 47800 -1971.628 -1971.628 -0.016968788 -0.058296257 -0.032062699 0.039452593 -1971.628 0 47900 -1971.628 -1971.628 -5.1941255e-07 -7.0778372e-08 4.5298134e-07 -1.9404406e-06 -1971.628 0 48000 -1971.628 -1971.628 8.8885312e-08 -5.6944098e-07 6.0329445e-07 2.3280247e-07 -1971.628 0 48028 -1971.628 -1971.628 2.0529152e-07 3.6974698e-07 -2.6426544e-07 5.1039301e-07 -1971.628 0 Loop time of 2.34379 on 1 procs for 954 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 = -1971.62762585 -1971.62798283 -1971.62798283 Force two-norm initial, final = 1.10607 6.39613e-10 Force max component initial, final = 0.951752 4.42589e-10 Final line search alpha, max atom move = 1 4.42589e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9069 | 1.9069 | 1.9069 | 0.0 | 81.36 Neigh | 0.12587 | 0.12587 | 0.12587 | 0.0 | 5.37 Comm | 0.069947 | 0.069947 | 0.069947 | 0.0 | 2.98 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.05 Other | | 0.2396 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 48028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48028 -1971.7027 -1971.7027 -401.5621 410.44356 -479.2993 -1135.8305 -1971.7027 0 48100 -1971.7031 -1971.7031 -36.458368 -0.62385841 -126.49767 17.746427 -1971.7031 0 48200 -1971.7031 -1971.7031 -0.64072096 -1.4398373 0.53173212 -1.0140577 -1971.7031 0 48300 -1971.7031 -1971.7031 -0.48843997 -0.68090941 -0.4617062 -0.32270428 -1971.7031 0 48400 -1971.7031 -1971.7031 -0.41448528 0.13577606 -0.79872777 -0.58050414 -1971.7031 0 48500 -1971.7031 -1971.7031 -0.0021272288 0.0062006814 0.0033108503 -0.015893218 -1971.7031 0 48576 -1971.7031 -1971.7031 -3.5117863e-07 -1.4503686e-06 -1.4069829e-05 1.4466662e-05 -1971.7031 0 Loop time of 1.39269 on 1 procs for 548 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 = -1971.7027128 -1971.70310409 -1971.70310409 Force two-norm initial, final = 1.17295 2.7313e-08 Force max component initial, final = 0.984912 1.25445e-08 Final line search alpha, max atom move = 1 1.25445e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0652 | 1.0652 | 1.0652 | 0.0 | 76.49 Neigh | 0.14384 | 0.14384 | 0.14384 | 0.0 | 10.33 Comm | 0.046754 | 0.046754 | 0.046754 | 0.0 | 3.36 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.1359 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 48576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48576 -1971.7817 -1971.7817 -460.77115 343.04078 -508.12148 -1217.2327 -1971.7817 0 48600 -1971.7821 -1971.7821 -172.67515 15.500819 -344.49506 -189.0312 -1971.7821 0 48700 -1971.7822 -1971.7822 0.58944009 18.19249 -8.4484087 -7.975761 -1971.7822 0 48800 -1971.7822 -1971.7822 3.1168489 5.6145025 5.7257444 -1.9897001 -1971.7822 0 48900 -1971.7822 -1971.7822 0.01636234 -0.43332168 -0.019251649 0.50166035 -1971.7822 0 49000 -1971.7822 -1971.7822 -0.0057337042 -0.0034500717 -0.001220043 -0.012530998 -1971.7822 0 49004 -1971.7822 -1971.7822 -0.00080239186 -0.019448399 0.0027105058 0.014330718 -1971.7822 0 Loop time of 0.830771 on 1 procs for 428 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 = -1971.78171743 -1971.78215816 -1971.78215816 Force two-norm initial, final = 1.23102 4.36464e-05 Force max component initial, final = 1.05547 1.68632e-05 Final line search alpha, max atom move = 1 1.68632e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62751 | 0.62751 | 0.62751 | 0.0 | 75.53 Neigh | 0.10458 | 0.10458 | 0.10458 | 0.0 | 12.59 Comm | 0.029097 | 0.029097 | 0.029097 | 0.0 | 3.50 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.06 Other | | 0.06899 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 49004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49004 -1971.8645 -1971.8645 -482.23635 363.98222 -536.94307 -1273.7482 -1971.8645 0 49100 -1971.865 -1971.865 26.552553 2.5384392 31.452437 45.666784 -1971.865 0 49200 -1971.865 -1971.865 -3.9797275 7.114271 -7.4852839 -11.56817 -1971.865 0 49300 -1971.865 -1971.865 -2.2469871 0.87350742 -7.1120013 -0.50246755 -1971.865 0 49400 -1971.865 -1971.865 0.39382066 0.64945945 0.38902764 0.14297487 -1971.865 0 49500 -1971.865 -1971.865 0.0014283484 -0.080908444 0.029876974 0.055316515 -1971.865 0 49600 -1971.865 -1971.865 -0.16962111 -0.15672173 -0.19449089 -0.1576507 -1971.865 0 49700 -1971.865 -1971.865 -0.00082212064 0.021729192 -0.010185333 -0.014010221 -1971.865 0 49800 -1971.865 -1971.865 0.00030235286 0.00011515208 0.00041892537 0.00037298114 -1971.865 0 49873 -1971.865 -1971.865 2.7027129e-06 3.1350964e-06 1.9757903e-06 2.9972519e-06 -1971.865 0 Loop time of 1.42783 on 1 procs for 869 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.86447603 -1971.86495969 -1971.86495969 Force two-norm initial, final = 1.29094 5.51828e-09 Force max component initial, final = 1.10445 2.71829e-09 Final line search alpha, max atom move = 1 2.71829e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.166 | 1.166 | 1.166 | 0.0 | 81.66 Neigh | 0.087335 | 0.087335 | 0.087335 | 0.0 | 6.12 Comm | 0.048287 | 0.048287 | 0.048287 | 0.0 | 3.38 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.07 Other | | 0.1251 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 49873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49873 -1971.9508 -1971.9508 -502.79045 385.18548 -565.69646 -1327.8604 -1971.9508 0 49900 -1971.9513 -1971.9513 -80.648323 -145.17913 115.97423 -212.74007 -1971.9513 0 50000 -1971.9514 -1971.9514 -37.320358 -30.275476 -63.573009 -18.11259 -1971.9514 0 50100 -1971.9514 -1971.9514 -1.0836616 -9.055172 -6.3574852 12.161672 -1971.9514 0 50200 -1971.9514 -1971.9514 -0.19371714 0.29024828 0.45167786 -1.3230775 -1971.9514 0 50300 -1971.9514 -1971.9514 -0.014431971 0.0063390351 0.020121404 -0.069756353 -1971.9514 0 50400 -1971.9514 -1971.9514 -0.00075510892 -0.00065623791 -0.00079324874 -0.00081584012 -1971.9514 0 50500 -1971.9514 -1971.9514 -6.6035803e-06 -1.146265e-05 -1.7578196e-05 9.230105e-06 -1971.9514 0 50600 -1971.9514 -1971.9514 6.0448133e-07 1.8921608e-07 -1.6850556e-07 1.7927335e-06 -1971.9514 0 50621 -1971.9514 -1971.9514 -5.3163501e-07 -1.3143941e-06 -3.2508247e-07 4.4571569e-08 -1971.9514 0 Loop time of 1.39272 on 1 procs for 748 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 = -1971.95083909 -1971.95136574 -1971.95136574 Force two-norm initial, final = 1.34894 1.18524e-09 Force max component initial, final = 1.15134 1.13961e-09 Final line search alpha, max atom move = 1 1.13961e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.115 | 1.115 | 1.115 | 0.0 | 80.06 Neigh | 0.098309 | 0.098309 | 0.098309 | 0.0 | 7.06 Comm | 0.047177 | 0.047177 | 0.047177 | 0.0 | 3.39 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.07 Other | | 0.131 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 86 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50621 -1972.0406 -1972.0406 -522.34562 406.60212 -594.34793 -1379.291 -1972.0406 0 50700 -1972.0412 -1972.0412 -11.228728 -86.540275 -29.238221 82.092314 -1972.0412 0 50800 -1972.0412 -1972.0412 -1.1852288 -0.50092749 -1.5089208 -1.5458382 -1972.0412 0 50900 -1972.0412 -1972.0412 -1.1059476 -1.976969 -0.18468356 -1.1561903 -1972.0412 0 51000 -1972.0412 -1972.0412 0.082800641 0.15371822 -0.19073838 0.28542209 -1972.0412 0 51015 -1972.0412 -1972.0412 -0.79653198 -0.45505184 -1.9206982 -0.013845943 -1972.0412 0 Loop time of 0.936449 on 1 procs for 394 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 = -1972.04064813 -1972.04121761 -1972.04121761 Force two-norm initial, final = 1.4048 0.00174314 Force max component initial, final = 1.19589 0.00166527 Final line search alpha, max atom move = 1 0.00166527 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67995 | 0.67995 | 0.67995 | 0.0 | 72.61 Neigh | 0.13996 | 0.13996 | 0.13996 | 0.0 | 14.95 Comm | 0.028704 | 0.028704 | 0.028704 | 0.0 | 3.07 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.06 Other | | 0.08719 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51015 -1972.1337 -1972.1337 -541.60146 427.80664 -624.79269 -1427.8183 -1972.1337 0 51100 -1972.1343 -1972.1343 -10.352168 -28.433871 -17.20427 14.581635 -1972.1343 0 51200 -1972.1343 -1972.1343 2.352341 3.4312474 13.57148 -9.9457047 -1972.1343 0 51300 -1972.1343 -1972.1343 0.201038 0.71010587 -0.55674912 0.44975726 -1972.1343 0 51397 -1972.1343 -1972.1343 0.43234069 0.39409933 0.5404294 0.36249334 -1972.1343 0 Loop time of 0.763423 on 1 procs for 382 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 = -1972.13372781 -1972.13433948 -1972.13433948 Force two-norm initial, final = 1.45886 0.000663716 Force max component initial, final = 1.23793 0.000468546 Final line search alpha, max atom move = 1 0.000468546 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54776 | 0.54776 | 0.54776 | 0.0 | 71.75 Neigh | 0.12356 | 0.12356 | 0.12356 | 0.0 | 16.18 Comm | 0.028066 | 0.028066 | 0.028066 | 0.0 | 3.68 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.06 Other | | 0.0635 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 51397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51397 -1972.2299 -1972.2299 -557.6338 450.56786 -650.69652 -1472.7728 -1972.2299 0 51400 -1972.23 -1972.23 212.73462 -993.51553 838.13922 793.58019 -1972.23 0 51500 -1972.2305 -1972.2305 -19.529587 -10.474772 28.788502 -76.90249 -1972.2305 0 51600 -1972.2305 -1972.2305 5.7490832 8.0392436 10.129173 -0.92116673 -1972.2305 0 51700 -1972.2305 -1972.2305 -0.45783536 0.72500777 -0.81026 -1.2882539 -1972.2305 0 51800 -1972.2305 -1972.2305 -0.0091240306 -0.01606442 -0.02951383 0.018206159 -1972.2305 0 51900 -1972.2305 -1972.2305 -0.0053281888 -0.0079682292 -0.0057800441 -0.002236293 -1972.2305 0 52000 -1972.2305 -1972.2305 -0.0010005196 -0.00041029802 -0.0010156745 -0.0015755864 -1972.2305 0 52100 -1972.2305 -1972.2305 -3.4873992e-05 -5.0709578e-05 -3.3266564e-05 -2.0645835e-05 -1972.2305 0 52182 -1972.2305 -1972.2305 -4.9003341e-07 -3.2156936e-07 1.4686532e-07 -1.2953962e-06 -1972.2305 0 Loop time of 1.42121 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 = -1972.22988443 -1972.23053692 -1972.23053692 Force two-norm initial, final = 1.50898 1.20528e-09 Force max component initial, final = 1.27687 1.12309e-09 Final line search alpha, max atom move = 1 1.12309e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 77.67 Neigh | 0.12559 | 0.12559 | 0.12559 | 0.0 | 8.84 Comm | 0.053506 | 0.053506 | 0.053506 | 0.0 | 3.76 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.08 Other | | 0.1369 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 52182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52182 -1972.3289 -1972.3289 -574.01529 472.34368 -679.40178 -1514.9878 -1972.3289 0 52200 -1972.3295 -1972.3295 -66.226589 18.518234 -56.393009 -160.80499 -1972.3295 0 52300 -1972.3296 -1972.3296 0.42735437 77.041664 -49.965961 -25.79364 -1972.3296 0 52400 -1972.3296 -1972.3296 0.61110477 1.0739478 1.785917 -1.0265505 -1972.3296 0 52500 -1972.3296 -1972.3296 -0.036678639 -0.083250559 0.05479511 -0.081580468 -1972.3296 0 52600 -1972.3296 -1972.3296 -0.0072100527 0.11872966 -0.19143991 0.051080091 -1972.3296 0 52700 -1972.3296 -1972.3296 -9.4850381e-07 -3.0969064e-05 -0.00013232901 0.00016045256 -1972.3296 0 52738 -1972.3296 -1972.3296 3.1094458e-06 2.7874669e-07 -0.00022207135 0.00023112094 -1972.3296 0 Loop time of 1.01412 on 1 procs for 556 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 = -1972.32890348 -1972.3295954 -1972.3295954 Force two-norm initial, final = 1.55758 3.22568e-07 Force max component initial, final = 1.31342 2.00372e-07 Final line search alpha, max atom move = 1 2.00372e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76476 | 0.76476 | 0.76476 | 0.0 | 75.41 Neigh | 0.11573 | 0.11573 | 0.11573 | 0.0 | 11.41 Comm | 0.039035 | 0.039035 | 0.039035 | 0.0 | 3.85 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.07 Other | | 0.09369 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 52738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52738 -1972.4305 -1972.4305 -588.53543 494.77926 -707.32649 -1553.0591 -1972.4305 0 52800 -1972.4313 -1972.4313 -57.282205 -120.26079 -118.21369 66.627869 -1972.4313 0 52900 -1972.4313 -1972.4313 -1.7445898 -29.487605 19.232551 5.0212852 -1972.4313 0 53000 -1972.4313 -1972.4313 -0.82030853 -0.99523514 -0.82574627 -0.63994417 -1972.4313 0 53039 -1972.4313 -1972.4313 -0.29139089 -0.33146301 -0.57384314 0.031133479 -1972.4313 0 Loop time of 0.64274 on 1 procs for 301 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.43054973 -1972.4312787 -1972.4312787 Force two-norm initial, final = 1.60282 0.00090894 Force max component initial, final = 1.34638 0.000497467 Final line search alpha, max atom move = 1 0.000497467 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43188 | 0.43188 | 0.43188 | 0.0 | 67.19 Neigh | 0.13637 | 0.13637 | 0.13637 | 0.0 | 21.22 Comm | 0.024243 | 0.024243 | 0.024243 | 0.0 | 3.77 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.06 Other | | 0.0498 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 53039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53039 -1972.5346 -1972.5346 -601.79011 517.15258 -735.53496 -1586.988 -1972.5346 0 53100 -1972.5353 -1972.5353 -75.373367 -137.24963 68.676055 -157.54652 -1972.5353 0 53200 -1972.5353 -1972.5353 1.806176 -9.0238203 12.771975 1.6703731 -1972.5353 0 53300 -1972.5353 -1972.5353 -1.2540385 2.2019626 -2.8386586 -3.1254194 -1972.5353 0 53400 -1972.5353 -1972.5353 -1.5493608 -3.5256248 -0.48536279 -0.63709494 -1972.5353 0 53500 -1972.5353 -1972.5353 -0.38943312 0.24669617 -0.78532385 -0.62967167 -1972.5353 0 53600 -1972.5353 -1972.5353 -0.037302462 -0.022473059 0.010157168 -0.099591495 -1972.5353 0 53700 -1972.5353 -1972.5353 -0.014906334 -0.011492911 -0.0035121067 -0.029713983 -1972.5353 0 53800 -1972.5353 -1972.5353 0.001401974 -0.0071309666 0.0085110157 0.0028258728 -1972.5353 0 53900 -1972.5353 -1972.5353 5.2890098e-05 4.2152647e-05 2.8533724e-05 8.7983923e-05 -1972.5353 0 53989 -1972.5353 -1972.5353 -6.9854387e-08 -1.1478921e-08 -8.3741533e-08 -1.1434271e-07 -1972.5353 0 Loop time of 1.62189 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.53456412 -1972.5353273 -1972.5353273 Force two-norm initial, final = 1.64491 1.59057e-10 Force max component initial, final = 1.37575 9.91238e-11 Final line search alpha, max atom move = 1 9.91238e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3096 | 1.3096 | 1.3096 | 0.0 | 80.74 Neigh | 0.091695 | 0.091695 | 0.091695 | 0.0 | 5.65 Comm | 0.059508 | 0.059508 | 0.059508 | 0.0 | 3.67 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.08 Other | | 0.1596 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 53989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53989 -1972.6407 -1972.6407 -612.76812 540.45842 -762.24974 -1616.513 -1972.6407 0 54000 -1972.6413 -1972.6413 289.70115 924.6872 -429.83337 374.24963 -1972.6413 0 54100 -1972.6415 -1972.6415 -18.32543 -0.11643038 -23.636075 -31.223783 -1972.6415 0 54200 -1972.6415 -1972.6415 -0.19140406 -1.7081681 -2.1140972 3.2480532 -1972.6415 0 54300 -1972.6415 -1972.6415 -0.97550006 -1.0046699 -0.92271676 -0.99911351 -1972.6415 0 54400 -1972.6415 -1972.6415 -0.050087892 -0.12888653 -0.011111365 -0.010265783 -1972.6415 0 54500 -1972.6415 -1972.6415 -0.0077217376 -0.011292656 -0.022714913 0.010842357 -1972.6415 0 54600 -1972.6415 -1972.6415 -0.0099486409 -0.035073056 0.0044320187 0.00079511487 -1972.6415 0 54700 -1972.6415 -1972.6415 -0.00026137912 -0.0016938493 0.0013734517 -0.00046373978 -1972.6415 0 54800 -1972.6415 -1972.6415 2.7147325e-07 4.7297514e-07 2.6248279e-07 7.8961819e-08 -1972.6415 0 54900 -1972.6415 -1972.6415 -2.7024335e-07 -2.572806e-07 -5.1622513e-07 -3.7224325e-08 -1972.6415 0 54902 -1972.6415 -1972.6415 -1.7351123e-08 -5.4596343e-09 -8.6771645e-10 -4.5726018e-08 -1972.6415 0 Loop time of 1.60985 on 1 procs for 913 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 = -1972.6406625 -1972.64145657 -1972.64145657 Force two-norm initial, final = 1.68326 8.45019e-11 Force max component initial, final = 1.4013 3.96386e-11 Final line search alpha, max atom move = 1 3.96386e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 79.04 Neigh | 0.11874 | 0.11874 | 0.11874 | 0.0 | 7.38 Comm | 0.059263 | 0.059263 | 0.059263 | 0.0 | 3.68 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.07 Other | | 0.158 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 54902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54902 -1972.7485 -1972.7485 -622.2002 563.70209 -789.13214 -1641.1705 -1972.7485 0 55000 -1972.7494 -1972.7494 18.77569 86.386946 -46.348193 16.288316 -1972.7494 0 55100 -1972.7494 -1972.7494 -0.8471205 -4.1879675 -3.2077983 4.8544044 -1972.7494 0 55200 -1972.7494 -1972.7494 -0.10213219 -0.15523324 -0.76131183 0.61014851 -1972.7494 0 55300 -1972.7494 -1972.7494 -0.034870156 0.16844339 -0.17359014 -0.099463719 -1972.7494 0 55400 -1972.7494 -1972.7494 0.0037311311 0.0030829295 -0.004865567 0.012976031 -1972.7494 0 55500 -1972.7494 -1972.7494 0.00046432724 -0.00071136286 0.00044588111 0.0016584635 -1972.7494 0 55600 -1972.7494 -1972.7494 0.00011540035 3.3295329e-05 -0.00035819539 0.00067110112 -1972.7494 0 55690 -1972.7494 -1972.7494 1.2634551e-08 -4.1095452e-08 3.2319264e-08 4.6679841e-08 -1972.7494 0 Loop time of 1.39818 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.74853435 -1972.74935521 -1972.74935521 Force two-norm initial, final = 1.71792 4.39062e-10 Force max component initial, final = 1.42262 1.02621e-10 Final line search alpha, max atom move = 1 1.02621e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 77.77 Neigh | 0.12238 | 0.12238 | 0.12238 | 0.0 | 8.75 Comm | 0.052443 | 0.052443 | 0.052443 | 0.0 | 3.75 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.07 Other | | 0.1348 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 55690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55690 -1972.8578 -1972.8578 -629.64163 587.20999 -815.53929 -1660.5956 -1972.8578 0 55700 -1972.8585 -1972.8585 -682.51038 139.12341 -1498.3129 -688.34168 -1972.8585 0 55800 -1972.8587 -1972.8587 16.047976 18.980817 4.5331162 24.629994 -1972.8587 0 55900 -1972.8587 -1972.8587 -2.0177717 -3.0966874 -1.469868 -1.4867598 -1972.8587 0 56000 -1972.8587 -1972.8587 -0.28174552 -0.98449274 0.99047945 -0.85122328 -1972.8587 0 56100 -1972.8587 -1972.8587 -0.00064887249 0.0084468193 0.00098898193 -0.011382419 -1972.8587 0 56200 -1972.8587 -1972.8587 -9.659881e-06 1.3687405e-05 2.619799e-05 -6.8865038e-05 -1972.8587 0 56300 -1972.8587 -1972.8587 -6.4226612e-07 -2.6102161e-06 -1.340514e-07 8.1746913e-07 -1972.8587 0 56350 -1972.8587 -1972.8587 -2.8508187e-07 -3.8524388e-07 -1.6152617e-07 -3.0847557e-07 -1972.8587 0 Loop time of 1.20269 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.85784048 -1972.85868347 -1972.85868347 Force two-norm initial, final = 1.74848 4.99615e-10 Force max component initial, final = 1.43941 3.33911e-10 Final line search alpha, max atom move = 1 3.33911e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92639 | 0.92639 | 0.92639 | 0.0 | 77.03 Neigh | 0.11333 | 0.11333 | 0.11333 | 0.0 | 9.42 Comm | 0.045846 | 0.045846 | 0.045846 | 0.0 | 3.81 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.07 Other | | 0.1161 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 56350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56350 -1972.9682 -1972.9682 -634.93116 610.97349 -841.39536 -1674.3716 -1972.9682 0 56400 -1972.969 -1972.969 -72.609712 -115.85965 4.900057 -106.86955 -1972.969 0 56500 -1972.9691 -1972.9691 2.6889148 -10.234443 14.289111 4.012077 -1972.9691 0 56600 -1972.9691 -1972.9691 0.87294293 0.24222801 2.5527661 -0.17616529 -1972.9691 0 56700 -1972.9691 -1972.9691 -0.017098985 0.037877355 -0.085656482 -0.0035178291 -1972.9691 0 56726 -1972.9691 -1972.9691 0.22812487 0.37717771 -0.052030712 0.35922762 -1972.9691 0 Loop time of 0.735911 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.9682117 -1972.96907148 -1972.96907148 Force two-norm initial, final = 1.77466 0.00045929 Force max component initial, final = 1.4513 0.000326907 Final line search alpha, max atom move = 1 0.000326907 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52211 | 0.52211 | 0.52211 | 0.0 | 70.95 Neigh | 0.11831 | 0.11831 | 0.11831 | 0.0 | 16.08 Comm | 0.029142 | 0.029142 | 0.029142 | 0.0 | 3.96 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.06 Other | | 0.06579 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56726 -1973.0794 -1973.0794 -785.3439 555.88485 -874.931 -2036.9855 -1973.0794 0 56800 -1973.0803 -1973.0803 7.4923481 5.0963555 4.8679315 12.512757 -1973.0803 0 56900 -1973.0804 -1973.0804 1.383879 -0.12701508 -0.25623092 4.5348829 -1973.0804 0 57000 -1973.0804 -1973.0804 -1.1602189 1.1924127 -3.4650133 -1.208056 -1973.0804 0 57100 -1973.0804 -1973.0804 0.20701239 0.22597692 0.17693848 0.21812178 -1973.0804 0 57200 -1973.0804 -1973.0804 0.1348375 0.11253746 0.18978997 0.10218507 -1973.0804 0 57300 -1973.0804 -1973.0804 -0.062038726 0.0051408924 -0.066617007 -0.12464006 -1973.0804 0 57400 -1973.0804 -1973.0804 -0.0028400163 -0.0034732595 -0.019329891 0.014283102 -1973.0804 0 57500 -1973.0804 -1973.0804 -0.0074939036 -0.011048232 -0.010185694 -0.0012477843 -1973.0804 0 57600 -1973.0804 -1973.0804 -0.0070650376 -0.0068307341 -0.0073595943 -0.0070047845 -1973.0804 0 57700 -1973.0804 -1973.0804 -0.00011256645 -0.00055731687 -1.1833334e-06 0.00022080085 -1973.0804 0 57800 -1973.0804 -1973.0804 1.7069278e-06 1.3922408e-05 -6.5161365e-06 -2.2854886e-06 -1973.0804 0 57900 -1973.0804 -1973.0804 -9.1126648e-07 5.3653584e-07 -1.3472046e-06 -1.9231307e-06 -1973.0804 0 57919 -1973.0804 -1973.0804 -2.8921788e-07 -1.5216025e-09 -3.6112344e-07 -5.0500859e-07 -1973.0804 0 Loop time of 2.20341 on 1 procs for 1193 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.0793811 -1973.08035286 -1973.08035286 Force two-norm initial, final = 2.04066 5.43902e-10 Force max component initial, final = 1.76554 4.37716e-10 Final line search alpha, max atom move = 1 4.37716e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7637 | 1.7637 | 1.7637 | 0.0 | 80.05 Neigh | 0.11006 | 0.11006 | 0.11006 | 0.0 | 5.00 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 4.58 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.07 Other | | 0.2269 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 57919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57919 -1973.1911 -1973.1911 -639.46422 659.96566 -891.96513 -1686.3932 -1973.1911 0 58000 -1973.192 -1973.192 -45.918564 3.3682751 -284.38814 143.26418 -1973.192 0 58100 -1973.192 -1973.192 -4.1516392 -2.5353914 -0.82414092 -9.0953853 -1973.192 0 58200 -1973.192 -1973.192 1.3420061 -1.8532736 1.6468563 4.2324358 -1973.192 0 58300 -1973.192 -1973.192 0.15563724 0.35270235 -0.15745577 0.27166514 -1973.192 0 58400 -1973.192 -1973.192 0.0054864846 0.0063353185 -0.0087702477 0.018894383 -1973.192 0 58500 -1973.192 -1973.192 -6.2729139e-06 -7.2203359e-06 -4.5713978e-06 -7.0270079e-06 -1973.192 0 58600 -1973.192 -1973.192 -3.1330927e-07 -4.6237285e-07 -3.4560531e-07 -1.3194965e-07 -1973.192 0 58661 -1973.192 -1973.192 7.4149376e-08 1.4826903e-07 -1.3178988e-07 2.0596897e-07 -1973.192 0 Loop time of 1.46169 on 1 procs for 742 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.19109805 -1973.19197434 -1973.19197434 Force two-norm initial, final = 1.81546 2.50064e-10 Force max component initial, final = 1.4616 1.78515e-10 Final line search alpha, max atom move = 1 1.78515e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 75.33 Neigh | 0.16411 | 0.16411 | 0.16411 | 0.0 | 11.23 Comm | 0.050523 | 0.050523 | 0.050523 | 0.0 | 3.46 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.07 Other | | 0.1447 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 58661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58661 -1973.3025 -1973.3025 -637.2588 684.42232 -915.6618 -1680.5369 -1973.3025 0 58700 -1973.3033 -1973.3033 -24.078174 -85.460248 74.10146 -60.875733 -1973.3033 0 58800 -1973.3033 -1973.3033 2.3729843 -6.9996213 0.099335218 14.019239 -1973.3033 0 58900 -1973.3034 -1973.3034 -2.545764 -1.6980417 -1.1429958 -4.7962545 -1973.3034 0 59000 -1973.3034 -1973.3034 -4.9019506 -6.4678693 -2.3204874 -5.9174952 -1973.3034 0 59100 -1973.3034 -1973.3034 -0.2712775 -0.39415261 -0.27667501 -0.14300488 -1973.3034 0 59164 -1973.3034 -1973.3034 0.078175086 0.077520522 0.076885857 0.080118879 -1973.3034 0 Loop time of 0.945346 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.3024779 -1973.30335147 -1973.30335147 Force two-norm initial, final = 1.82666 0.000155397 Force max component initial, final = 1.45647 6.94373e-05 Final line search alpha, max atom move = 1 6.94373e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71522 | 0.71522 | 0.71522 | 0.0 | 75.66 Neigh | 0.10349 | 0.10349 | 0.10349 | 0.0 | 10.95 Comm | 0.035995 | 0.035995 | 0.035995 | 0.0 | 3.81 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.07 Other | | 0.08987 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 59164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59164 -1973.4131 -1973.4131 -632.10494 709.12453 -938.34828 -1667.0911 -1973.4131 0 59200 -1973.4139 -1973.4139 24.898995 91.450846 21.696018 -38.449877 -1973.4139 0 59300 -1973.414 -1973.414 -8.2715929 33.849498 -11.463487 -47.20079 -1973.414 0 59400 -1973.414 -1973.414 -3.1424514 -3.6996464 -4.6576825 -1.0700253 -1973.414 0 59500 -1973.414 -1973.414 1.2786518 1.8703863 1.7409091 0.22466011 -1973.414 0 59600 -1973.414 -1973.414 0.014251118 0.030395748 0.0083963273 0.0039612796 -1973.414 0 59700 -1973.414 -1973.414 0.0016993648 0.0083664914 0.0028346077 -0.0061030046 -1973.414 0 59800 -1973.414 -1973.414 3.7900658e-05 0.00012135837 5.9298427e-05 -6.6954823e-05 -1973.414 0 59900 -1973.414 -1973.414 1.1955195e-05 4.4717391e-06 1.2061651e-05 1.9332196e-05 -1973.414 0 60000 -1973.414 -1973.414 8.5616366e-08 1.5762743e-08 -2.2058181e-09 2.4329217e-07 -1973.414 0 60031 -1973.414 -1973.414 -1.0426259e-07 -1.4270262e-07 -2.024925e-07 3.2407359e-08 -1973.414 0 Loop time of 1.55157 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.41311586 -1973.41397916 -1973.41397916 Force two-norm initial, final = 1.8322 2.21152e-10 Force max component initial, final = 1.44477 1.75485e-10 Final line search alpha, max atom move = 1 1.75485e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 78.75 Neigh | 0.11777 | 0.11777 | 0.11777 | 0.0 | 7.59 Comm | 0.057937 | 0.057937 | 0.057937 | 0.0 | 3.73 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.08 Other | | 0.1526 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 60031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60031 -1973.5225 -1973.5225 -624.04583 733.80046 -960.14012 -1645.7978 -1973.5225 0 60100 -1973.5233 -1973.5233 -5.7135656 -177.11649 95.170704 64.805094 -1973.5233 0 60200 -1973.5233 -1973.5233 0.37679738 1.7779672 3.0773908 -3.7249659 -1973.5233 0 60300 -1973.5233 -1973.5233 -1.3118288 -3.567427 2.8669428 -3.2350022 -1973.5233 0 60400 -1973.5233 -1973.5233 2.5009139 3.9583921 2.8226572 0.72169241 -1973.5233 0 60500 -1973.5233 -1973.5233 -0.26417203 -0.4089371 -0.22402146 -0.15955754 -1973.5233 0 60600 -1973.5233 -1973.5233 -0.28737481 -0.17435165 -0.19265831 -0.49511446 -1973.5233 0 60700 -1973.5233 -1973.5233 -0.13852979 -0.28918226 -0.1547622 0.028355083 -1973.5233 0 60779 -1973.5233 -1973.5233 -0.063833713 0.058681971 -0.11946956 -0.13071355 -1973.5233 0 Loop time of 1.33989 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 = -1973.52247099 -1973.52331605 -1973.52331605 Force two-norm initial, final = 1.832 0.000184915 Force max component initial, final = 1.42626 0.000113278 Final line search alpha, max atom move = 1 0.000113278 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 78.48 Neigh | 0.10689 | 0.10689 | 0.10689 | 0.0 | 7.98 Comm | 0.05018 | 0.05018 | 0.05018 | 0.0 | 3.75 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.08 Other | | 0.1301 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 89 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 : 60779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60779 -1973.63 -1973.63 -612.71702 758.69208 -980.80183 -1616.0413 -1973.63 0 60800 -1973.6307 -1973.6307 -134.68767 -218.63729 -320.03403 134.6083 -1973.6307 0 60900 -1973.6308 -1973.6308 -7.0118317 11.770741 9.3849317 -42.191168 -1973.6308 0 61000 -1973.6308 -1973.6308 0.72161034 2.9275517 -2.9603341 2.1976135 -1973.6308 0 61100 -1973.6308 -1973.6308 -0.1649083 -1.0266827 -0.21358594 0.74554376 -1973.6308 0 61200 -1973.6308 -1973.6308 -0.70733027 -0.48735957 -0.5087672 -1.125864 -1973.6308 0 61300 -1973.6308 -1973.6308 0.11747431 0.20521073 0.29190372 -0.14469153 -1973.6308 0 61400 -1973.6308 -1973.6308 0.018233432 -0.11093989 -0.076920433 0.24256061 -1973.6308 0 61500 -1973.6308 -1973.6308 0.073106848 0.031365391 0.063982797 0.12397236 -1973.6308 0 61543 -1973.6308 -1973.6308 -0.00023691855 0.00041200511 -0.00070228072 -0.00042048004 -1973.6308 0 Loop time of 1.32569 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.62996543 -1973.63078417 -1973.63078417 Force two-norm initial, final = 1.8258 4.90761e-06 Force max component initial, final = 1.40043 1.09739e-06 Final line search alpha, max atom move = 1 1.09739e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0492 | 1.0492 | 1.0492 | 0.0 | 79.14 Neigh | 0.09744 | 0.09744 | 0.09744 | 0.0 | 7.35 Comm | 0.049575 | 0.049575 | 0.049575 | 0.0 | 3.74 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.08 Other | | 0.1282 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 61543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61543 -1973.735 -1973.735 -597.81475 783.48966 -999.92478 -1577.0091 -1973.735 0 61600 -1973.7357 -1973.7357 44.689918 -28.269541 91.143879 71.195415 -1973.7357 0 61700 -1973.7358 -1973.7358 2.1888833 0.33253087 4.1403642 2.0937549 -1973.7358 0 61800 -1973.7358 -1973.7358 0.22721352 0.43258435 0.43075264 -0.18169643 -1973.7358 0 61900 -1973.7358 -1973.7358 -0.16782222 0.015728411 -0.41086835 -0.10832671 -1973.7358 0 62000 -1973.7358 -1973.7358 0.044270559 0.025445511 0.058637402 0.048728762 -1973.7358 0 62100 -1973.7358 -1973.7358 0.0067800415 0.030624291 -0.004789298 -0.0054948687 -1973.7358 0 62200 -1973.7358 -1973.7358 0.00046636363 -0.00045089049 0.0038409516 -0.0019909702 -1973.7358 0 62300 -1973.7358 -1973.7358 2.523505e-05 3.8712143e-05 3.3644492e-05 3.3485161e-06 -1973.7358 0 62400 -1973.7358 -1973.7358 8.4533594e-07 3.9370495e-07 1.2735975e-06 8.6870537e-07 -1973.7358 0 62416 -1973.7358 -1973.7358 1.9500391e-07 1.0524353e-08 7.5035269e-07 -1.7586532e-07 -1973.7358 0 Loop time of 1.53816 on 1 procs for 873 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.73498506 -1973.73576905 -1973.73576905 Force two-norm initial, final = 1.81302 6.7127e-10 Force max component initial, final = 1.36655 6.50212e-10 Final line search alpha, max atom move = 1 6.50212e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2169 | 1.2169 | 1.2169 | 0.0 | 79.12 Neigh | 0.10767 | 0.10767 | 0.10767 | 0.0 | 7.00 Comm | 0.058351 | 0.058351 | 0.058351 | 0.0 | 3.79 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.08 Other | | 0.1538 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 62416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62416 -1973.8369 -1973.8369 -579.34008 808.29684 -1017.7261 -1528.591 -1973.8369 0 62500 -1973.8376 -1973.8376 32.052425 89.309697 11.653805 -4.8062257 -1973.8376 0 62600 -1973.8376 -1973.8376 6.8231659 -2.2808605 10.770975 11.979383 -1973.8376 0 62700 -1973.8376 -1973.8376 -0.92936728 -0.37446502 -2.0938919 -0.31974491 -1973.8376 0 62800 -1973.8376 -1973.8376 -0.4532024 -0.099738149 -0.92204695 -0.33782211 -1973.8376 0 62900 -1973.8376 -1973.8376 -0.0049770062 0.00020662046 -0.011100566 -0.0040370734 -1973.8376 0 63000 -1973.8376 -1973.8376 -3.0524041e-06 4.4320059e-06 4.4660812e-06 -1.8055299e-05 -1973.8376 0 63100 -1973.8376 -1973.8376 3.0695291e-08 4.9060009e-07 2.4223906e-07 -6.4075328e-07 -1973.8376 0 63176 -1973.8376 -1973.8376 -2.954682e-08 -3.5054357e-08 -3.8097561e-08 -1.5488542e-08 -1973.8376 0 Loop time of 1.41788 on 1 procs for 760 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.8368793 -1973.83762048 -1973.83762048 Force two-norm initial, final = 1.79399 7.3869e-11 Force max component initial, final = 1.32455 3.30121e-11 Final line search alpha, max atom move = 1 3.30121e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1055 | 1.1055 | 1.1055 | 0.0 | 77.97 Neigh | 0.12804 | 0.12804 | 0.12804 | 0.0 | 9.03 Comm | 0.051933 | 0.051933 | 0.051933 | 0.0 | 3.66 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.07 Other | | 0.1312 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 63176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63176 -1973.935 -1973.935 -594.08636 746.13925 -1052.6123 -1475.786 -1973.935 0 63200 -1973.9357 -1973.9357 129.72645 153.94816 -105.21148 340.44269 -1973.9357 0 63300 -1973.9357 -1973.9357 -8.783041 -1.5156409 -10.338474 -14.495008 -1973.9357 0 63400 -1973.9357 -1973.9357 -0.27066801 -0.15776073 0.30057942 -0.95482273 -1973.9357 0 63500 -1973.9357 -1973.9357 0.39908907 0.47119633 0.38004053 0.34603034 -1973.9357 0 63600 -1973.9357 -1973.9357 -0.73902779 -0.78689435 -0.57439891 -0.85579011 -1973.9357 0 63700 -1973.9357 -1973.9357 0.0022056231 -0.0019410718 -0.001712899 0.01027084 -1973.9357 0 63733 -1973.9357 -1973.9357 0.00201801 -0.0042713379 0.0090518329 0.0012735348 -1973.9357 0 Loop time of 1.03623 on 1 procs for 557 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 = -1973.93504368 -1973.93573698 -1973.93573698 Force two-norm initial, final = 1.75155 1.74816e-05 Force max component initial, final = 1.27876 7.8433e-06 Final line search alpha, max atom move = 1 7.8433e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80524 | 0.80524 | 0.80524 | 0.0 | 77.71 Neigh | 0.092951 | 0.092951 | 0.092951 | 0.0 | 8.97 Comm | 0.038034 | 0.038034 | 0.038034 | 0.0 | 3.67 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.06 Other | | 0.0992 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 63733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63733 -1974.0287 -1974.0287 -531.09416 856.81858 -1048.6965 -1401.4045 -1974.0287 0 63800 -1974.0294 -1974.0294 26.179762 -66.69122 87.451738 57.77877 -1974.0294 0 63900 -1974.0294 -1974.0294 0.59867735 0.7599215 0.55107544 0.4850351 -1974.0294 0 64000 -1974.0294 -1974.0294 0.55583288 1.2134399 0.11339988 0.34065885 -1974.0294 0 64100 -1974.0294 -1974.0294 -1.2340361 -0.96790486 -1.6168907 -1.1173126 -1974.0294 0 64148 -1974.0294 -1974.0294 -0.056592311 -0.063855275 -0.14195356 0.036031903 -1974.0294 0 Loop time of 1.14338 on 1 procs for 415 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 = -1974.02874043 -1974.02937321 -1974.02937321 Force two-norm initial, final = 1.73679 0.000387777 Force max component initial, final = 1.21426 0.000122998 Final line search alpha, max atom move = 1 0.000122998 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89674 | 0.89674 | 0.89674 | 0.0 | 78.43 Neigh | 0.12913 | 0.12913 | 0.12913 | 0.0 | 11.29 Comm | 0.027977 | 0.027977 | 0.027977 | 0.0 | 2.45 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.05 Other | | 0.08889 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64148 -1974.1172 -1974.1172 -500.73809 880.87856 -1061.4699 -1321.6229 -1974.1172 0 64200 -1974.1177 -1974.1177 -32.528019 -7.6827753 -51.9663 -37.934982 -1974.1177 0 64300 -1974.1177 -1974.1177 -0.54657332 -3.5174756 -2.4866114 4.3643671 -1974.1177 0 64400 -1974.1177 -1974.1177 -0.16843128 0.29409087 -0.48359221 -0.31579249 -1974.1177 0 64500 -1974.1177 -1974.1177 -0.064448981 0.14047329 -0.24515589 -0.088664339 -1974.1177 0 64600 -1974.1177 -1974.1177 0.0001294405 -0.00073000051 0.00071965089 0.00039867112 -1974.1177 0 64700 -1974.1177 -1974.1177 0.00016929357 -0.00049601772 0.00034113308 0.00066276534 -1974.1177 0 64800 -1974.1177 -1974.1177 2.137738e-07 5.7242196e-07 -4.0515788e-07 4.7405732e-07 -1974.1177 0 64809 -1974.1177 -1974.1177 -6.5598129e-07 -1.3761758e-06 -4.9779898e-07 -9.3969112e-08 -1974.1177 0 Loop time of 1.27983 on 1 procs for 661 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 = -1974.11716127 -1974.11773004 -1974.11773004 Force two-norm initial, final = 1.69908 1.36473e-09 Force max component initial, final = 1.1451 1.19229e-09 Final line search alpha, max atom move = 1 1.19229e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0589 | 1.0589 | 1.0589 | 0.0 | 82.73 Neigh | 0.074441 | 0.074441 | 0.074441 | 0.0 | 5.82 Comm | 0.040436 | 0.040436 | 0.040436 | 0.0 | 3.16 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.07 Other | | 0.1051 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 64809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64809 -1974.1995 -1974.1995 -465.99486 904.60827 -1071.9275 -1230.6654 -1974.1995 0 64900 -1974.2 -1974.2 0.88249006 34.345602 -31.983701 0.28556901 -1974.2 0 65000 -1974.2 -1974.2 1.9755385 1.6441239 3.3220153 0.96047628 -1974.2 0 65100 -1974.2 -1974.2 -0.23043078 -1.2260319 0.169626 0.36511359 -1974.2 0 65200 -1974.2 -1974.2 0.020451076 0.032392585 0.0095339024 0.01942674 -1974.2 0 65300 -1974.2 -1974.2 0.00046146152 -0.0057307692 0.0066949578 0.0004201959 -1974.2 0 65400 -1974.2 -1974.2 4.5303597e-06 4.6807206e-06 6.4590411e-06 2.4513174e-06 -1974.2 0 65500 -1974.2 -1974.2 8.8619637e-08 4.4914884e-08 1.2653906e-07 9.4404962e-08 -1974.2 0 65503 -1974.2 -1974.2 -1.8707726e-07 -1.085254e-07 -2.2379213e-07 -2.2891426e-07 -1974.2 0 Loop time of 1.37176 on 1 procs for 694 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 = -1974.19953705 -1974.20003676 -1974.20003676 Force two-norm initial, final = 1.65579 3.08476e-10 Force max component initial, final = 1.06627 1.98336e-10 Final line search alpha, max atom move = 1 1.98336e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0976 | 1.0976 | 1.0976 | 0.0 | 80.01 Neigh | 0.068285 | 0.068285 | 0.068285 | 0.0 | 4.98 Comm | 0.042151 | 0.042151 | 0.042151 | 0.0 | 3.07 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.06 Other | | 0.1626 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 65503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65503 -1974.2751 -1974.2751 -426.92958 927.6821 -1080.3572 -1128.1136 -1974.2751 0 65600 -1974.2755 -1974.2755 33.496123 27.901968 49.770226 22.816176 -1974.2755 0 65700 -1974.2755 -1974.2755 2.2115244 1.2773222 2.4299865 2.9272646 -1974.2755 0 65800 -1974.2755 -1974.2755 -0.027656932 -0.033415302 -0.036377204 -0.013178289 -1974.2755 0 65900 -1974.2755 -1974.2755 0.0017874355 0.01526411 0.011494029 -0.021395832 -1974.2755 0 66000 -1974.2755 -1974.2755 -1.4597454e-05 8.6089234e-06 -1.7483241e-05 -3.4918046e-05 -1974.2755 0 66064 -1974.2755 -1974.2755 -3.0600332e-07 7.0142253e-07 -6.248397e-07 -9.945928e-07 -1974.2755 0 Loop time of 1.00218 on 1 procs for 561 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 = -1974.27507558 -1974.27550297 -1974.27550297 Force two-norm initial, final = 1.60781 1.25568e-09 Force max component initial, final = 0.977388 8.61713e-10 Final line search alpha, max atom move = 1 8.61713e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77926 | 0.77926 | 0.77926 | 0.0 | 77.76 Neigh | 0.098524 | 0.098524 | 0.098524 | 0.0 | 9.83 Comm | 0.034735 | 0.034735 | 0.034735 | 0.0 | 3.47 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.07 Other | | 0.08885 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 66064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66064 -1974.343 -1974.343 -383.4118 950.01158 -1086.4769 -1013.77 -1974.343 0 66100 -1974.3433 -1974.3433 -19.531812 -17.681926 9.2325281 -50.146037 -1974.3433 0 66200 -1974.3433 -1974.3433 0.94874068 -1.2171015 -0.84231518 4.9056388 -1974.3433 0 66300 -1974.3433 -1974.3433 -0.58471366 -0.68333825 -0.96713067 -0.10367207 -1974.3433 0 66400 -1974.3433 -1974.3433 -0.0043222133 -0.016385188 -0.00710127 0.010519818 -1974.3433 0 66500 -1974.3433 -1974.3433 -7.427732e-05 0.00030943684 0.00012949692 -0.00066176572 -1974.3433 0 66600 -1974.3433 -1974.3433 -1.8631235e-05 -2.2558646e-05 -1.460365e-05 -1.8731409e-05 -1974.3433 0 66700 -1974.3433 -1974.3433 2.6565782e-07 -2.8413823e-06 2.6580183e-06 9.8033755e-07 -1974.3433 0 66781 -1974.3433 -1974.3433 -1.3201206e-08 -1.2188326e-08 -3.6053981e-09 -2.3809892e-08 -1974.3433 0 Loop time of 1.35602 on 1 procs for 717 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 = -1974.34297097 -1974.34332474 -1974.34332474 Force two-norm initial, final = 1.55627 4.16813e-11 Force max component initial, final = 0.941292 2.06283e-11 Final line search alpha, max atom move = 1 2.06283e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0679 | 1.0679 | 1.0679 | 0.0 | 78.75 Neigh | 0.089489 | 0.089489 | 0.089489 | 0.0 | 6.60 Comm | 0.061676 | 0.061676 | 0.061676 | 0.0 | 4.55 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.07 Other | | 0.1359 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66781 -1974.4024 -1974.4024 -335.40571 971.42941 -1090.1546 -887.49189 -1974.4024 0 66800 -1974.4027 -1974.4027 -107.083 -108.83512 -16.617292 -195.79659 -1974.4027 0 66900 -1974.4027 -1974.4027 -0.88940543 13.204205 -19.713263 3.8408423 -1974.4027 0 67000 -1974.4027 -1974.4027 0.96130999 0.97997855 1.2316691 0.67228237 -1974.4027 0 67100 -1974.4027 -1974.4027 -0.043887849 -0.13122183 -0.26744142 0.2669997 -1974.4027 0 67200 -1974.4027 -1974.4027 0.020813959 -0.0030126441 0.025343124 0.040111397 -1974.4027 0 67300 -1974.4027 -1974.4027 2.4223772e-05 -5.9992095e-05 5.8310452e-05 7.435296e-05 -1974.4027 0 67400 -1974.4027 -1974.4027 3.6089215e-05 -1.8699332e-05 4.4890077e-05 8.20769e-05 -1974.4027 0 67449 -1974.4027 -1974.4027 2.4455575e-08 3.180062e-06 -5.6228317e-06 2.5161364e-06 -1974.4027 0 Loop time of 1.17444 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.40241081 -1974.4026921 -1974.4026921 Force two-norm initial, final = 1.50277 6.03774e-09 Force max component initial, final = 0.944459 4.87146e-09 Final line search alpha, max atom move = 1 4.87146e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92346 | 0.92346 | 0.92346 | 0.0 | 78.63 Neigh | 0.090633 | 0.090633 | 0.090633 | 0.0 | 7.72 Comm | 0.044923 | 0.044923 | 0.044923 | 0.0 | 3.83 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.08 Other | | 0.1142 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 67449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67449 -1974.4526 -1974.4526 -282.91968 991.75445 -1091.2704 -749.24313 -1974.4526 0 67500 -1974.4528 -1974.4528 1.550354 -72.025293 41.089466 35.586889 -1974.4528 0 67600 -1974.4528 -1974.4528 -0.86834012 -4.0263219 4.8511698 -3.4298683 -1974.4528 0 67700 -1974.4528 -1974.4528 -0.061549886 -1.2111382 0.30543255 0.72105604 -1974.4528 0 67800 -1974.4528 -1974.4528 -0.035818191 -0.033806506 -0.038358034 -0.035290032 -1974.4528 0 67900 -1974.4528 -1974.4528 -0.012496906 -0.013075083 -0.01377715 -0.010638485 -1974.4528 0 68000 -1974.4528 -1974.4528 -6.6960603e-05 3.2090657e-05 -4.3474205e-05 -0.00018949826 -1974.4528 0 68100 -1974.4528 -1974.4528 6.4950651e-07 4.2855721e-07 8.6592318e-07 6.5403915e-07 -1974.4528 0 68133 -1974.4528 -1974.4528 1.0486341e-07 6.1523861e-08 -3.1219233e-08 2.8428561e-07 -1974.4528 0 Loop time of 1.35721 on 1 procs for 684 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 = -1974.45258487 -1974.45279761 -1974.45279761 Force two-norm initial, final = 1.4495 3.96689e-10 Force max component initial, final = 0.945408 2.46289e-10 Final line search alpha, max atom move = 1 2.46289e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1045 | 1.1045 | 1.1045 | 0.0 | 81.38 Neigh | 0.076832 | 0.076832 | 0.076832 | 0.0 | 5.66 Comm | 0.040248 | 0.040248 | 0.040248 | 0.0 | 2.97 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.06 Other | | 0.1347 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68133 -1974.4927 -1974.4927 -226.01196 1010.793 -1089.72 -599.10892 -1974.4927 0 68200 -1974.4928 -1974.4928 -13.211637 -3.5277612 -21.071215 -15.035934 -1974.4928 0 68300 -1974.4928 -1974.4928 -1.3483124 -1.8304878 -2.1334369 -0.081012501 -1974.4928 0 68400 -1974.4928 -1974.4928 0.4846185 0.13120252 -0.41731076 1.7399637 -1974.4928 0 68500 -1974.4928 -1974.4928 -0.033938218 -0.11572792 0.048795636 -0.034882367 -1974.4928 0 68600 -1974.4928 -1974.4928 0.1017808 0.085372191 -0.021864956 0.24183515 -1974.4928 0 68700 -1974.4928 -1974.4928 -0.0085773739 -0.035484078 -0.035029126 0.044781082 -1974.4928 0 68800 -1974.4928 -1974.4928 0.030761583 0.012018496 0.04642512 0.033841134 -1974.4928 0 68900 -1974.4928 -1974.4928 -1.3715105e-05 -1.1129128e-05 -6.6886106e-05 3.6869917e-05 -1974.4928 0 69000 -1974.4928 -1974.4928 2.2402358e-08 -5.1830777e-09 6.2894582e-08 9.4955685e-09 -1974.4928 0 69012 -1974.4928 -1974.4928 5.662535e-08 9.3585548e-09 7.9563107e-08 8.0954387e-08 -1974.4928 0 Loop time of 2.36679 on 1 procs for 879 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 = -1974.49269475 -1974.49284597 -1974.49284597 Force two-norm initial, final = 1.39927 1.34333e-10 Force max component initial, final = 0.94405 7.0133e-11 Final line search alpha, max atom move = 1 7.0133e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9325 | 1.9325 | 1.9325 | 0.0 | 81.65 Neigh | 0.061905 | 0.061905 | 0.061905 | 0.0 | 2.62 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 4.46 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.05 Other | | 0.2653 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69012 -1974.522 -1974.522 -164.79579 1028.3412 -1085.4191 -437.3094 -1974.522 0 69100 -1974.5221 -1974.5221 -4.3673224 -4.108831 -1.1952177 -7.7979187 -1974.5221 0 69200 -1974.5221 -1974.5221 0.17273411 -0.07835372 0.30102959 0.29552646 -1974.5221 0 69300 -1974.5221 -1974.5221 -0.22518167 -0.34970532 -0.15511774 -0.17072194 -1974.5221 0 69311 -1974.5221 -1974.5221 0.37684399 0.59643841 0.23501613 0.29907743 -1974.5221 0 Loop time of 0.679742 on 1 procs for 299 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 = -1974.52196448 -1974.52206462 -1974.52206462 Force two-norm initial, final = 1.35559 0.000629161 Force max component initial, final = 0.940313 0.000516674 Final line search alpha, max atom move = 1 0.000516674 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53073 | 0.53073 | 0.53073 | 0.0 | 78.08 Neigh | 0.05027 | 0.05027 | 0.05027 | 0.0 | 7.40 Comm | 0.035959 | 0.035959 | 0.035959 | 0.0 | 5.29 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.06 Other | | 0.06229 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69311 -1974.5397 -1974.5397 -99.067001 1044.7858 -1078.074 -263.91277 -1974.5397 0 69400 -1974.5397 -1974.5397 -8.705772 2.9512021 -16.30745 -12.761068 -1974.5397 0 69500 -1974.5397 -1974.5397 -0.99901409 -0.43497991 -1.6006297 -0.96143266 -1974.5397 0 69600 -1974.5397 -1974.5397 -0.72955156 -0.036447539 -1.0351015 -1.1171057 -1974.5397 0 69676 -1974.5397 -1974.5397 0.18943628 0.25311721 0.20683753 0.1083541 -1974.5397 0 Loop time of 1.05506 on 1 procs for 365 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 = -1974.539652 -1974.53971505 -1974.53971505 Force two-norm initial, final = 1.32275 0.000348525 Force max component initial, final = 0.933942 0.000219266 Final line search alpha, max atom move = 1 0.000219266 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77489 | 0.77489 | 0.77489 | 0.0 | 73.44 Neigh | 0.14138 | 0.14138 | 0.14138 | 0.0 | 13.40 Comm | 0.044083 | 0.044083 | 0.044083 | 0.0 | 4.18 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.04 Other | | 0.09418 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69676 -1974.5451 -1974.5451 -30.00127 1058.3648 -1068.1387 -80.229844 -1974.5451 0 69700 -1974.5451 -1974.5451 -0.23872521 -0.53807572 1.6066897 -1.7847896 -1974.5451 0 69800 -1974.5451 -1974.5451 -0.12453115 0.20094888 -0.40972706 -0.16481526 -1974.5451 0 69840 -1974.5451 -1974.5451 -0.0098680569 -0.050782926 0.014154256 0.0070244996 -1974.5451 0 Loop time of 0.244704 on 1 procs for 164 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.54506096 -1974.54510464 -1974.54510464 Force two-norm initial, final = 1.3047 8.02039e-05 Force max component initial, final = 0.92533 4.39912e-05 Final line search alpha, max atom move = 1 4.39912e-05 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20634 | 0.20634 | 0.20634 | 0.0 | 84.32 Neigh | 0.0062568 | 0.0062568 | 0.0062568 | 0.0 | 2.56 Comm | 0.0083628 | 0.0083628 | 0.0083628 | 0.0 | 3.42 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.06 Other | | 0.02354 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 69840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69840 -1974.5387 -1974.5387 36.03578 -1057.9255 1070.2699 95.762989 -1974.5387 0 69900 -1974.5388 -1974.5388 0.46278237 1.0794192 0.69727784 -0.38834989 -1974.5388 0 70000 -1974.5388 -1974.5388 0.33836142 0.29078672 0.46252544 0.26177209 -1974.5388 0 70100 -1974.5388 -1974.5388 0.42663654 0.31966882 0.52975523 0.43048556 -1974.5388 0 70200 -1974.5388 -1974.5388 -0.21028513 0.9877143 -0.98193426 -0.63663543 -1974.5388 0 70300 -1974.5388 -1974.5388 0.018026322 0.021221174 -0.0036487466 0.036506538 -1974.5388 0 70400 -1974.5388 -1974.5388 0.0052450687 0.012726896 0.0044361264 -0.0014278164 -1974.5388 0 70500 -1974.5388 -1974.5388 0.00016384692 -3.5371281e-06 0.00081177683 -0.00031669895 -1974.5388 0 70600 -1974.5388 -1974.5388 -1.9475703e-06 -3.0775266e-06 -6.8836493e-07 -2.0768194e-06 -1974.5388 0 70692 -1974.5388 -1974.5388 -1.684779e-08 -4.2819875e-08 -1.5547271e-08 7.8237756e-09 -1974.5388 0 Loop time of 1.40778 on 1 procs for 852 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 = -1974.5387334 -1974.53877789 -1974.53877789 Force two-norm initial, final = 1.30662 5.8579e-11 Force max component initial, final = 0.927174 3.70966e-11 Final line search alpha, max atom move = 1 3.70966e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1974 | 1.1974 | 1.1974 | 0.0 | 85.06 Neigh | 0.020699 | 0.020699 | 0.020699 | 0.0 | 1.47 Comm | 0.048737 | 0.048737 | 0.048737 | 0.0 | 3.46 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.08 Other | | 0.1396 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70692 -1974.5202 -1974.5202 105.21563 -1045.537 1081.8998 279.28408 -1974.5202 0 70700 -1974.5202 -1974.5202 -10.183515 -17.511067 -24.110623 11.071146 -1974.5202 0 70800 -1974.5202 -1974.5202 0.53213749 0.87960616 0.36314587 0.35366045 -1974.5202 0 70900 -1974.5202 -1974.5202 1.6123428e-05 5.1631969e-07 -8.4411278e-05 0.00013226524 -1974.5202 0 71000 -1974.5202 -1974.5202 -8.1032124e-07 -2.6872611e-07 -2.6657079e-06 5.0347033e-07 -1974.5202 0 71006 -1974.5202 -1974.5202 -1.1256779e-08 -1.2013909e-07 3.6199309e-08 5.0169443e-08 -1974.5202 0 Loop time of 0.537169 on 1 procs for 314 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.52018429 -1974.52024979 -1974.52024979 Force two-norm initial, final = 1.32816 2.38716e-10 Force max component initial, final = 0.937251 1.04082e-10 Final line search alpha, max atom move = 1 1.04082e-10 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41013 | 0.41013 | 0.41013 | 0.0 | 76.35 Neigh | 0.058015 | 0.058015 | 0.058015 | 0.0 | 10.80 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 3.67 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.06 Other | | 0.04885 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71006 -1974.4901 -1974.4901 170.64969 -1031.1331 1090.6178 452.46434 -1974.4901 0 71100 -1974.4902 -1974.4902 -12.782795 11.857387 -12.461348 -37.744424 -1974.4902 0 71200 -1974.4902 -1974.4902 -0.00055493496 0.001058619 -0.016219495 0.013496071 -1974.4902 0 71300 -1974.4902 -1974.4902 -2.1575255e-05 0.00014084603 -4.0121827e-05 -0.00016544997 -1974.4902 0 71400 -1974.4902 -1974.4902 -2.9777179e-06 -2.7882193e-06 -3.0706888e-06 -3.0742456e-06 -1974.4902 0 71474 -1974.4902 -1974.4902 1.3250766e-07 2.2201834e-07 -1.3638248e-07 3.1188713e-07 -1974.4902 0 Loop time of 0.81385 on 1 procs for 468 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 = -1974.49011269 -1974.49021666 -1974.49021666 Force two-norm initial, final = 1.36444 3.95013e-10 Force max component initial, final = 0.944809 2.70189e-10 Final line search alpha, max atom move = 1 2.70189e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66216 | 0.66216 | 0.66216 | 0.0 | 81.36 Neigh | 0.045726 | 0.045726 | 0.045726 | 0.0 | 5.62 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 3.59 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.07587 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 71474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71474 -1974.4493 -1974.4493 232.07985 -1014.8715 1096.4229 614.68806 -1974.4493 0 71500 -1974.4494 -1974.4494 -8.3693458 29.81642 33.750781 -88.675239 -1974.4494 0 71600 -1974.4494 -1974.4494 15.325616 11.163451 30.942619 3.8707787 -1974.4494 0 71700 -1974.4494 -1974.4494 0.34763846 0.27512822 0.67967402 0.088113154 -1974.4494 0 71800 -1974.4494 -1974.4494 0.029267526 0.069547759 0.039793692 -0.021538872 -1974.4494 0 71900 -1974.4494 -1974.4494 5.5489968e-05 4.7789105e-05 6.3200679e-05 5.5480122e-05 -1974.4494 0 72000 -1974.4494 -1974.4494 2.3044031e-07 4.1714221e-07 1.3831401e-07 1.358647e-07 -1974.4494 0 72041 -1974.4494 -1974.4494 2.5745738e-08 3.5745279e-08 1.6970648e-08 2.4521287e-08 -1974.4494 0 Loop time of 0.970195 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.44926346 -1974.44941972 -1974.44941972 Force two-norm initial, final = 1.41101 4.82759e-11 Force max component initial, final = 0.949847 3.09684e-11 Final line search alpha, max atom move = 1 3.09684e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75902 | 0.75902 | 0.75902 | 0.0 | 78.23 Neigh | 0.083279 | 0.083279 | 0.083279 | 0.0 | 8.58 Comm | 0.035556 | 0.035556 | 0.035556 | 0.0 | 3.66 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.07 Other | | 0.09151 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 72041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72041 -1974.3984 -1974.3984 289.30101 -996.96065 1099.3591 765.50462 -1974.3984 0 72100 -1974.3986 -1974.3986 -14.343898 -66.743164 37.443421 -13.731951 -1974.3986 0 72200 -1974.3986 -1974.3986 0.32273542 0.6970345 1.711163 -1.4399912 -1974.3986 0 72300 -1974.3986 -1974.3986 0.11938675 0.053258629 0.19839706 0.10650457 -1974.3986 0 72400 -1974.3986 -1974.3986 0.0037656308 6.4167151e-06 -0.0011694397 0.012459915 -1974.3986 0 72500 -1974.3986 -1974.3986 2.3711539e-07 3.0492699e-07 2.0728568e-07 1.991335e-07 -1974.3986 0 72561 -1974.3986 -1974.3986 3.9322318e-08 4.4038168e-08 2.9822638e-08 4.4106148e-08 -1974.3986 0 Loop time of 0.888205 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.39841449 -1974.39863334 -1974.39863334 Force two-norm initial, final = 1.4638 7.55033e-11 Force max component initial, final = 0.952402 3.821e-11 Final line search alpha, max atom move = 1 3.821e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68303 | 0.68303 | 0.68303 | 0.0 | 76.90 Neigh | 0.089079 | 0.089079 | 0.089079 | 0.0 | 10.03 Comm | 0.033543 | 0.033543 | 0.033543 | 0.0 | 3.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.07 Other | | 0.08174 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72561 -1974.3384 -1974.3384 342.16897 -977.60496 1099.4972 904.61462 -1974.3384 0 72600 -1974.3386 -1974.3386 -93.663789 -62.808577 -144.84449 -73.338298 -1974.3386 0 72700 -1974.3387 -1974.3387 -0.90895218 -2.0594151 -0.58988073 -0.077560724 -1974.3387 0 72800 -1974.3387 -1974.3387 -0.53411797 -1.5997125 0.72820649 -0.73084795 -1974.3387 0 72900 -1974.3387 -1974.3387 -0.23668965 0.032174309 -0.23291582 -0.50932743 -1974.3387 0 73000 -1974.3387 -1974.3387 -0.11271604 -0.030649678 -0.21144891 -0.09604955 -1974.3387 0 73100 -1974.3387 -1974.3387 -0.15354451 -0.089317004 -0.14785437 -0.22346216 -1974.3387 0 73110 -1974.3387 -1974.3387 -0.011068298 -0.010522235 -0.009299781 -0.013382878 -1974.3387 0 Loop time of 0.932701 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.33836539 -1974.33865372 -1974.33865372 Force two-norm initial, final = 1.51934 7.28051e-05 Force max component initial, final = 0.952537 1.36759e-05 Final line search alpha, max atom move = 1 1.36759e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73097 | 0.73097 | 0.73097 | 0.0 | 78.37 Neigh | 0.078029 | 0.078029 | 0.078029 | 0.0 | 8.37 Comm | 0.034757 | 0.034757 | 0.034757 | 0.0 | 3.73 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.07 Other | | 0.0881 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73110 -1974.2699 -1974.2699 390.58579 -957.01168 1096.9225 1031.8466 -1974.2699 0 73200 -1974.2703 -1974.2703 -0.23752525 -45.152116 -78.110786 122.55033 -1974.2703 0 73300 -1974.2703 -1974.2703 1.768518 0.91876002 3.2825737 1.1042204 -1974.2703 0 73399 -1974.2703 -1974.2703 -0.14475904 -0.09666842 -0.27889317 -0.058715543 -1974.2703 0 Loop time of 0.596466 on 1 procs for 289 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 = -1974.26992685 -1974.27028847 -1974.27028847 Force two-norm initial, final = 1.57483 0.000380886 Force max component initial, final = 0.950323 0.000241616 Final line search alpha, max atom move = 1 0.000241616 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42033 | 0.42033 | 0.42033 | 0.0 | 70.47 Neigh | 0.10467 | 0.10467 | 0.10467 | 0.0 | 17.55 Comm | 0.022655 | 0.022655 | 0.022655 | 0.0 | 3.80 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.07 Other | | 0.04832 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 73399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73399 -1974.1939 -1974.1939 434.40519 -935.43106 1091.4955 1147.1511 -1974.1939 0 73400 -1974.194 -1974.194 -459.96416 -552.68749 -290.3543 -536.8507 -1974.194 0 73500 -1974.1943 -1974.1943 -3.2297049 1.734088 -30.734726 19.311524 -1974.1943 0 73600 -1974.1943 -1974.1943 -3.1157939 -5.4489479 -0.063318716 -3.835115 -1974.1943 0 73700 -1974.1943 -1974.1943 0.069000148 0.20260702 0.14827536 -0.14388194 -1974.1943 0 73800 -1974.1943 -1974.1943 1.656844e-07 -1.6032778e-07 -8.2267086e-06 8.8840896e-06 -1974.1943 0 73900 -1974.1943 -1974.1943 2.6024198e-08 3.6244211e-08 1.786213e-08 2.3966252e-08 -1974.1943 0 73902 -1974.1943 -1974.1943 -1.0666733e-07 -1.1731472e-07 -8.0000549e-08 -1.2268672e-07 -1974.1943 0 Loop time of 0.962286 on 1 procs for 503 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 = -1974.19391121 -1974.19434698 -1974.19434698 Force two-norm initial, final = 1.62801 1.6565e-10 Force max component initial, final = 0.99386 1.06292e-10 Final line search alpha, max atom move = 1 1.06292e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68914 | 0.68914 | 0.68914 | 0.0 | 71.61 Neigh | 0.15564 | 0.15564 | 0.15564 | 0.0 | 16.17 Comm | 0.035112 | 0.035112 | 0.035112 | 0.0 | 3.65 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.06 Other | | 0.08162 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 73902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73902 -1974.1111 -1974.1111 474.04392 -912.78424 1084.1602 1250.7558 -1974.1111 0 74000 -1974.1116 -1974.1116 2.9080565 -11.146764 20.749542 -0.8786089 -1974.1116 0 74100 -1974.1116 -1974.1116 0.54947696 0.33539338 1.9043474 -0.5913099 -1974.1116 0 74200 -1974.1116 -1974.1116 -0.0081421931 0.0097928659 0.030673366 -0.064892811 -1974.1116 0 74213 -1974.1116 -1974.1116 0.017053945 0.0718541 -0.018216639 -0.0024756272 -1974.1116 0 Loop time of 0.680585 on 1 procs for 311 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 = -1974.11112322 -1974.11163202 -1974.11163202 Force two-norm initial, final = 1.67763 6.62317e-05 Force max component initial, final = 1.08365 6.22581e-05 Final line search alpha, max atom move = 1 6.22581e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47728 | 0.47728 | 0.47728 | 0.0 | 70.13 Neigh | 0.12611 | 0.12611 | 0.12611 | 0.0 | 18.53 Comm | 0.024663 | 0.024663 | 0.024663 | 0.0 | 3.62 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.07 Other | | 0.05199 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 74213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74213 -1974.0224 -1974.0224 509.14888 -889.4355 1074.2057 1342.6765 -1974.0224 0 74300 -1974.0229 -1974.0229 -1.8400373 -22.423438 -21.316158 38.219484 -1974.0229 0 74400 -1974.0229 -1974.0229 -0.08924512 -0.14776318 0.030455545 -0.15042772 -1974.0229 0 74500 -1974.0229 -1974.0229 -0.0033594936 -0.003517788 -0.0010550632 -0.0055056296 -1974.0229 0 74600 -1974.0229 -1974.0229 -1.7559412e-06 -1.3405426e-06 -1.9797061e-06 -1.947575e-06 -1974.0229 0 74700 -1974.0229 -1974.0229 1.099514e-07 8.084192e-08 2.3609794e-07 1.2914339e-08 -1974.0229 0 74719 -1974.0229 -1974.0229 -2.6187727e-08 -2.9610399e-08 4.7689978e-09 -5.3721781e-08 -1974.0229 0 Loop time of 0.954548 on 1 procs for 506 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 = -1974.02235409 -1974.02293234 -1974.02293234 Force two-norm initial, final = 1.72213 9.99062e-11 Force max component initial, final = 1.16332 4.6545e-11 Final line search alpha, max atom move = 1 4.6545e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71558 | 0.71558 | 0.71558 | 0.0 | 74.97 Neigh | 0.10671 | 0.10671 | 0.10671 | 0.0 | 11.18 Comm | 0.034828 | 0.034828 | 0.034828 | 0.0 | 3.65 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.07 Other | | 0.09663 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 91 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 : 74719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74719 -1973.9284 -1973.9284 539.90509 -865.652 1062.1153 1423.252 -1973.9284 0 74800 -1973.929 -1973.929 8.4750849 -28.714968 26.808423 27.331799 -1973.929 0 74900 -1973.929 -1973.929 0.06527411 2.0826057 -0.36710939 -1.519674 -1973.929 0 75000 -1973.929 -1973.929 0.091498284 0.075841133 -0.13712893 0.33578265 -1973.929 0 75100 -1973.929 -1973.929 0.00032157605 -0.00084940397 0.0014063056 0.00040782656 -1973.929 0 75200 -1973.929 -1973.929 2.5849905e-06 1.4955058e-06 4.6304435e-06 1.6290223e-06 -1973.929 0 75300 -1973.929 -1973.929 -3.3682694e-08 -4.1876195e-08 -6.3190855e-08 4.0189674e-09 -1973.929 0 75361 -1973.929 -1973.929 1.2886132e-09 -8.2631067e-08 -8.8429133e-09 9.5339819e-08 -1973.929 0 Loop time of 1.12948 on 1 procs for 642 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 = -1973.92837394 -1973.92901653 -1973.92901653 Force two-norm initial, final = 1.76097 1.15846e-10 Force max component initial, final = 1.23316 8.26054e-11 Final line search alpha, max atom move = 1 8.26054e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.906 | 0.906 | 0.906 | 0.0 | 80.21 Neigh | 0.080453 | 0.080453 | 0.080453 | 0.0 | 7.12 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 3.40 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.07 Other | | 0.1037 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75361 -1973.83 -1973.83 603.19751 -755.19301 1066.4345 1498.351 -1973.83 0 75400 -1973.8306 -1973.8306 11.94805 7.0213963 27.967351 0.85540434 -1973.8306 0 75500 -1973.8307 -1973.8307 3.8372087 6.6343822 -0.55641881 5.4336627 -1973.8307 0 75600 -1973.8307 -1973.8307 0.019310035 0.089491976 0.057375625 -0.088937495 -1973.8307 0 75700 -1973.8307 -1973.8307 0.00055251484 -0.0028567672 0.00026700095 0.0042473108 -1973.8307 0 75797 -1973.8307 -1973.8307 3.637613e-08 -7.0535843e-09 3.0242059e-08 8.5939916e-08 -1973.8307 0 Loop time of 0.896811 on 1 procs for 436 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 = -1973.82998799 -1973.83069128 -1973.83069128 Force two-norm initial, final = 1.77666 9.92154e-11 Force max component initial, final = 1.29827 7.44634e-11 Final line search alpha, max atom move = 1 7.44634e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66823 | 0.66823 | 0.66823 | 0.0 | 74.51 Neigh | 0.12686 | 0.12686 | 0.12686 | 0.0 | 14.15 Comm | 0.029921 | 0.029921 | 0.029921 | 0.0 | 3.34 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.07 Other | | 0.07108 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75797 -1973.7279 -1973.7279 588.69535 -817.32431 1031.7397 1551.6706 -1973.7279 0 75800 -1973.728 -1973.728 443.4848 86.274228 148.01039 1096.1698 -1973.728 0 75900 -1973.7287 -1973.7287 7.0609035 -18.462482 -23.463925 63.109117 -1973.7287 0 76000 -1973.7287 -1973.7287 -0.10354954 -0.17346032 0.030120597 -0.1673089 -1973.7287 0 76100 -1973.7287 -1973.7287 -0.003931411 -0.025368457 0.0037247174 0.0098495067 -1973.7287 0 76200 -1973.7287 -1973.7287 1.2698617e-07 -1.9740537e-06 1.7355705e-06 6.1944174e-07 -1973.7287 0 76208 -1973.7287 -1973.7287 5.8707027e-07 6.8975228e-07 5.8960928e-07 4.8184926e-07 -1973.7287 0 Loop time of 0.72174 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.72792807 -1973.72867925 -1973.72867925 Force two-norm initial, final = 1.81956 1.06994e-09 Force max component initial, final = 1.34451 5.97707e-10 Final line search alpha, max atom move = 1 5.97707e-10 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5386 | 0.5386 | 0.5386 | 0.0 | 74.63 Neigh | 0.090762 | 0.090762 | 0.090762 | 0.0 | 12.58 Comm | 0.0274 | 0.0274 | 0.0274 | 0.0 | 3.80 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.07 Other | | 0.06432 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 76208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76208 -1973.6229 -1973.6229 643.97637 -733.91785 1016.0867 1649.7602 -1973.6229 0 76300 -1973.6237 -1973.6237 -22.212206 -12.688484 -34.855488 -19.092648 -1973.6237 0 76400 -1973.6237 -1973.6237 -0.31165455 -1.3416873 0.65240904 -0.2456854 -1973.6237 0 76500 -1973.6237 -1973.6237 -0.63645061 -0.81851584 -0.48430376 -0.60653223 -1973.6237 0 76528 -1973.6237 -1973.6237 -0.68384323 -0.32510493 -0.84154471 -0.88488003 -1973.6237 0 Loop time of 0.668896 on 1 procs for 320 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 = -1973.62288922 -1973.62369812 -1973.62369812 Force two-norm initial, final = 1.85479 0.00128439 Force max component initial, final = 1.42955 0.000766761 Final line search alpha, max atom move = 1 0.000766761 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46539 | 0.46539 | 0.46539 | 0.0 | 69.58 Neigh | 0.12892 | 0.12892 | 0.12892 | 0.0 | 19.27 Comm | 0.023855 | 0.023855 | 0.023855 | 0.0 | 3.57 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.06 Other | | 0.05021 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 76528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76528 -1973.5155 -1973.5155 621.26581 -767.96975 993.76203 1638.0052 -1973.5155 0 76600 -1973.5163 -1973.5163 -68.677524 4.8223328 -49.298208 -161.5567 -1973.5163 0 76700 -1973.5163 -1973.5163 -0.87886209 5.0714001 -4.7923507 -2.9156356 -1973.5163 0 76800 -1973.5163 -1973.5163 -0.0021190268 -0.0030890964 -0.0069532873 0.0036853034 -1973.5163 0 76900 -1973.5163 -1973.5163 -2.5331139e-07 5.2544134e-07 2.7085072e-06 -3.9938826e-06 -1973.5163 0 76968 -1973.5163 -1973.5163 1.2862555e-07 3.0545536e-08 2.5120593e-07 1.041252e-07 -1973.5163 0 Loop time of 0.754769 on 1 procs for 440 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 = -1973.51547339 -1973.51630126 -1973.51630126 Force two-norm initial, final = 1.85034 2.68804e-10 Force max component initial, final = 1.41942 2.17685e-10 Final line search alpha, max atom move = 1 2.17685e-10 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57144 | 0.57144 | 0.57144 | 0.0 | 75.71 Neigh | 0.087644 | 0.087644 | 0.087644 | 0.0 | 11.61 Comm | 0.02765 | 0.02765 | 0.02765 | 0.0 | 3.66 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.06 Other | | 0.06747 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76968 -1973.4062 -1973.4062 633.37247 -742.61784 973.94328 1668.792 -1973.4062 0 77000 -1973.407 -1973.407 126.57435 88.691813 175.36134 115.6699 -1973.407 0 77100 -1973.4071 -1973.4071 -0.44534139 -7.218562 5.5828088 0.29972897 -1973.4071 0 77200 -1973.4071 -1973.4071 -0.36796835 -0.35850579 -0.1032849 -0.64211437 -1973.4071 0 77300 -1973.4071 -1973.4071 -0.1411342 -0.098208535 -0.25935131 -0.065842768 -1973.4071 0 77400 -1973.4071 -1973.4071 -0.015413635 -0.018367533 -0.0079297904 -0.019943581 -1973.4071 0 77500 -1973.4071 -1973.4071 -0.00046817882 -0.001063241 0.00060036184 -0.00094165725 -1973.4071 0 77600 -1973.4071 -1973.4071 -2.4993285e-06 -3.2370139e-06 -5.652334e-06 1.3913623e-06 -1973.4071 0 77700 -1973.4071 -1973.4071 -5.300086e-07 -7.0846763e-07 -5.293537e-08 -8.2862281e-07 -1973.4071 0 77756 -1973.4071 -1973.4071 -1.0143407e-07 -1.371567e-07 -8.9031996e-08 -7.8113507e-08 -1973.4071 0 Loop time of 1.29178 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 = -1973.40623013 -1973.40708435 -1973.40708435 Force two-norm initial, final = 1.85751 2.9966e-10 Force max component initial, final = 1.44614 1.18865e-10 Final line search alpha, max atom move = 1 1.18865e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 80.76 Neigh | 0.075724 | 0.075724 | 0.075724 | 0.0 | 5.86 Comm | 0.047282 | 0.047282 | 0.047282 | 0.0 | 3.66 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.08 Other | | 0.1243 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 77756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77756 -1973.2958 -1973.2958 678.21169 -680.83237 1003.3235 1712.1439 -1973.2958 0 77800 -1973.2966 -1973.2966 -34.226386 -81.317521 13.474031 -34.835669 -1973.2966 0 77900 -1973.2967 -1973.2967 0.76406612 -4.5434167 6.3867425 0.44887257 -1973.2967 0 78000 -1973.2967 -1973.2967 2.0263401 3.4713837 1.2971767 1.3104599 -1973.2967 0 78100 -1973.2967 -1973.2967 0.69009495 0.41453133 0.61765013 1.0381034 -1973.2967 0 78200 -1973.2967 -1973.2967 -0.00088331175 -0.0015985494 0.0015046123 -0.0025559982 -1973.2967 0 78300 -1973.2967 -1973.2967 0.00062602243 0.00046581777 0.00057402026 0.00083822926 -1973.2967 0 78400 -1973.2967 -1973.2967 -5.4654454e-07 2.3197859e-05 -1.4666028e-05 -1.0171464e-05 -1973.2967 0 78424 -1973.2967 -1973.2967 2.2483268e-06 2.718316e-06 1.2602451e-06 2.7664192e-06 -1973.2967 0 Loop time of 1.11479 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.29579453 -1973.29667819 -1973.29667819 Force two-norm initial, final = 1.88287 3.68594e-09 Force max component initial, final = 1.48376 2.39739e-09 Final line search alpha, max atom move = 1 2.39739e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87925 | 0.87925 | 0.87925 | 0.0 | 78.87 Neigh | 0.088418 | 0.088418 | 0.088418 | 0.0 | 7.93 Comm | 0.041059 | 0.041059 | 0.041059 | 0.0 | 3.68 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.08 Other | | 0.105 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 83 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 : 78424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78424 -1973.1847 -1973.1847 646.16754 -692.66254 928.46432 1702.7008 -1973.1847 0 78500 -1973.1856 -1973.1856 19.556986 31.267752 13.28442 14.118784 -1973.1856 0 78600 -1973.1856 -1973.1856 -4.7123302 -22.861976 -8.7692901 17.494276 -1973.1856 0 78700 -1973.1856 -1973.1856 -0.097668884 -0.17198641 -0.23402782 0.11300757 -1973.1856 0 78800 -1973.1856 -1973.1856 -0.0019951197 -0.00060633725 -0.0070654558 0.001686434 -1973.1856 0 78900 -1973.1856 -1973.1856 7.1256482e-08 8.7963497e-07 -1.203485e-06 5.3761948e-07 -1973.1856 0 78958 -1973.1856 -1973.1856 8.5436681e-07 1.482833e-06 9.3262075e-08 9.8700532e-07 -1973.1856 0 Loop time of 0.946961 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.18472582 -1973.18561706 -1973.18561706 Force two-norm initial, final = 1.85102 1.55754e-09 Force max component initial, final = 1.47564 1.28517e-09 Final line search alpha, max atom move = 1 1.28517e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69773 | 0.69773 | 0.69773 | 0.0 | 73.68 Neigh | 0.12965 | 0.12965 | 0.12965 | 0.0 | 13.69 Comm | 0.035672 | 0.035672 | 0.035672 | 0.0 | 3.77 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.08318 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 78958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78958 -1973.0736 -1973.0736 647.92775 -667.74384 904.02913 1707.498 -1973.0736 0 79000 -1973.0744 -1973.0744 -102.85237 -134.43629 -60.089341 -114.03147 -1973.0744 0 79100 -1973.0744 -1973.0744 -7.6847881 -11.891001 -5.0485772 -6.1147865 -1973.0744 0 79200 -1973.0744 -1973.0744 -0.032615967 -0.027098513 -0.028933857 -0.041815532 -1973.0744 0 79221 -1973.0744 -1973.0744 0.038096807 0.040233606 0.028631134 0.045425681 -1973.0744 0 Loop time of 0.509346 on 1 procs for 263 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 = -1973.07355026 -1973.07443382 -1973.07443382 Force two-norm initial, final = 1.83863 5.8306e-05 Force max component initial, final = 1.47985 3.93691e-05 Final line search alpha, max atom move = 1 3.93691e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35393 | 0.35393 | 0.35393 | 0.0 | 69.49 Neigh | 0.07908 | 0.07908 | 0.07908 | 0.0 | 15.53 Comm | 0.034455 | 0.034455 | 0.034455 | 0.0 | 6.76 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.07 Other | | 0.0414 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 79221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79221 -1972.9626 -1972.9626 684.07835 -623.09981 881.1512 1794.1837 -1972.9626 0 79300 -1972.9635 -1972.9635 -14.119123 -169.78151 121.47248 5.9516561 -1972.9635 0 79400 -1972.9635 -1972.9635 -4.6946451 -5.2852459 -4.2934976 -4.5051919 -1972.9635 0 79500 -1972.9635 -1972.9635 0.014273018 -0.10688126 -0.074160046 0.22386036 -1972.9635 0 79600 -1972.9635 -1972.9635 -0.0085249396 -0.10123696 0.059159428 0.01650271 -1972.9635 0 79700 -1972.9635 -1972.9635 1.575385e-05 0.00032673983 -0.00033016869 5.0690408e-05 -1972.9635 0 79800 -1972.9635 -1972.9635 -6.1972783e-06 -0.00023968083 0.00022896648 -7.8774938e-06 -1972.9635 0 79824 -1972.9635 -1972.9635 -1.7977516e-05 -7.1823528e-06 -3.0427057e-05 -1.6323139e-05 -1972.9635 0 Loop time of 1.05092 on 1 procs for 603 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.96264049 -1972.96354273 -1972.96354273 Force two-norm initial, final = 1.88068 3.90106e-08 Force max component initial, final = 1.55503 2.6372e-08 Final line search alpha, max atom move = 1 2.6372e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82749 | 0.82749 | 0.82749 | 0.0 | 78.74 Neigh | 0.088818 | 0.088818 | 0.088818 | 0.0 | 8.45 Comm | 0.037895 | 0.037895 | 0.037895 | 0.0 | 3.61 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.07 Other | | 0.09579 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79824 -1972.8525 -1972.8525 643.67706 -618.47236 853.11162 1696.3919 -1972.8525 0 79900 -1972.8534 -1972.8534 -34.344062 -25.825142 -56.439982 -20.767062 -1972.8534 0 80000 -1972.8534 -1972.8534 -0.27416709 0.94920147 -0.50792896 -1.2637738 -1972.8534 0 80100 -1972.8534 -1972.8534 -0.03721195 -0.035272003 -0.050894055 -0.025469792 -1972.8534 0 80200 -1972.8534 -1972.8534 -8.3315659e-05 -0.00011854227 -0.00016804134 3.6636632e-05 -1972.8534 0 80300 -1972.8534 -1972.8534 -3.7715561e-07 -4.685303e-07 5.8757885e-07 -1.2505154e-06 -1972.8534 0 80337 -1972.8534 -1972.8534 1.5306751e-07 1.8638688e-07 9.3360416e-08 1.7945523e-07 -1972.8534 0 Loop time of 0.876986 on 1 procs for 513 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 = -1972.85253333 -1972.85340005 -1972.85340005 Force two-norm initial, final = 1.79824 2.79992e-10 Force max component initial, final = 1.47033 1.61559e-10 Final line search alpha, max atom move = 1 1.61559e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68342 | 0.68342 | 0.68342 | 0.0 | 77.93 Neigh | 0.0655 | 0.0655 | 0.0655 | 0.0 | 7.47 Comm | 0.03121 | 0.03121 | 0.03121 | 0.0 | 3.56 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.07 Other | | 0.09606 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 80337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80337 -1972.7435 -1972.7435 638.03967 -594.24615 826.68414 1681.681 -1972.7435 0 80400 -1972.7443 -1972.7443 -37.908112 -103.87751 -37.686714 27.839888 -1972.7443 0 80500 -1972.7443 -1972.7443 6.7187035 1.8134828 9.9033185 8.4393091 -1972.7443 0 80600 -1972.7443 -1972.7443 0.08310085 0.12734502 0.069781834 0.052175691 -1972.7443 0 80700 -1972.7443 -1972.7443 -7.4433251e-06 -0.00092175813 -0.00095755346 0.0018569816 -1972.7443 0 80800 -1972.7443 -1972.7443 1.4884957e-06 3.6160285e-06 6.4801927e-07 2.0143923e-07 -1972.7443 0 80842 -1972.7443 -1972.7443 -3.2083167e-08 4.226033e-08 -5.8014556e-08 -8.0495275e-08 -1972.7443 0 Loop time of 0.903335 on 1 procs for 505 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 = -1972.74349977 -1972.74434898 -1972.74434898 Force two-norm initial, final = 1.771 9.55815e-11 Force max component initial, final = 1.45764 6.97706e-11 Final line search alpha, max atom move = 1 6.97706e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66345 | 0.66345 | 0.66345 | 0.0 | 73.45 Neigh | 0.12667 | 0.12667 | 0.12667 | 0.0 | 14.02 Comm | 0.034054 | 0.034054 | 0.034054 | 0.0 | 3.77 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.06 Other | | 0.07844 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 80842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80842 -1972.636 -1972.636 740.61763 -529.41613 824.35662 1926.9124 -1972.636 0 80900 -1972.6369 -1972.6369 38.611358 93.559996 25.692969 -3.4188908 -1972.6369 0 81000 -1972.6369 -1972.6369 2.4734416 1.3931681 3.0276186 2.9995382 -1972.6369 0 81100 -1972.6369 -1972.6369 0.05518852 0.050318135 0.067352713 0.04789471 -1972.6369 0 81200 -1972.6369 -1972.6369 0.00037310472 -0.013325524 -0.0041853773 0.018630215 -1972.6369 0 81300 -1972.6369 -1972.6369 8.3736222e-08 3.457825e-08 3.6075681e-08 1.8055474e-07 -1972.6369 0 81330 -1972.6369 -1972.6369 1.4766859e-07 1.5895131e-07 1.6841126e-07 1.156432e-07 -1972.6369 0 Loop time of 0.858328 on 1 procs for 488 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 = -1972.63597493 -1972.63687459 -1972.63687459 Force two-norm initial, final = 1.93416 2.33163e-10 Force max component initial, final = 1.67026 1.45984e-10 Final line search alpha, max atom move = 1 1.45984e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64058 | 0.64058 | 0.64058 | 0.0 | 74.63 Neigh | 0.10834 | 0.10834 | 0.10834 | 0.0 | 12.62 Comm | 0.032956 | 0.032956 | 0.032956 | 0.0 | 3.84 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.08 Other | | 0.07565 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81330 -1972.5305 -1972.5305 619.60669 -545.96902 771.503 1633.2861 -1972.5305 0 81400 -1972.5313 -1972.5313 13.88023 -4.6541864 14.770708 31.524168 -1972.5313 0 81500 -1972.5313 -1972.5313 -0.77668731 6.7246472 -3.9869483 -5.0677608 -1972.5313 0 81600 -1972.5313 -1972.5313 -0.010921643 0.017361264 -0.051586396 0.0014602035 -1972.5313 0 81700 -1972.5313 -1972.5313 -0.00014786449 -6.3164385e-06 -0.00012191059 -0.00031536644 -1972.5313 0 81800 -1972.5313 -1972.5313 2.3959499e-07 1.2926119e-07 4.020488e-07 1.8747498e-07 -1972.5313 0 81824 -1972.5313 -1972.5313 1.3798398e-08 -7.5383242e-08 1.5490664e-07 -3.8128203e-08 -1972.5313 0 Loop time of 0.922166 on 1 procs for 494 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 = -1972.53050716 -1972.53130515 -1972.53130515 Force two-norm initial, final = 1.7014 1.96304e-10 Force max component initial, final = 1.4158 1.34282e-10 Final line search alpha, max atom move = 1 1.34282e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7064 | 0.7064 | 0.7064 | 0.0 | 76.60 Neigh | 0.10158 | 0.10158 | 0.10158 | 0.0 | 11.02 Comm | 0.03288 | 0.03288 | 0.03288 | 0.0 | 3.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.07 Other | | 0.08055 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 81824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81824 -1972.4271 -1972.4271 607.88108 -522.50981 743.56734 1602.5857 -1972.4271 0 81900 -1972.4278 -1972.4278 -0.17434965 -30.826774 29.715334 0.58839129 -1972.4278 0 82000 -1972.4278 -1972.4278 -1.6333449 -0.28427793 -0.83756153 -3.7781952 -1972.4278 0 82100 -1972.4278 -1972.4278 0.0066636322 0.0067158041 0.0059839212 0.0072911714 -1972.4278 0 82200 -1972.4278 -1972.4278 4.5067781e-06 -0.00016585822 -0.00015868109 0.00033805964 -1972.4278 0 82300 -1972.4278 -1972.4278 -4.2568099e-08 -9.0602009e-08 -1.3931732e-07 1.0221503e-07 -1972.4278 0 82400 -1972.4278 -1972.4278 1.122343e-07 6.3783147e-08 1.054807e-07 1.6743905e-07 -1972.4278 0 82477 -1972.4278 -1972.4278 4.2139043e-08 1.8094416e-08 2.225035e-08 8.6072364e-08 -1972.4278 0 Loop time of 1.11446 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.42707318 -1972.42783963 -1972.42783963 Force two-norm initial, final = 1.66164 8.52792e-11 Force max component initial, final = 1.38924 7.46131e-11 Final line search alpha, max atom move = 1 7.46131e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8582 | 0.8582 | 0.8582 | 0.0 | 77.01 Neigh | 0.11089 | 0.11089 | 0.11089 | 0.0 | 9.95 Comm | 0.04205 | 0.04205 | 0.04205 | 0.0 | 3.77 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.08 Other | | 0.1023 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 82477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82477 -1972.3261 -1972.3261 631.16095 -485.38436 789.13956 1589.7276 -1972.3261 0 82500 -1972.3267 -1972.3267 -39.19391 -93.768987 -52.819497 29.006755 -1972.3267 0 82600 -1972.3268 -1972.3268 8.841083 -5.80472 8.4896261 23.838343 -1972.3268 0 82700 -1972.3268 -1972.3268 -0.005752403 -0.0022444956 -0.017984964 0.0029722503 -1972.3268 0 82800 -1972.3268 -1972.3268 0.00063794834 0.00200387 -0.0001596403 6.9615309e-05 -1972.3268 0 82900 -1972.3268 -1972.3268 -2.8398175e-06 -2.5738342e-06 -3.1397249e-06 -2.8058932e-06 -1972.3268 0 82974 -1972.3268 -1972.3268 -1.433579e-09 -6.2682907e-08 -5.1382046e-09 6.3520375e-08 -1972.3268 0 Loop time of 0.858658 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 = -1972.32607637 -1972.32681919 -1972.32681919 Force two-norm initial, final = 1.65729 8.86263e-11 Force max component initial, final = 1.37814 5.50656e-11 Final line search alpha, max atom move = 1 5.50656e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66025 | 0.66025 | 0.66025 | 0.0 | 76.89 Neigh | 0.087236 | 0.087236 | 0.087236 | 0.0 | 10.16 Comm | 0.03154 | 0.03154 | 0.03154 | 0.0 | 3.67 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.07 Other | | 0.07889 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 82974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82974 -1972.2278 -1972.2278 579.22918 -476.28071 686.26538 1527.7029 -1972.2278 0 83000 -1972.2284 -1972.2284 -308.76874 -291.65138 -328.46005 -306.19478 -1972.2284 0 83100 -1972.2284 -1972.2284 -3.4755218 -1.813628 -2.509276 -6.1036615 -1972.2284 0 83200 -1972.2284 -1972.2284 0.24705386 0.19200981 -0.079052752 0.62820452 -1972.2284 0 83300 -1972.2284 -1972.2284 -0.026878392 0.0074325145 -0.053466048 -0.034601642 -1972.2284 0 83400 -1972.2284 -1972.2284 -8.6303065e-07 2.4377149e-05 -2.5745049e-05 -1.2211927e-06 -1972.2284 0 83500 -1972.2284 -1972.2284 5.4520517e-08 8.4001442e-08 8.2963803e-08 -3.4036949e-09 -1972.2284 0 83573 -1972.2284 -1972.2284 -1.6886476e-08 -4.6137338e-08 1.4116445e-08 -1.8638536e-08 -1972.2284 0 Loop time of 1.0034 on 1 procs for 599 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 = -1972.22775469 -1972.22844833 -1972.22844833 Force two-norm initial, final = 1.57128 7.51976e-11 Force max component initial, final = 1.32442 3.99999e-11 Final line search alpha, max atom move = 1 3.99999e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79977 | 0.79977 | 0.79977 | 0.0 | 79.71 Neigh | 0.073195 | 0.073195 | 0.073195 | 0.0 | 7.29 Comm | 0.036684 | 0.036684 | 0.036684 | 0.0 | 3.66 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.08 Other | | 0.09279 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83573 -1972.1323 -1972.1323 562.76393 -453.62634 657.42576 1484.4924 -1972.1323 0 83600 -1972.1329 -1972.1329 -33.453367 -16.142017 -29.665238 -54.552846 -1972.1329 0 83700 -1972.133 -1972.133 -9.876005 16.727043 -8.2005369 -38.154521 -1972.133 0 83800 -1972.133 -1972.133 -0.045221483 0.048910072 -0.030852203 -0.15372232 -1972.133 0 83900 -1972.133 -1972.133 0.00013721452 0.0023740127 -0.0029488 0.00098643091 -1972.133 0 84000 -1972.133 -1972.133 1.3648322e-08 -3.0459724e-07 2.3055758e-08 3.2248645e-07 -1972.133 0 84001 -1972.133 -1972.133 -1.4011546e-07 5.4773776e-07 -3.2470822e-07 -6.4337592e-07 -1972.133 0 Loop time of 0.768834 on 1 procs for 428 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 = -1972.13230177 -1972.13295549 -1972.13295549 Force two-norm initial, final = 1.5216 9.49962e-10 Force max component initial, final = 1.287 5.57778e-10 Final line search alpha, max atom move = 1 5.57778e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56393 | 0.56393 | 0.56393 | 0.0 | 73.35 Neigh | 0.10625 | 0.10625 | 0.10625 | 0.0 | 13.82 Comm | 0.029837 | 0.029837 | 0.029837 | 0.0 | 3.88 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.07 Other | | 0.06814 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 84001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84001 -1972.04 -1972.04 581.76921 -422.47634 679.8154 1487.9686 -1972.04 0 84100 -1972.0406 -1972.0406 11.047993 42.530735 23.207411 -32.594166 -1972.0406 0 84200 -1972.0406 -1972.0406 1.0707192 0.39644293 -6.9945112 9.8102258 -1972.0406 0 84300 -1972.0406 -1972.0406 0.14232568 0.48781884 0.22832364 -0.28916544 -1972.0406 0 84381 -1972.0406 -1972.0406 -0.0003223827 0.0011793988 0.0010912467 -0.0032377936 -1972.0406 0 Loop time of 0.821628 on 1 procs for 380 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.03995855 -1972.04058601 -1972.04058601 Force two-norm initial, final = 1.52175 8.55447e-06 Force max component initial, final = 1.29005 2.80712e-06 Final line search alpha, max atom move = 1 2.80712e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58118 | 0.58118 | 0.58118 | 0.0 | 70.74 Neigh | 0.091386 | 0.091386 | 0.091386 | 0.0 | 11.12 Comm | 0.036738 | 0.036738 | 0.036738 | 0.0 | 4.47 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.05 Other | | 0.1118 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 84381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84381 -1971.951 -1971.951 525.81069 -408.9734 598.91621 1387.4893 -1971.951 0 84400 -1971.9514 -1971.9514 -58.234728 -46.258448 -114.69924 -13.746491 -1971.9514 0 84500 -1971.9515 -1971.9515 4.7115574 4.2814168 5.23294 4.6203155 -1971.9515 0 84600 -1971.9515 -1971.9515 1.770439 1.3220426 2.3534293 1.6358452 -1971.9515 0 84700 -1971.9515 -1971.9515 0.11560233 -0.023776247 0.1331104 0.23747285 -1971.9515 0 84800 -1971.9515 -1971.9515 -0.00015418333 -0.00038940582 0.00014222551 -0.00021536968 -1971.9515 0 84900 -1971.9515 -1971.9515 -8.4679885e-07 2.7233699e-07 -1.6936585e-06 -1.1190751e-06 -1971.9515 0 84902 -1971.9515 -1971.9515 6.1504759e-07 5.6441532e-07 -1.8736591e-07 1.4680933e-06 -1971.9515 0 Loop time of 1.00624 on 1 procs for 521 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 = -1971.95095533 -1971.95152462 -1971.95152462 Force two-norm initial, final = 1.41373 1.40241e-09 Force max component initial, final = 1.20298 1.27286e-09 Final line search alpha, max atom move = 1 1.27286e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7986 | 0.7986 | 0.7986 | 0.0 | 79.36 Neigh | 0.086595 | 0.086595 | 0.086595 | 0.0 | 8.61 Comm | 0.034438 | 0.034438 | 0.034438 | 0.0 | 3.42 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.07 Other | | 0.08572 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 84902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84902 -1971.8654 -1971.8654 505.72915 -387.1037 569.61324 1334.6779 -1971.8654 0 85000 -1971.8659 -1971.8659 2.5105184 3.3398341 6.8254244 -2.6337034 -1971.8659 0 85100 -1971.8659 -1971.8659 -1.2159268 -0.75515605 -1.1433187 -1.7493056 -1971.8659 0 85200 -1971.8659 -1971.8659 0.016332243 0.0024545635 0.024004741 0.022537424 -1971.8659 0 85300 -1971.8659 -1971.8659 -5.3025928e-06 7.618563e-05 -8.9085342e-05 -3.0080662e-06 -1971.8659 0 85392 -1971.8659 -1971.8659 -2.8228469e-08 -2.0364019e-08 -3.8070542e-08 -2.6250845e-08 -1971.8659 0 Loop time of 0.815432 on 1 procs for 490 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.8653948 -1971.86592081 -1971.86592081 Force two-norm initial, final = 1.35643 1.73198e-10 Force max component initial, final = 1.15723 4.54451e-11 Final line search alpha, max atom move = 1 4.54451e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64079 | 0.64079 | 0.64079 | 0.0 | 78.58 Neigh | 0.066672 | 0.066672 | 0.066672 | 0.0 | 8.18 Comm | 0.030104 | 0.030104 | 0.030104 | 0.0 | 3.69 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.08 Other | | 0.07714 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 85392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85392 -1971.7835 -1971.7835 447.63267 -425.82435 540.22705 1228.4953 -1971.7835 0 85400 -1971.7839 -1971.7839 79.072865 152.56748 -44.135392 128.78651 -1971.7839 0 85500 -1971.784 -1971.784 12.984298 21.87876 3.4299016 13.644234 -1971.784 0 85600 -1971.784 -1971.784 -0.032156317 0.45989859 0.089486471 -0.64585401 -1971.784 0 85700 -1971.784 -1971.784 -0.034348009 -0.10288436 0.022688722 -0.022848393 -1971.784 0 85800 -1971.784 -1971.784 2.0355867e-05 -1.0296586e-05 4.940899e-05 2.1955196e-05 -1971.784 0 85900 -1971.784 -1971.784 -3.2073685e-07 -8.9748905e-08 -5.9982151e-07 -2.7264013e-07 -1971.784 0 85937 -1971.784 -1971.784 2.5388138e-08 -2.7907936e-09 4.4936824e-08 3.4018384e-08 -1971.784 0 Loop time of 0.904742 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.78353287 -1971.78400286 -1971.78400286 Force two-norm initial, final = 1.27345 2.26205e-10 Force max component initial, final = 1.06519 5.42967e-11 Final line search alpha, max atom move = 1 5.42967e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71302 | 0.71302 | 0.71302 | 0.0 | 78.81 Neigh | 0.07192 | 0.07192 | 0.07192 | 0.0 | 7.95 Comm | 0.033548 | 0.033548 | 0.033548 | 0.0 | 3.71 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.07 Other | | 0.08542 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85937 -1971.7054 -1971.7054 462.48055 -344.45771 510.87445 1221.0249 -1971.7054 0 86000 -1971.7059 -1971.7059 11.945658 28.756136 43.673309 -36.592471 -1971.7059 0 86100 -1971.7059 -1971.7059 -5.1971066 -7.5920934 2.0945 -10.093726 -1971.7059 0 86200 -1971.7059 -1971.7059 0.023052441 0.10435193 -0.0025565463 -0.032638058 -1971.7059 0 86300 -1971.7059 -1971.7059 -0.036343648 0.022078895 -0.051320796 -0.079789043 -1971.7059 0 86365 -1971.7059 -1971.7059 0.00011750601 2.1909672e-05 0.00022683647 0.00010377189 -1971.7059 0 Loop time of 0.784039 on 1 procs for 428 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.70543126 -1971.70587049 -1971.70587049 Force two-norm initial, final = 1.23559 2.18861e-07 Force max component initial, final = 1.05874 1.96692e-07 Final line search alpha, max atom move = 1 1.96692e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57525 | 0.57525 | 0.57525 | 0.0 | 73.37 Neigh | 0.11144 | 0.11144 | 0.11144 | 0.0 | 14.21 Comm | 0.029603 | 0.029603 | 0.029603 | 0.0 | 3.78 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.07 Other | | 0.06705 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 86365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86365 -1971.6313 -1971.6313 421.17294 -367.42569 481.39545 1149.5491 -1971.6313 0 86400 -1971.6316 -1971.6316 -166.85429 -143.68077 -50.313617 -306.56847 -1971.6316 0 86500 -1971.6317 -1971.6317 0.15399611 -7.2580462 -0.45715473 8.1771893 -1971.6317 0 86600 -1971.6317 -1971.6317 -0.031178135 0.015306335 -0.077737823 -0.031102918 -1971.6317 0 86700 -1971.6317 -1971.6317 -0.00024313788 -0.00046457914 -0.0010634358 0.00079860132 -1971.6317 0 86800 -1971.6317 -1971.6317 -2.1625689e-07 -1.4854847e-07 -1.3491953e-07 -3.6530267e-07 -1971.6317 0 86828 -1971.6317 -1971.6317 -9.0355223e-09 -2.7564115e-09 -1.570885e-07 1.3273834e-07 -1971.6317 0 Loop time of 1.02424 on 1 procs for 463 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 = -1971.63126846 -1971.63166147 -1971.63166147 Force two-norm initial, final = 1.17362 2.01069e-10 Force max component initial, final = 0.996793 1.36217e-10 Final line search alpha, max atom move = 1 1.36217e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76745 | 0.76745 | 0.76745 | 0.0 | 74.93 Neigh | 0.12388 | 0.12388 | 0.12388 | 0.0 | 12.09 Comm | 0.034214 | 0.034214 | 0.034214 | 0.0 | 3.34 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.06 Other | | 0.09795 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 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 : 86828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86828 -1971.5611 -1971.5611 489.61467 -199.17094 468.39632 1199.6186 -1971.5611 0 86900 -1971.5615 -1971.5615 1.3492052 10.14176 -1.6869947 -4.4071496 -1971.5615 0 87000 -1971.5615 -1971.5615 2.0659984 1.1935714 3.6545924 1.3498315 -1971.5615 0 87100 -1971.5615 -1971.5615 0.17746265 0.50353035 0.06353719 -0.034679599 -1971.5615 0 87200 -1971.5615 -1971.5615 -0.02656928 -0.0099587585 -0.044343047 -0.025406036 -1971.5615 0 87300 -1971.5615 -1971.5615 0.00023945983 0.0028312689 -7.4227068e-05 -0.0020386624 -1971.5615 0 87400 -1971.5615 -1971.5615 9.2601184e-07 -1.4127959e-05 9.5694856e-06 7.3365085e-06 -1971.5615 0 87464 -1971.5615 -1971.5615 4.8365213e-07 6.9675219e-07 3.5022698e-07 4.0397723e-07 -1971.5615 0 Loop time of 1.40831 on 1 procs for 636 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 = -1971.56114152 -1971.56151961 -1971.56151961 Force two-norm initial, final = 1.17285 7.76493e-10 Force max component initial, final = 1.04023 6.04201e-10 Final line search alpha, max atom move = 1 6.04201e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 78.75 Neigh | 0.10946 | 0.10946 | 0.10946 | 0.0 | 7.77 Comm | 0.049135 | 0.049135 | 0.049135 | 0.0 | 3.49 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.07 Other | | 0.1394 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 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 : 87464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87464 -1971.4954 -1971.4954 391.22097 -282.28907 422.15222 1033.7998 -1971.4954 0 87500 -1971.4956 -1971.4956 29.366962 32.179349 55.776963 0.14457495 -1971.4956 0 87600 -1971.4957 -1971.4957 -2.0690413 -0.24615491 -4.32757 -1.6333989 -1971.4957 0 87700 -1971.4957 -1971.4957 0.0061323655 -0.048904487 0.020081567 0.047220017 -1971.4957 0 87800 -1971.4957 -1971.4957 4.0786225e-06 -1.2633745e-06 1.4006426e-05 -5.0718426e-07 -1971.4957 0 87900 -1971.4957 -1971.4957 -1.4311327e-06 -3.5309979e-07 -1.6085089e-06 -2.3317894e-06 -1971.4957 0 87939 -1971.4957 -1971.4957 9.5999341e-08 1.2603452e-07 1.4324331e-07 1.8720192e-08 -1971.4957 0 Loop time of 0.978724 on 1 procs for 475 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 = -1971.49535117 -1971.49566549 -1971.49566549 Force two-norm initial, final = 1.04094 2.39294e-10 Force max component initial, final = 0.896472 1.24218e-10 Final line search alpha, max atom move = 1 1.24218e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73554 | 0.73554 | 0.73554 | 0.0 | 75.15 Neigh | 0.10748 | 0.10748 | 0.10748 | 0.0 | 10.98 Comm | 0.037481 | 0.037481 | 0.037481 | 0.0 | 3.83 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.08 Other | | 0.09732 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87939 -1971.4337 -1971.4337 366.43966 -261.75407 392.69372 968.37931 -1971.4337 0 88000 -1971.434 -1971.434 5.7746156 10.617565 15.155052 -8.4487694 -1971.434 0 88100 -1971.434 -1971.434 0.40868084 0.44925559 0.36919924 0.40758769 -1971.434 0 88200 -1971.434 -1971.434 -0.0034756959 -0.047796736 0.067348943 -0.029979294 -1971.434 0 88207 -1971.434 -1971.434 0.012288407 0.030433999 0.01546786 -0.009036638 -1971.434 0 Loop time of 0.589864 on 1 procs for 268 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.43372645 -1971.43400203 -1971.43400203 Force two-norm initial, final = 0.973658 3.08492e-05 Force max component initial, final = 0.839761 2.63926e-05 Final line search alpha, max atom move = 1 2.63926e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40931 | 0.40931 | 0.40931 | 0.0 | 69.39 Neigh | 0.10164 | 0.10164 | 0.10164 | 0.0 | 17.23 Comm | 0.023921 | 0.023921 | 0.023921 | 0.0 | 4.06 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.07 Other | | 0.05446 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 82 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 : 88207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88207 -1971.3764 -1971.3764 304.25909 -344.07921 361.21481 895.64167 -1971.3764 0 88300 -1971.3766 -1971.3766 -6.8926881 -13.720225 -12.322634 5.3647943 -1971.3766 0 88400 -1971.3766 -1971.3766 -1.1147035 -0.92057106 1.9567707 -4.3803102 -1971.3766 0 88500 -1971.3766 -1971.3766 0.35629756 -0.59893664 0.45295284 1.2148765 -1971.3766 0 88600 -1971.3766 -1971.3766 -0.0086110598 0.031750689 -0.020580057 -0.037003811 -1971.3766 0 88700 -1971.3766 -1971.3766 0.00017657957 0.00022895233 -0.00027963038 0.00058041676 -1971.3766 0 88800 -1971.3766 -1971.3766 -2.9196894e-06 5.1792039e-06 -4.6262867e-06 -9.3119855e-06 -1971.3766 0 88900 -1971.3766 -1971.3766 2.5518795e-08 1.4475304e-08 5.6229024e-08 5.8520565e-09 -1971.3766 0 88999 -1971.3766 -1971.3766 3.5137187e-08 -6.3265064e-09 9.997784e-08 1.1760228e-08 -1971.3766 0 Loop time of 1.52712 on 1 procs for 792 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 = -1971.37639757 -1971.37663392 -1971.37663392 Force two-norm initial, final = 0.924539 8.95253e-11 Force max component initial, final = 0.776701 8.67021e-11 Final line search alpha, max atom move = 1 8.67021e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2367 | 1.2367 | 1.2367 | 0.0 | 80.98 Neigh | 0.070817 | 0.070817 | 0.070817 | 0.0 | 4.64 Comm | 0.056348 | 0.056348 | 0.056348 | 0.0 | 3.69 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.08 Other | | 0.1618 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88999 -1971.3235 -1971.3235 315.01995 -222.15306 333.86494 833.34796 -1971.3235 0 89000 -1971.3235 -1971.3235 -219.76546 -312.3241 -167.91221 -179.06008 -1971.3235 0 89100 -1971.3237 -1971.3237 3.543969 0.60309504 4.0407676 5.9880445 -1971.3237 0 89200 -1971.3237 -1971.3237 -0.3195065 0.11887352 -0.5763621 -0.50103093 -1971.3237 0 89300 -1971.3237 -1971.3237 0.00043146342 0.0033292813 0.0043941738 -0.0064290648 -1971.3237 0 89400 -1971.3237 -1971.3237 7.5563899e-05 5.6294553e-05 6.5520759e-05 0.00010487638 -1971.3237 0 89500 -1971.3237 -1971.3237 -6.455742e-07 -1.6563699e-07 -1.3502524e-06 -4.2083318e-07 -1971.3237 0 89551 -1971.3237 -1971.3237 1.6083444e-08 2.1253608e-08 -7.5659981e-09 3.4562721e-08 -1971.3237 0 Loop time of 1.18655 on 1 procs for 552 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 = -1971.32352573 -1971.32373328 -1971.32373328 Force two-norm initial, final = 0.835985 7.00964e-11 Force max component initial, final = 0.722693 2.99733e-11 Final line search alpha, max atom move = 1 2.99733e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90341 | 0.90341 | 0.90341 | 0.0 | 76.14 Neigh | 0.1073 | 0.1073 | 0.1073 | 0.0 | 9.04 Comm | 0.043658 | 0.043658 | 0.043658 | 0.0 | 3.68 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.07 Other | | 0.1311 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89551 -1971.2752 -1971.2752 288.49438 -202.66426 304.38863 763.75878 -1971.2752 0 89600 -1971.2754 -1971.2754 6.2980153 -4.9947418 -4.0906866 27.979474 -1971.2754 0 89700 -1971.2754 -1971.2754 -2.8847516 -2.2744184 -2.3386358 -4.0412005 -1971.2754 0 89800 -1971.2754 -1971.2754 -0.00031454086 -0.0030718392 0.0013522044 0.00077601222 -1971.2754 0 89900 -1971.2754 -1971.2754 -7.748389e-05 -0.000179543 2.2073139e-06 -5.5115983e-05 -1971.2754 0 89960 -1971.2754 -1971.2754 -3.308208e-08 -2.7443118e-08 -1.1995229e-08 -5.9807892e-08 -1971.2754 0 Loop time of 1.06236 on 1 procs for 409 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 = -1971.27519865 -1971.27536983 -1971.27536983 Force two-norm initial, final = 0.765503 3.26395e-10 Force max component initial, final = 0.662358 6.71206e-11 Final line search alpha, max atom move = 1 6.71206e-11 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76598 | 0.76598 | 0.76598 | 0.0 | 72.10 Neigh | 0.12452 | 0.12452 | 0.12452 | 0.0 | 11.72 Comm | 0.087806 | 0.087806 | 0.087806 | 0.0 | 8.27 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.06 Other | | 0.08332 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 89960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89960 -1971.2313 -1971.2313 261.9279 -182.79388 275.0874 693.49018 -1971.2313 0 90000 -1971.2315 -1971.2315 -3.76663 3.9875211 -26.548338 11.260927 -1971.2315 0 90100 -1971.2315 -1971.2315 3.7262511 1.6332844 5.0526786 4.4927903 -1971.2315 0 90200 -1971.2315 -1971.2315 0.056106395 0.061966407 0.032459879 0.073892899 -1971.2315 0 90300 -1971.2315 -1971.2315 0.0014145332 0.0020691148 0.00062171731 0.0015527676 -1971.2315 0 90400 -1971.2315 -1971.2315 2.2124607e-07 3.0747216e-08 8.67235e-07 -2.3424402e-07 -1971.2315 0 90407 -1971.2315 -1971.2315 -8.1499693e-08 -1.1952e-07 -4.8306034e-08 -7.6673044e-08 -1971.2315 0 Loop time of 0.931289 on 1 procs for 447 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.23132771 -1971.23146878 -1971.23146878 Force two-norm initial, final = 0.694426 1.71839e-10 Force max component initial, final = 0.601429 1.03656e-10 Final line search alpha, max atom move = 1 1.03656e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68777 | 0.68777 | 0.68777 | 0.0 | 73.85 Neigh | 0.11405 | 0.11405 | 0.11405 | 0.0 | 12.25 Comm | 0.037113 | 0.037113 | 0.037113 | 0.0 | 3.99 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.08 Other | | 0.09142 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 88 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 : 90407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90407 -1971.192 -1971.192 235.04136 -163.05714 245.83525 622.34597 -1971.192 0 90500 -1971.1921 -1971.1921 8.5457499 -21.83825 -8.4912088 55.966708 -1971.1921 0 90600 -1971.1921 -1971.1921 -0.36693917 -1.4541852 0.18214303 0.17122465 -1971.1921 0 90700 -1971.1921 -1971.1921 0.0079474712 -0.05482745 0.042529576 0.036140288 -1971.1921 0 90800 -1971.1921 -1971.1921 -3.133786e-06 0.00019210949 -0.00021732063 1.5809787e-05 -1971.1921 0 90847 -1971.1921 -1971.1921 4.0409103e-07 -2.7308582e-06 -3.0944536e-06 7.0375849e-06 -1971.1921 0 Loop time of 0.949393 on 1 procs for 440 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 = -1971.19196505 -1971.19207863 -1971.19207863 Force two-norm initial, final = 0.622671 7.27024e-09 Force max component initial, final = 0.539737 6.10342e-09 Final line search alpha, max atom move = 1 6.10342e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68753 | 0.68753 | 0.68753 | 0.0 | 72.42 Neigh | 0.1299 | 0.1299 | 0.1299 | 0.0 | 13.68 Comm | 0.038356 | 0.038356 | 0.038356 | 0.0 | 4.04 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.08 Other | | 0.09277 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90847 -1971.1572 -1971.1572 207.8786 -143.44147 216.63306 550.44421 -1971.1572 0 90900 -1971.1572 -1971.1572 -6.4905234 -9.2141813 -5.3117905 -4.9455983 -1971.1572 0 91000 -1971.1572 -1971.1572 -1.4778582 -1.0503856 -2.0821927 -1.3009963 -1971.1572 0 91100 -1971.1572 -1971.1572 0.13404292 0.25171061 0.17159116 -0.021173021 -1971.1572 0 91200 -1971.1572 -1971.1572 0.0092796199 0.26977834 -0.014100782 -0.2278387 -1971.1572 0 91300 -1971.1572 -1971.1572 7.1052545e-06 -6.4855186e-05 9.2828519e-05 -6.6575695e-06 -1971.1572 0 91392 -1971.1572 -1971.1572 -1.0440369e-07 -1.3602781e-07 -3.5097284e-10 -1.7683228e-07 -1971.1572 0 Loop time of 1.09806 on 1 procs for 545 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 = -1971.15715244 -1971.15724126 -1971.15724126 Force two-norm initial, final = 0.55033 1.99535e-10 Force max component initial, final = 0.477386 1.53362e-10 Final line search alpha, max atom move = 1 1.53362e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84459 | 0.84459 | 0.84459 | 0.0 | 76.92 Neigh | 0.10225 | 0.10225 | 0.10225 | 0.0 | 9.31 Comm | 0.041875 | 0.041875 | 0.041875 | 0.0 | 3.81 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.07 Other | | 0.1084 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91392 -1971.1269 -1971.1269 180.48071 -123.9342 187.48039 477.89596 -1971.1269 0 91400 -1971.127 -1971.127 -67.693534 -29.125074 -111.10514 -62.850386 -1971.127 0 91500 -1971.127 -1971.127 -15.160694 -21.336987 -2.6739466 -21.471148 -1971.127 0 91600 -1971.127 -1971.127 -0.029804738 0.10169085 0.092877777 -0.28398284 -1971.127 0 91700 -1971.127 -1971.127 0.044125496 0.004634463 -0.0090455622 0.13678759 -1971.127 0 91731 -1971.127 -1971.127 0.045220148 -0.0021825793 0.012010556 0.12583247 -1971.127 0 Loop time of 0.717026 on 1 procs for 339 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 = -1971.12692557 -1971.12699251 -1971.12699251 Force two-norm initial, final = 0.477492 0.000145162 Force max component initial, final = 0.414472 0.000109132 Final line search alpha, max atom move = 1 0.000109132 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52161 | 0.52161 | 0.52161 | 0.0 | 72.75 Neigh | 0.093925 | 0.093925 | 0.093925 | 0.0 | 13.10 Comm | 0.03163 | 0.03163 | 0.03163 | 0.0 | 4.41 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.07 Other | | 0.06923 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91731 -1971.1013 -1971.1013 226.52579 -99.579192 195.43282 583.72375 -1971.1013 0 91800 -1971.1014 -1971.1014 4.9239657 15.722492 1.8863049 -2.8369001 -1971.1014 0 91900 -1971.1014 -1971.1014 -0.25474138 0.22906853 0.15811859 -1.1514113 -1971.1014 0 92000 -1971.1014 -1971.1014 -0.29313101 -0.68818453 -0.077263218 -0.11394529 -1971.1014 0 92100 -1971.1014 -1971.1014 -0.00046887724 -0.020743319 0.021253092 -0.0019164042 -1971.1014 0 92158 -1971.1014 -1971.1014 -9.7169691e-06 1.8411185e-06 -1.8336505e-06 -2.9158375e-05 -1971.1014 0 Loop time of 0.837414 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.10133218 -1971.10139388 -1971.10139388 Force two-norm initial, final = 0.552842 2.87745e-08 Force max component initial, final = 0.506261 2.52889e-08 Final line search alpha, max atom move = 1 2.52889e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65823 | 0.65823 | 0.65823 | 0.0 | 78.60 Neigh | 0.059623 | 0.059623 | 0.059623 | 0.0 | 7.12 Comm | 0.031777 | 0.031777 | 0.031777 | 0.0 | 3.79 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.07 Other | | 0.08706 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92158 -1971.0805 -1971.0805 161.74394 -82.537012 147.68798 420.08085 -1971.0805 0 92200 -1971.0805 -1971.0805 0.20374969 -8.9318533 14.827264 -5.284162 -1971.0805 0 92300 -1971.0805 -1971.0805 2.4107585 1.3431746 3.73111 2.157991 -1971.0805 0 92400 -1971.0805 -1971.0805 -0.050253518 -0.035438174 -0.15859082 0.043268443 -1971.0805 0 92500 -1971.0805 -1971.0805 -0.001232292 0.0034529853 -0.0026951869 -0.0044546742 -1971.0805 0 92600 -1971.0805 -1971.0805 -2.6289114e-07 -4.0575917e-07 -3.9725043e-06 3.5895901e-06 -1971.0805 0 92689 -1971.0805 -1971.0805 3.2855437e-07 -1.3667963e-07 5.6084499e-07 5.6149776e-07 -1971.0805 0 Loop time of 1.03416 on 1 procs for 531 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 = -1971.08045161 -1971.08048895 -1971.08048895 Force two-norm initial, final = 0.404547 7.1024e-10 Force max component initial, final = 0.364339 4.8699e-10 Final line search alpha, max atom move = 1 4.8699e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81535 | 0.81535 | 0.81535 | 0.0 | 78.84 Neigh | 0.07285 | 0.07285 | 0.07285 | 0.0 | 7.04 Comm | 0.039166 | 0.039166 | 0.039166 | 0.0 | 3.79 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.07 Other | | 0.1059 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92689 -1971.0642 -1971.0642 97.035966 -65.746887 100.12269 256.7321 -1971.0642 0 92700 -1971.0642 -1971.0642 -17.025273 -37.570569 -13.356385 -0.1488648 -1971.0642 0 92800 -1971.0642 -1971.0642 -5.5249156 -6.5174448 -4.3442488 -5.7130532 -1971.0642 0 92885 -1971.0642 -1971.0642 0.0073856459 0.043390414 -0.0052652489 -0.015968228 -1971.0642 0 Loop time of 0.400929 on 1 procs for 196 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.06422625 -1971.06424564 -1971.06424564 Force two-norm initial, final = 0.256206 4.0669e-05 Force max component initial, final = 0.222667 3.76334e-05 Final line search alpha, max atom move = 1 3.76334e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29458 | 0.29458 | 0.29458 | 0.0 | 73.48 Neigh | 0.052066 | 0.052066 | 0.052066 | 0.0 | 12.99 Comm | 0.015714 | 0.015714 | 0.015714 | 0.0 | 3.92 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.07 Other | | 0.03818 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92885 -1971.0527 -1971.0527 32.086469 -115.91547 52.497101 159.67778 -1971.0527 0 92900 -1971.0528 -1971.0528 -4.8955566 -6.1071806 -5.6543392 -2.9251499 -1971.0528 0 93000 -1971.0528 -1971.0528 0.59532616 0.039167904 -0.4717234 2.218534 -1971.0528 0 93100 -1971.0528 -1971.0528 -1.0507237 -1.0814985 -2.2293887 0.15871618 -1971.0528 0 93200 -1971.0528 -1971.0528 -0.012713561 -0.013893756 -0.022181564 -0.0020653626 -1971.0528 0 Loop time of 0.841207 on 1 procs for 315 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 = -1971.0527494 -1971.05275816 -1971.05275816 Force two-norm initial, final = 0.184043 3.11703e-05 Force max component initial, final = 0.138492 1.92385e-05 Final line search alpha, max atom move = 1 1.92385e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69676 | 0.69676 | 0.69676 | 0.0 | 82.83 Neigh | 0.020324 | 0.020324 | 0.020324 | 0.0 | 2.42 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 2.66 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.07 Other | | 0.1011 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93200 -1971.046 -1971.046 40.780672 -27.849737 42.032387 108.15937 -1971.046 0 93300 -1971.046 -1971.046 -1.0289815 2.6651616 -5.1517695 -0.60033649 -1971.046 0 93400 -1971.046 -1971.046 2.7304915 2.1012191 1.7181242 4.3721312 -1971.046 0 93500 -1971.046 -1971.046 -0.088471692 -0.27269026 0.44792764 -0.44065246 -1971.046 0 93600 -1971.046 -1971.046 -0.056008291 -0.076162717 -0.026961101 -0.064901054 -1971.046 0 93700 -1971.046 -1971.046 -0.00023543477 -0.00080326088 -0.00021789725 0.00031485382 -1971.046 0 93775 -1971.046 -1971.046 5.7553223e-07 4.876678e-07 5.7332838e-07 6.6560052e-07 -1971.046 0 Loop time of 1.29996 on 1 procs for 575 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 = -1971.04599447 -1971.04599792 -1971.04599792 Force two-norm initial, final = 0.107957 1.22558e-09 Force max component initial, final = 0.0938089 5.77289e-10 Final line search alpha, max atom move = 1 5.77289e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0879 | 1.0879 | 1.0879 | 0.0 | 83.69 Neigh | 0.050695 | 0.050695 | 0.050695 | 0.0 | 3.90 Comm | 0.044877 | 0.044877 | 0.044877 | 0.0 | 3.45 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.05 Other | | 0.1156 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93775 -1971.0439 -1971.0439 12.746808 -8.7249762 13.15129 33.81411 -1971.0439 0 93800 -1971.0439 -1971.0439 -1.012239 -0.76599212 -1.2892671 -0.98145793 -1971.0439 0 93815 -1971.0439 -1971.0439 -0.19964345 -0.20345073 -0.12941166 -0.26606794 -1971.0439 0 Loop time of 0.066747 on 1 procs for 40 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.04393212 -1971.04393245 -1971.04393245 Force two-norm initial, final = 0.0337921 0.000547189 Force max component initial, final = 0.0293278 0.000230767 Final line search alpha, max atom move = 1 0.000230767 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049454 | 0.049454 | 0.049454 | 0.0 | 74.09 Neigh | 0.008976 | 0.008976 | 0.008976 | 0.0 | 13.45 Comm | 0.0024891 | 0.0024891 | 0.0024891 | 0.0 | 3.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.06 Other | | 0.005768 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93815 -1971.0466 -1971.0466 -15.496372 10.163066 -15.858383 -40.793801 -1971.0466 0 93900 -1971.0466 -1971.0466 0.66239303 0.80015458 1.5296456 -0.34262106 -1971.0466 0 94000 -1971.0466 -1971.0466 0.031264331 0.092522229 -0.0031950547 0.0044658178 -1971.0466 0 94100 -1971.0466 -1971.0466 0.0013277645 0.00092735891 0.00058105119 0.0024748834 -1971.0466 0 94200 -1971.0466 -1971.0466 0.00011916924 0.00011881263 0.00012009998 0.00011859512 -1971.0466 0 94300 -1971.0466 -1971.0466 -2.0008799e-08 -7.4651154e-08 -3.8795196e-08 5.3419952e-08 -1971.0466 0 94400 -1971.0466 -1971.0466 1.0430377e-07 -3.3064059e-08 1.6376255e-07 1.8221281e-07 -1971.0466 0 94402 -1971.0466 -1971.0466 2.9339498e-09 1.0332057e-08 8.5441358e-09 -1.0074343e-08 -1971.0466 0 Loop time of 0.868686 on 1 procs for 587 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 = -1971.04656333 -1971.04656378 -1971.04656378 Force two-norm initial, final = 0.0405738 3.64907e-11 Force max component initial, final = 0.0353814 9.56402e-12 Final line search alpha, max atom move = 1 9.56402e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74255 | 0.74255 | 0.74255 | 0.0 | 85.48 Neigh | 0.0089433 | 0.0089433 | 0.0089433 | 0.0 | 1.03 Comm | 0.02979 | 0.02979 | 0.02979 | 0.0 | 3.43 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.07 Other | | 0.08667 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94402 -1971.0539 -1971.0539 -43.30582 29.450892 -44.590724 -114.77763 -1971.0539 0 94500 -1971.0539 -1971.0539 2.535871 6.598807 4.5429961 -3.5341902 -1971.0539 0 94600 -1971.0539 -1971.0539 0.03583933 0.10489205 -0.016691729 0.019317668 -1971.0539 0 94700 -1971.0539 -1971.0539 0.0017059756 6.9732034e-05 0.0055143025 -0.00046610778 -1971.0539 0 94800 -1971.0539 -1971.0539 -2.266843e-05 -5.1976842e-05 3.4732318e-06 -1.9501681e-05 -1971.0539 0 94886 -1971.0539 -1971.0539 -1.6357452e-08 -1.0633626e-09 4.5695448e-08 -9.3704441e-08 -1971.0539 0 Loop time of 1.14416 on 1 procs for 484 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 = -1971.05388577 -1971.05388961 -1971.05388961 Force two-norm initial, final = 0.114438 1.57038e-10 Force max component initial, final = 0.0995493 8.12721e-11 Final line search alpha, max atom move = 1 8.12721e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96939 | 0.96939 | 0.96939 | 0.0 | 84.72 Neigh | 0.013263 | 0.013263 | 0.013263 | 0.0 | 1.16 Comm | 0.03891 | 0.03891 | 0.03891 | 0.0 | 3.40 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.04 Other | | 0.122 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94886 -1971.066 -1971.066 -34.566049 117.46084 -54.992792 -166.1662 -1971.066 0 94900 -1971.066 -1971.066 10.693296 60.244879 -43.253325 15.088334 -1971.066 0 95000 -1971.066 -1971.066 -1.2313846 -2.3617189 -1.1535527 -0.17888219 -1971.066 0 95100 -1971.066 -1971.066 -0.60280517 -0.084119172 -0.69498924 -1.0293071 -1971.066 0 95200 -1971.066 -1971.066 -0.085352555 -0.15767262 -0.022610103 -0.075774938 -1971.066 0 95300 -1971.066 -1971.066 -5.7346129e-05 -5.9253868e-05 -6.9453793e-05 -4.3330726e-05 -1971.066 0 95379 -1971.066 -1971.066 3.7051842e-08 4.4698988e-08 5.1669719e-08 1.4786819e-08 -1971.066 0 Loop time of 1.00676 on 1 procs for 493 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.06595027 -1971.06595961 -1971.06595961 Force two-norm initial, final = 0.18996 7.30588e-11 Force max component initial, final = 0.144119 4.48142e-11 Final line search alpha, max atom move = 1 4.48142e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81724 | 0.81724 | 0.81724 | 0.0 | 81.18 Neigh | 0.026416 | 0.026416 | 0.026416 | 0.0 | 2.62 Comm | 0.04199 | 0.04199 | 0.04199 | 0.0 | 4.17 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.05 Other | | 0.1204 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95379 -1971.0827 -1971.0827 -99.361935 67.230639 -102.45209 -262.86435 -1971.0827 0 95400 -1971.0828 -1971.0828 -8.0023783 -4.3730902 -6.0733519 -13.560693 -1971.0828 0 95500 -1971.0828 -1971.0828 0.032657631 -0.18958358 0.1750057 0.11255077 -1971.0828 0 95600 -1971.0828 -1971.0828 0.013150463 0.010616014 0.014034985 0.014800389 -1971.0828 0 95700 -1971.0828 -1971.0828 6.9440888e-05 -0.00021943988 0.0002647037 0.00016305885 -1971.0828 0 95785 -1971.0828 -1971.0828 3.0291938e-08 2.4312854e-07 -1.0307502e-07 -4.9177701e-08 -1971.0828 0 Loop time of 0.968239 on 1 procs for 406 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 = -1971.08274679 -1971.08276702 -1971.08276702 Force two-norm initial, final = 0.262191 4.37217e-10 Force max component initial, final = 0.227987 2.10868e-10 Final line search alpha, max atom move = 1 2.10868e-10 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80967 | 0.80967 | 0.80967 | 0.0 | 83.62 Neigh | 0.035331 | 0.035331 | 0.035331 | 0.0 | 3.65 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 2.63 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.06 Other | | 0.09708 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95785 -1971.1042 -1971.1042 -127.07727 86.371252 -131.2853 -336.31777 -1971.1042 0 95800 -1971.1042 -1971.1042 5.4223004 -44.177002 92.564403 -32.120499 -1971.1042 0 95900 -1971.1042 -1971.1042 -1.3289433 -0.77682859 -3.6711892 0.46118776 -1971.1042 0 96000 -1971.1042 -1971.1042 0.00055598054 -0.0059301167 -0.0025862051 0.010184263 -1971.1042 0 96100 -1971.1042 -1971.1042 5.3076888e-08 1.0634901e-08 -4.3574929e-08 1.9217069e-07 -1971.1042 0 96177 -1971.1042 -1971.1042 -5.7003906e-08 -6.9048872e-08 -4.8665235e-08 -5.3297611e-08 -1971.1042 0 Loop time of 0.791888 on 1 procs for 392 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 = -1971.10420127 -1971.10423444 -1971.10423444 Force two-norm initial, final = 0.335605 9.42205e-11 Force max component initial, final = 0.291693 5.98865e-11 Final line search alpha, max atom move = 1 5.98865e-11 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6043 | 0.6043 | 0.6043 | 0.0 | 76.31 Neigh | 0.074414 | 0.074414 | 0.074414 | 0.0 | 9.40 Comm | 0.039405 | 0.039405 | 0.039405 | 0.0 | 4.98 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.06 Other | | 0.07321 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 96177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96177 -1971.1303 -1971.1303 -154.63169 105.55633 -160.11994 -409.33147 -1971.1303 0 96200 -1971.1303 -1971.1303 -82.412426 -82.642211 -91.33214 -73.262926 -1971.1303 0 96300 -1971.1303 -1971.1303 0.24093942 1.0551784 0.60593711 -0.93829719 -1971.1303 0 96400 -1971.1303 -1971.1303 0.0047686101 0.02366888 -0.018795462 0.0094324119 -1971.1303 0 96500 -1971.1303 -1971.1303 -1.2436321e-05 3.1539003e-05 -4.8771646e-05 -2.0076321e-05 -1971.1303 0 96600 -1971.1303 -1971.1303 3.4755328e-08 2.6956189e-07 6.7483516e-08 -2.3277943e-07 -1971.1303 0 96700 -1971.1303 -1971.1303 1.5986345e-08 8.597593e-09 -3.9950906e-08 7.9312349e-08 -1971.1303 0 96716 -1971.1303 -1971.1303 -2.0235438e-08 1.2861641e-08 -4.167028e-08 -3.1897673e-08 -1971.1303 0 Loop time of 1.42616 on 1 procs for 539 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 = -1971.13029242 -1971.13034163 -1971.13034163 Force two-norm initial, final = 0.408664 5.35905e-11 Force max component initial, final = 0.355016 3.61407e-11 Final line search alpha, max atom move = 1 3.61407e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 79.16 Neigh | 0.059853 | 0.059853 | 0.059853 | 0.0 | 4.20 Comm | 0.034572 | 0.034572 | 0.034572 | 0.0 | 2.42 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Other | | 0.2018 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96716 -1971.161 -1971.161 -181.99102 124.79882 -188.95981 -481.81206 -1971.161 0 96800 -1971.1611 -1971.1611 8.2753489 3.4216992 17.481175 3.923173 -1971.1611 0 96900 -1971.1611 -1971.1611 -1.1206492 -2.7599135 0.1607134 -0.76274742 -1971.1611 0 97000 -1971.1611 -1971.1611 0.50963946 0.45230584 0.70631372 0.37029881 -1971.1611 0 97071 -1971.1611 -1971.1611 0.15893149 -0.098768532 1.2667453 -0.69118233 -1971.1611 0 Loop time of 0.933661 on 1 procs for 355 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 = -1971.16099509 -1971.16106336 -1971.16106336 Force two-norm initial, final = 0.481295 0.0012668 Force max component initial, final = 0.417875 0.00109864 Final line search alpha, max atom move = 1 0.00109864 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7387 | 0.7387 | 0.7387 | 0.0 | 79.12 Neigh | 0.11079 | 0.11079 | 0.11079 | 0.0 | 11.87 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 2.57 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.05 Other | | 0.05958 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97071 -1971.1963 -1971.1963 -208.96007 144.01248 -216.54062 -554.35207 -1971.1963 0 97100 -1971.1964 -1971.1964 5.5230199 8.7054143 10.000495 -2.1368496 -1971.1964 0 97200 -1971.1964 -1971.1964 -3.9665355 0.12178154 -4.1510934 -7.8702946 -1971.1964 0 97300 -1971.1964 -1971.1964 0.46936967 1.1285572 -0.781562 1.0611138 -1971.1964 0 97400 -1971.1964 -1971.1964 0.46087352 0.55562786 0.48990199 0.33709073 -1971.1964 0 97500 -1971.1964 -1971.1964 0.00030183945 -9.2698942e-05 0.00024921714 0.00074900015 -1971.1964 0 97600 -1971.1964 -1971.1964 -1.3937958e-06 1.6385329e-06 -4.0274844e-06 -1.792436e-06 -1971.1964 0 97688 -1971.1964 -1971.1964 2.3619339e-09 1.6215384e-08 2.372061e-09 -1.1501643e-08 -1971.1964 0 Loop time of 0.995399 on 1 procs for 617 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 = -1971.19627876 -1971.19636911 -1971.19636911 Force two-norm initial, final = 0.55355 3.65017e-11 Force max component initial, final = 0.480784 1.40632e-11 Final line search alpha, max atom move = 1 1.40632e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79611 | 0.79611 | 0.79611 | 0.0 | 79.98 Neigh | 0.066011 | 0.066011 | 0.066011 | 0.0 | 6.63 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 3.75 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.08 Other | | 0.09497 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 97688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97688 -1971.2361 -1971.2361 -235.97948 163.50798 -246.66678 -624.77963 -1971.2361 0 97700 -1971.2362 -1971.2362 -16.322714 -14.649998 -22.923344 -11.3948 -1971.2362 0 97800 -1971.2362 -1971.2362 -1.1312856 3.5684351 -1.9331749 -5.029117 -1971.2362 0 97900 -1971.2362 -1971.2362 -0.95089894 -2.7713803 0.62811389 -0.70943036 -1971.2362 0 98000 -1971.2362 -1971.2362 0.14296291 0.14380875 0.25887754 0.02620244 -1971.2362 0 98100 -1971.2362 -1971.2362 0.00062600401 0.00028203069 -0.00028693513 0.0018829165 -1971.2362 0 98200 -1971.2362 -1971.2362 9.622184e-06 6.4664796e-06 2.6428956e-05 -4.0288832e-06 -1971.2362 0 98276 -1971.2362 -1971.2362 -3.6537035e-09 -1.5659287e-07 -1.0435466e-07 2.4998642e-07 -1971.2362 0 Loop time of 1.17106 on 1 procs for 588 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 = -1971.23610761 -1971.23622269 -1971.23622269 Force two-norm initial, final = 0.624962 2.8615e-10 Force max component initial, final = 0.541858 2.16808e-10 Final line search alpha, max atom move = 1 2.16808e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9487 | 0.9487 | 0.9487 | 0.0 | 81.01 Neigh | 0.077796 | 0.077796 | 0.077796 | 0.0 | 6.64 Comm | 0.051754 | 0.051754 | 0.051754 | 0.0 | 4.42 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.06 Other | | 0.09197 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 98276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98276 -1971.2804 -1971.2804 -262.53106 183.00078 -275.53735 -695.05662 -1971.2804 0 98300 -1971.2806 -1971.2806 -28.896907 -63.155513 -30.85013 7.3149216 -1971.2806 0 98400 -1971.2806 -1971.2806 -3.7779439 6.3563688 12.431855 -30.122056 -1971.2806 0 98500 -1971.2806 -1971.2806 1.091319 -0.10217622 1.669471 1.7066623 -1971.2806 0 98600 -1971.2806 -1971.2806 -0.0050932422 0.10588308 -0.068888781 -0.05227403 -1971.2806 0 98700 -1971.2806 -1971.2806 -1.5714846e-05 6.3941088e-05 -0.00013666406 2.5578437e-05 -1971.2806 0 98800 -1971.2806 -1971.2806 7.8284681e-08 4.4040267e-08 1.2191399e-07 6.8899788e-08 -1971.2806 0 98817 -1971.2806 -1971.2806 -3.1545734e-07 -8.9686559e-08 -4.2542325e-07 -4.3126222e-07 -1971.2806 0 Loop time of 0.961423 on 1 procs for 541 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 = -1971.28043919 -1971.2805818 -1971.2805818 Force two-norm initial, final = 0.695832 6.66269e-10 Force max component initial, final = 0.6028 3.7402e-10 Final line search alpha, max atom move = 1 3.7402e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7318 | 0.7318 | 0.7318 | 0.0 | 76.12 Neigh | 0.10647 | 0.10647 | 0.10647 | 0.0 | 11.07 Comm | 0.03456 | 0.03456 | 0.03456 | 0.0 | 3.59 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.07 Other | | 0.08771 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 98817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98817 -1971.3292 -1971.3292 -325.57303 123.08311 -312.66492 -787.13728 -1971.3292 0 98900 -1971.3294 -1971.3294 -9.971258 -2.8050377 5.2060691 -32.314805 -1971.3294 0 99000 -1971.3294 -1971.3294 1.3640391 1.0796856 0.087958404 2.9244734 -1971.3294 0 99100 -1971.3294 -1971.3294 0.32660075 -0.14723287 0.6493073 0.47772781 -1971.3294 0 99200 -1971.3294 -1971.3294 -0.00075583111 0.00052375774 -0.00098255239 -0.0018086987 -1971.3294 0 99300 -1971.3294 -1971.3294 1.6360299e-06 2.0934744e-05 -3.5293537e-05 1.9266883e-05 -1971.3294 0 99400 -1971.3294 -1971.3294 4.3153353e-07 -4.2681645e-07 -6.0305328e-07 2.3244703e-06 -1971.3294 0 99446 -1971.3294 -1971.3294 2.3188307e-07 3.5521965e-07 2.1992159e-07 1.2050797e-07 -1971.3294 0 Loop time of 1.08281 on 1 procs for 629 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 = -1971.32923441 -1971.32941221 -1971.32941221 Force two-norm initial, final = 0.773489 3.79251e-10 Force max component initial, final = 0.682647 3.08059e-10 Final line search alpha, max atom move = 1 3.08059e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84655 | 0.84655 | 0.84655 | 0.0 | 78.18 Neigh | 0.094788 | 0.094788 | 0.094788 | 0.0 | 8.75 Comm | 0.040307 | 0.040307 | 0.040307 | 0.0 | 3.72 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.08 Other | | 0.1001 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 99446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99446 -1971.3826 -1971.3826 -351.8761 180.32808 -352.10815 -883.84824 -1971.3826 0 99500 -1971.3828 -1971.3828 31.103453 34.76703 38.635341 19.907986 -1971.3828 0 99600 -1971.3829 -1971.3829 -1.7071058 -1.2192448 -1.2989543 -2.6031184 -1971.3829 0 99700 -1971.3829 -1971.3829 0.053262918 0.0061120844 0.035214316 0.11846236 -1971.3829 0 99800 -1971.3829 -1971.3829 -0.0083295179 -0.0090538215 -0.01506402 -0.00087071248 -1971.3829 0 99900 -1971.3829 -1971.3829 -0.00013715592 0.001913598 -0.0015907754 -0.00073429033 -1971.3829 0 99995 -1971.3829 -1971.3829 8.4690606e-08 -1.2365895e-06 -6.9152363e-08 1.5598137e-06 -1971.3829 0 Loop time of 0.890472 on 1 procs for 549 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 = -1971.38264164 -1971.38285575 -1971.38285575 Force two-norm initial, final = 0.872834 1.86609e-09 Force max component initial, final = 0.766506 1.35273e-09 Final line search alpha, max atom move = 1 1.35273e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69013 | 0.69013 | 0.69013 | 0.0 | 77.50 Neigh | 0.085723 | 0.085723 | 0.085723 | 0.0 | 9.63 Comm | 0.032778 | 0.032778 | 0.032778 | 0.0 | 3.68 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.07 Other | | 0.08108 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99995 -1971.4405 -1971.4405 -303.97473 343.31161 -360.51721 -894.71859 -1971.4405 0 100000 -1971.4407 -1971.4407 -284.0145 71.290544 -625.10937 -298.22468 -1971.4407 0 100100 -1971.4408 -1971.4408 0.8282148 5.580163 -1.4811595 -1.6143591 -1971.4408 0 100160 -1971.4408 -1971.4408 0.57936924 0.51397727 0.43249907 0.79163139 -1971.4408 0 Loop time of 0.33719 on 1 procs for 165 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.44053852 -1971.44077628 -1971.44077628 Force two-norm initial, final = 0.923268 0.00112941 Force max component initial, final = 0.775917 0.000686521 Final line search alpha, max atom move = 1 0.000686521 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21682 | 0.21682 | 0.21682 | 0.0 | 64.30 Neigh | 0.079671 | 0.079671 | 0.079671 | 0.0 | 23.63 Comm | 0.013823 | 0.013823 | 0.013823 | 0.0 | 4.10 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.07 Other | | 0.02661 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 100160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100160 -1971.5027 -1971.5027 -365.09746 261.20336 -391.03213 -965.46362 -1971.5027 0 100200 -1971.503 -1971.503 -22.454941 65.061461 -27.408592 -105.01769 -1971.503 0 100300 -1971.503 -1971.503 2.4613882 1.5437853 3.1721912 2.668188 -1971.503 0 100371 -1971.503 -1971.503 0.56572551 0.47165247 0.64754734 0.57797671 -1971.503 0 Loop time of 0.423641 on 1 procs for 211 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 = -1971.50269776 -1971.50297558 -1971.50297558 Force two-norm initial, final = 0.97053 0.000902426 Force max component initial, final = 0.837253 0.000561545 Final line search alpha, max atom move = 1 0.000561545 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28529 | 0.28529 | 0.28529 | 0.0 | 67.34 Neigh | 0.08559 | 0.08559 | 0.08559 | 0.0 | 20.20 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 4.04 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.08 Other | | 0.03523 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 100371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100371 -1971.569 -1971.569 -389.43426 281.34921 -419.73652 -1029.9155 -1971.569 0 100400 -1971.5693 -1971.5693 8.4046301 44.370344 -30.583251 11.426797 -1971.5693 0 100500 -1971.5694 -1971.5694 0.5719037 0.32310572 0.20597047 1.1866349 -1971.5694 0 100600 -1971.5694 -1971.5694 0.12585154 -0.46288702 0.076550596 0.76389104 -1971.5694 0 100700 -1971.5694 -1971.5694 -0.037728725 -0.042996591 -0.056595299 -0.013594285 -1971.5694 0 100800 -1971.5694 -1971.5694 -0.010866311 -0.026010128 -0.030420617 0.023831813 -1971.5694 0 100900 -1971.5694 -1971.5694 -0.0093509935 -0.0085183959 -0.0056007888 -0.013933796 -1971.5694 0 101000 -1971.5694 -1971.5694 -0.0002565358 0.0076652086 -0.0030766852 -0.0053581308 -1971.5694 0 101100 -1971.5694 -1971.5694 0.00011730668 0.00075538656 0.0012589973 -0.0016624638 -1971.5694 0 101200 -1971.5694 -1971.5694 -1.7684142e-06 -9.5987137e-08 -4.0320891e-06 -1.1771665e-06 -1971.5694 0 101300 -1971.5694 -1971.5694 1.5896135e-07 -1.436268e-08 3.8911563e-07 1.021311e-07 -1971.5694 0 101329 -1971.5694 -1971.5694 -8.2529817e-08 -2.4492239e-07 1.5171282e-08 -1.7838344e-08 -1971.5694 0 Loop time of 1.61732 on 1 procs for 958 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 = -1971.56904393 -1971.56936484 -1971.56936484 Force two-norm initial, final = 1.03675 2.50781e-10 Force max component initial, final = 0.893126 2.12386e-10 Final line search alpha, max atom move = 1 2.12386e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3435 | 1.3435 | 1.3435 | 0.0 | 83.07 Neigh | 0.058882 | 0.058882 | 0.058882 | 0.0 | 3.64 Comm | 0.066405 | 0.066405 | 0.066405 | 0.0 | 4.11 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.02 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.07 Other | | 0.147 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 101329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101329 -1971.6397 -1971.6397 -451.05195 249.13053 -457.7369 -1144.5495 -1971.6397 0 101400 -1971.6401 -1971.6401 4.0195341 -6.6561341 6.1729797 12.541757 -1971.6401 0 101500 -1971.6401 -1971.6401 0.12673938 -0.27393719 0.012890833 0.64126448 -1971.6401 0 101600 -1971.6401 -1971.6401 0.00024832478 0.0032627467 -0.0019570338 -0.00056073847 -1971.6401 0 101700 -1971.6401 -1971.6401 5.0097562e-07 2.0118359e-07 7.5063328e-07 5.5111e-07 -1971.6401 0 101740 -1971.6401 -1971.6401 -8.3972359e-08 5.6034105e-07 5.2803611e-07 -1.3402942e-06 -1971.6401 0 Loop time of 0.72574 on 1 procs for 411 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 = -1971.63969978 -1971.640067 -1971.640067 Force two-norm initial, final = 1.1337 1.36212e-09 Force max component initial, final = 0.99251 1.16226e-09 Final line search alpha, max atom move = 1 1.16226e-09 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54201 | 0.54201 | 0.54201 | 0.0 | 74.68 Neigh | 0.090185 | 0.090185 | 0.090185 | 0.0 | 12.43 Comm | 0.027321 | 0.027321 | 0.027321 | 0.0 | 3.76 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.07 Other | | 0.06564 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 101740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101740 -1971.7144 -1971.7144 -419.00919 365.19017 -478.46709 -1143.7506 -1971.7144 0 101800 -1971.7148 -1971.7148 25.273491 54.87215 -1.551746 22.500068 -1971.7148 0 101900 -1971.7148 -1971.7148 0.2169489 -3.9445321 1.4084644 3.1869144 -1971.7148 0 102000 -1971.7148 -1971.7148 -0.042266292 -0.041566607 -0.060469312 -0.024762958 -1971.7148 0 102100 -1971.7148 -1971.7148 -2.6501755e-05 -2.6516395e-05 -2.6586336e-05 -2.6402534e-05 -1971.7148 0 102200 -1971.7148 -1971.7148 -2.1872061e-08 -2.0653215e-08 -7.2990076e-08 2.8027109e-08 -1971.7148 0 102245 -1971.7148 -1971.7148 1.7624771e-08 3.92642e-08 9.5014124e-10 1.2659971e-08 -1971.7148 0 Loop time of 0.890582 on 1 procs for 505 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 = -1971.71440677 -1971.71480025 -1971.71480025 Force two-norm initial, final = 1.16733 4.43133e-11 Force max component initial, final = 0.991791 3.40463e-11 Final line search alpha, max atom move = 1 3.40463e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67798 | 0.67798 | 0.67798 | 0.0 | 76.13 Neigh | 0.093603 | 0.093603 | 0.093603 | 0.0 | 10.51 Comm | 0.034155 | 0.034155 | 0.034155 | 0.0 | 3.84 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.07 Other | | 0.08406 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102245 -1971.793 -1971.793 -459.7468 341.87055 -507.28761 -1213.8234 -1971.793 0 102300 -1971.7934 -1971.7934 16.76711 -5.0605823 20.736684 34.625228 -1971.7934 0 102400 -1971.7934 -1971.7934 0.096292702 0.5748208 -0.41953483 0.13359214 -1971.7934 0 102500 -1971.7934 -1971.7934 -0.33846859 -0.40025057 -0.14282691 -0.47232831 -1971.7934 0 102600 -1971.7934 -1971.7934 0.088430275 0.087872008 0.093890727 0.083528091 -1971.7934 0 102700 -1971.7934 -1971.7934 0.00082885544 0.00033200975 0.0010282649 0.0011262916 -1971.7934 0 102800 -1971.7934 -1971.7934 5.1136877e-07 8.2311186e-07 -1.0770536e-07 8.1869982e-07 -1971.7934 0 102822 -1971.7934 -1971.7934 3.4641073e-07 -7.6466198e-07 9.6811011e-07 8.3578405e-07 -1971.7934 0 Loop time of 0.981663 on 1 procs for 577 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 = -1971.79299861 -1971.79343792 -1971.79343792 Force two-norm initial, final = 1.22788 1.33445e-09 Force max component initial, final = 1.05253 8.39448e-10 Final line search alpha, max atom move = 1 8.39448e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76474 | 0.76474 | 0.76474 | 0.0 | 77.90 Neigh | 0.085174 | 0.085174 | 0.085174 | 0.0 | 8.68 Comm | 0.037372 | 0.037372 | 0.037372 | 0.0 | 3.81 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.08 Other | | 0.09338 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 102822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102822 -1971.8754 -1971.8754 -444.52518 422.7441 -536.08168 -1220.2379 -1971.8754 0 102900 -1971.8759 -1971.8759 0.12192656 3.1343412 29.022122 -31.790684 -1971.8759 0 103000 -1971.8759 -1971.8759 0.27945849 -0.18536241 0.34040237 0.6833355 -1971.8759 0 103100 -1971.8759 -1971.8759 0.26935074 0.35182464 0.66387414 -0.20764657 -1971.8759 0 103200 -1971.8759 -1971.8759 0.0073965758 -0.25751744 0.10126256 0.17844461 -1971.8759 0 103300 -1971.8759 -1971.8759 -0.00024196898 -0.00067408744 -0.00079962533 0.00074780583 -1971.8759 0 103400 -1971.8759 -1971.8759 4.6476358e-07 5.4626847e-07 1.2706926e-06 -4.2267036e-07 -1971.8759 0 103402 -1971.8759 -1971.8759 2.6865133e-08 9.449954e-09 -9.8942776e-09 8.1039724e-08 -1971.8759 0 Loop time of 0.94884 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 = -1971.87540707 -1971.87587675 -1971.87587675 Force two-norm initial, final = 1.26455 2.05178e-10 Force max component initial, final = 1.05806 7.02695e-11 Final line search alpha, max atom move = 1 7.02695e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74676 | 0.74676 | 0.74676 | 0.0 | 78.70 Neigh | 0.078485 | 0.078485 | 0.078485 | 0.0 | 8.27 Comm | 0.034714 | 0.034714 | 0.034714 | 0.0 | 3.66 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.07 Other | | 0.08801 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103402 -1971.9614 -1971.9614 -501.92733 383.65309 -564.70241 -1324.7327 -1971.9614 0 103500 -1971.962 -1971.962 -38.196323 -20.449619 -50.054421 -44.08493 -1971.962 0 103600 -1971.962 -1971.962 -0.084387078 -0.33843536 -0.50767334 0.59294747 -1971.962 0 103700 -1971.962 -1971.962 -0.0025576269 -0.10741602 -0.051296682 0.15103982 -1971.962 0 103800 -1971.962 -1971.962 -6.4706512e-05 -0.00031091243 0.0002340543 -0.00011726141 -1971.962 0 103900 -1971.962 -1971.962 -2.458643e-07 -4.7729712e-07 -3.1313863e-07 5.2842861e-08 -1971.962 0 104000 -1971.962 -1971.962 -4.5453524e-08 -2.2415812e-08 -3.4243415e-08 -7.9701345e-08 -1971.962 0 104005 -1971.962 -1971.962 -1.5310131e-08 -1.6272696e-07 5.9258471e-08 5.7538099e-08 -1971.962 0 Loop time of 0.995308 on 1 procs for 603 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 = -1971.96144003 -1971.96196517 -1971.96196517 Force two-norm initial, final = 1.34585 1.67385e-10 Force max component initial, final = 1.14864 1.4109e-10 Final line search alpha, max atom move = 1 1.4109e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78464 | 0.78464 | 0.78464 | 0.0 | 78.83 Neigh | 0.079263 | 0.079263 | 0.079263 | 0.0 | 7.96 Comm | 0.037171 | 0.037171 | 0.037171 | 0.0 | 3.73 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.09 Other | | 0.09319 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 104005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104005 -1972.0509 -1972.0509 -521.46833 405.07257 -593.31768 -1376.1599 -1972.0509 0 104100 -1972.0515 -1972.0515 -18.093292 -35.055207 -23.856041 4.6313708 -1972.0515 0 104200 -1972.0515 -1972.0515 -0.017304044 0.097874798 -0.099744564 -0.050042365 -1972.0515 0 104214 -1972.0515 -1972.0515 -0.038311669 -0.024503512 0.13777642 -0.22820791 -1972.0515 0 Loop time of 0.712186 on 1 procs for 209 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 = -1972.05093145 -1972.05149933 -1972.05149933 Force two-norm initial, final = 1.4017 0.000480154 Force max component initial, final = 1.19319 0.000197868 Final line search alpha, max atom move = 1 0.000197868 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4018 | 0.4018 | 0.4018 | 0.0 | 56.42 Neigh | 0.2313 | 0.2313 | 0.2313 | 0.0 | 32.48 Comm | 0.031103 | 0.031103 | 0.031103 | 0.0 | 4.37 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.04 Other | | 0.04766 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 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 : 104214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104214 -1972.1437 -1972.1437 -539.96182 426.71957 -621.67926 -1424.9258 -1972.1437 0 104300 -1972.1443 -1972.1443 -13.554111 -47.401366 1.4479582 5.2910754 -1972.1443 0 104400 -1972.1443 -1972.1443 0.18583709 -0.12271379 0.57895855 0.1012665 -1972.1443 0 104500 -1972.1443 -1972.1443 -0.011545235 0.0042412432 -0.025292672 -0.013584277 -1972.1443 0 104600 -1972.1443 -1972.1443 9.1600271e-05 0.00019471857 0.00018631134 -0.0001062291 -1972.1443 0 104689 -1972.1443 -1972.1443 -6.1917109e-07 -8.1155355e-07 -6.6057223e-07 -3.8538748e-07 -1972.1443 0 Loop time of 1.22321 on 1 procs for 475 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 = -1972.14369539 -1972.14430368 -1972.14430368 Force two-norm initial, final = 1.45533 9.68032e-10 Force max component initial, final = 1.23544 7.036e-10 Final line search alpha, max atom move = 1 7.036e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91595 | 0.91595 | 0.91595 | 0.0 | 74.88 Neigh | 0.12262 | 0.12262 | 0.12262 | 0.0 | 10.02 Comm | 0.073798 | 0.073798 | 0.073798 | 0.0 | 6.03 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.06 Other | | 0.11 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104689 -1972.2395 -1972.2395 -557.16232 448.65197 -650.13155 -1470.0074 -1972.2395 0 104700 -1972.24 -1972.24 178.67419 777.90464 -435.62491 193.74285 -1972.24 0 104800 -1972.2402 -1972.2402 -2.3406052 0.32698393 -15.405314 8.0565145 -1972.2402 0 104900 -1972.2402 -1972.2402 -2.3914046 2.5356895 1.6806786 -11.390582 -1972.2402 0 105000 -1972.2402 -1972.2402 0.4272241 0.75351811 0.63621002 -0.10805582 -1972.2402 0 105100 -1972.2402 -1972.2402 0.0025374675 0.0017392065 0.0037621621 0.0021110341 -1972.2402 0 105200 -1972.2402 -1972.2402 -9.4471541e-05 -0.00020326381 -2.1940432e-05 -5.821038e-05 -1972.2402 0 105300 -1972.2402 -1972.2402 -2.2825147e-07 -9.0250049e-07 1.7146029e-07 4.6285799e-08 -1972.2402 0 105320 -1972.2402 -1972.2402 1.9008592e-08 5.7615441e-08 6.9469684e-08 -7.0059348e-08 -1972.2402 0 Loop time of 1.27628 on 1 procs for 631 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 = -1972.23953318 -1972.24018407 -1972.24018407 Force two-norm initial, final = 1.50621 1.18231e-10 Force max component initial, final = 1.27448 6.07413e-11 Final line search alpha, max atom move = 1 6.07413e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96471 | 0.96471 | 0.96471 | 0.0 | 75.59 Neigh | 0.14058 | 0.14058 | 0.14058 | 0.0 | 11.01 Comm | 0.070857 | 0.070857 | 0.070857 | 0.0 | 5.55 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.09912 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 128 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 : 105320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105320 -1972.3382 -1972.3382 -573.10081 470.82809 -678.25941 -1511.8711 -1972.3382 0 105400 -1972.3389 -1972.3389 7.3489169 94.034824 -98.357812 26.369738 -1972.3389 0 105500 -1972.3389 -1972.3389 2.7476477 3.3390899 15.079407 -10.175554 -1972.3389 0 105600 -1972.3389 -1972.3389 0.36901738 0.23432943 -0.015577964 0.88830067 -1972.3389 0 105611 -1972.3389 -1972.3389 0.045048051 0.12431683 0.090764441 -0.079937115 -1972.3389 0 Loop time of 0.793062 on 1 procs for 291 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 = -1972.33823615 -1972.33892628 -1972.33892628 Force two-norm initial, final = 1.55444 0.000162428 Force max component initial, final = 1.31074 0.000107773 Final line search alpha, max atom move = 1 0.000107773 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52354 | 0.52354 | 0.52354 | 0.0 | 66.01 Neigh | 0.18152 | 0.18152 | 0.18152 | 0.0 | 22.89 Comm | 0.040943 | 0.040943 | 0.040943 | 0.0 | 5.16 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.05 Other | | 0.04663 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 126 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 : 105611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105611 -1972.4396 -1972.4396 -624.40349 479.5466 -780.23109 -1572.526 -1972.4396 0 105700 -1972.4403 -1972.4403 -36.967796 -112.94396 -21.785939 23.826514 -1972.4403 0 105800 -1972.4403 -1972.4403 1.4625108 8.9408588 1.75065 -6.3039764 -1972.4403 0 105900 -1972.4403 -1972.4403 0.00023965125 0.029147945 -0.018961397 -0.0094675947 -1972.4403 0 106000 -1972.4403 -1972.4403 -3.3038295e-06 -3.3885007e-06 -2.0217949e-06 -4.5011931e-06 -1972.4403 0 106094 -1972.4403 -1972.4403 -3.8065683e-09 -1.7454938e-08 -1.1877697e-08 1.7912931e-08 -1972.4403 0 Loop time of 1.26162 on 1 procs for 483 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 = -1972.43956962 -1972.44030827 -1972.44030827 Force two-norm initial, final = 1.63894 3.20978e-11 Force max component initial, final = 1.36328 1.55294e-11 Final line search alpha, max atom move = 1 1.55294e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89404 | 0.89404 | 0.89404 | 0.0 | 70.86 Neigh | 0.15465 | 0.15465 | 0.15465 | 0.0 | 12.26 Comm | 0.053102 | 0.053102 | 0.053102 | 0.0 | 4.21 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.06 Other | | 0.159 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 106094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106094 -1972.5433 -1972.5433 -600.75217 516.09763 -734.15373 -1584.2004 -1972.5433 0 106100 -1972.5439 -1972.5439 -269.67919 -198.26112 -439.36142 -171.41503 -1972.5439 0 106200 -1972.5441 -1972.5441 -56.313848 -35.311289 -34.483662 -99.146592 -1972.5441 0 106300 -1972.5441 -1972.5441 -0.15023433 -0.07861808 -0.37182374 -0.00026118021 -1972.5441 0 106400 -1972.5441 -1972.5441 -0.051778025 -0.16017642 -0.038731421 0.04357376 -1972.5441 0 106500 -1972.5441 -1972.5441 -0.0010120882 -0.00092054123 -0.00097596967 -0.0011397537 -1972.5441 0 106600 -1972.5441 -1972.5441 -3.6559186e-08 -7.6573445e-08 9.1415382e-08 -1.2451949e-07 -1972.5441 0 106700 -1972.5441 -1972.5441 1.2953663e-07 5.5087682e-08 2.184064e-07 1.1511581e-07 -1972.5441 0 106714 -1972.5441 -1972.5441 -7.510586e-09 -2.1532164e-08 8.2038657e-10 -1.8199808e-09 -1972.5441 0 Loop time of 1.69041 on 1 procs for 620 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 = -1972.54334678 -1972.54410827 -1972.54410827 Force two-norm initial, final = 1.64203 3.29823e-11 Force max component initial, final = 1.37335 1.86653e-11 Final line search alpha, max atom move = 1 1.86653e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.352 | 1.352 | 1.352 | 0.0 | 79.98 Neigh | 0.10736 | 0.10736 | 0.10736 | 0.0 | 6.35 Comm | 0.060027 | 0.060027 | 0.060027 | 0.0 | 3.55 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.05 Other | | 0.17 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106714 -1972.6492 -1972.6492 -612.01668 539.08355 -761.4079 -1613.7257 -1972.6492 0 106800 -1972.65 -1972.65 4.4002922 71.843137 -58.991683 0.34942281 -1972.65 0 106900 -1972.65 -1972.65 -1.0130805 -0.33432099 0.73257886 -3.4374992 -1972.65 0 107000 -1972.65 -1972.65 -0.23554011 -0.15043242 -0.37542619 -0.18076173 -1972.65 0 107100 -1972.65 -1972.65 -0.0019338735 -0.0024490289 -0.0020224348 -0.0013301567 -1972.65 0 107200 -1972.65 -1972.65 -9.9623326e-08 -4.6666178e-07 5.9914919e-07 -4.3135739e-07 -1972.65 0 107300 -1972.65 -1972.65 -3.4517956e-08 -9.882007e-08 -9.9582139e-10 -3.7379771e-09 -1972.65 0 107371 -1972.65 -1972.65 -2.6066709e-08 -2.700185e-08 -2.3814611e-08 -2.7383667e-08 -1972.65 0 Loop time of 2.13433 on 1 procs for 657 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 = -1972.64919896 -1972.64999125 -1972.64999125 Force two-norm initial, final = 1.6805 4.89163e-11 Force max component initial, final = 1.3989 2.37384e-11 Final line search alpha, max atom move = 1 2.37384e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.674 | 1.674 | 1.674 | 0.0 | 78.43 Neigh | 0.18738 | 0.18738 | 0.18738 | 0.0 | 8.78 Comm | 0.065963 | 0.065963 | 0.065963 | 0.0 | 3.09 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.05 Other | | 0.2058 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 107371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107371 -1972.7568 -1972.7568 -621.44519 562.3393 -788.25508 -1638.4198 -1972.7568 0 107400 -1972.7576 -1972.7576 -313.4095 -470.18001 -414.10203 -55.946457 -1972.7576 0 107500 -1972.7576 -1972.7576 7.0747185 -2.9900126 19.937649 4.2765188 -1972.7576 0 107600 -1972.7576 -1972.7576 0.048171821 1.9292925 0.45082501 -2.235602 -1972.7576 0 107700 -1972.7576 -1972.7576 0.53055247 0.66836383 0.97007672 -0.046783134 -1972.7576 0 107800 -1972.7576 -1972.7576 -0.00011487392 -0.00035122753 -0.0001855756 0.00019218138 -1972.7576 0 107885 -1972.7576 -1972.7576 7.9309655e-07 -2.0566005e-06 -1.0645623e-06 5.5004525e-06 -1972.7576 0 Loop time of 1.04147 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.75682727 -1972.75764633 -1972.75764633 Force two-norm initial, final = 1.71517 1.75573e-08 Force max component initial, final = 1.42025 4.76807e-09 Final line search alpha, max atom move = 1 4.76807e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77972 | 0.77972 | 0.77972 | 0.0 | 74.87 Neigh | 0.11791 | 0.11791 | 0.11791 | 0.0 | 11.32 Comm | 0.040316 | 0.040316 | 0.040316 | 0.0 | 3.87 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.1026 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 107885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107885 -1972.8659 -1972.8659 -628.88492 585.86018 -814.62685 -1657.8881 -1972.8659 0 107900 -1972.8666 -1972.8666 33.632914 206.55645 -238.08546 132.42776 -1972.8666 0 108000 -1972.8667 -1972.8667 6.3144797 5.4192679 11.055396 2.4687752 -1972.8667 0 108100 -1972.8667 -1972.8667 1.4363011 3.6003344 1.2356379 -0.52706906 -1972.8667 0 108200 -1972.8667 -1972.8667 -0.23773418 -1.3244298 0.65053035 -0.039303125 -1972.8667 0 108300 -1972.8667 -1972.8667 0.00036470959 -0.016442715 -0.0013213802 0.018858224 -1972.8667 0 108400 -1972.8667 -1972.8667 -3.9602575e-05 -0.00058325475 -0.00010976563 0.00057421266 -1972.8667 0 108500 -1972.8667 -1972.8667 -1.5052311e-07 -2.7155245e-07 2.3805848e-07 -4.1807534e-07 -1972.8667 0 108591 -1972.8667 -1972.8667 -2.1754138e-09 3.5657923e-09 -6.5735017e-09 -3.518532e-09 -1972.8667 0 Loop time of 1.42752 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1972.86589305 -1972.86673421 -1972.86673421 Force two-norm initial, final = 1.74576 1.7619e-11 Force max component initial, final = 1.43708 5.69787e-12 Final line search alpha, max atom move = 1 5.69787e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 75.60 Neigh | 0.14905 | 0.14905 | 0.14905 | 0.0 | 10.44 Comm | 0.055161 | 0.055161 | 0.055161 | 0.0 | 3.86 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.07 Other | | 0.1429 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 108591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108591 -1972.976 -1972.976 -634.17486 609.63755 -840.4475 -1671.7146 -1972.976 0 108600 -1972.9766 -1972.9766 -265.66061 -67.899949 -309.77689 -419.305 -1972.9766 0 108700 -1972.9769 -1972.9769 1.3929512 2.7896217 -11.536169 12.925401 -1972.9769 0 108800 -1972.9769 -1972.9769 0.57514405 0.41893475 0.36509698 0.94140042 -1972.9769 0 108900 -1972.9769 -1972.9769 0.15392913 0.21214102 -0.01755451 0.26720089 -1972.9769 0 109000 -1972.9769 -1972.9769 0.0073132233 0.016316092 0.0028469439 0.0027766336 -1972.9769 0 109100 -1972.9769 -1972.9769 -3.808216e-06 -9.1119438e-06 2.561992e-07 -2.5689033e-06 -1972.9769 0 109200 -1972.9769 -1972.9769 -2.9958141e-07 2.7952151e-07 -6.3111656e-07 -5.4714918e-07 -1972.9769 0 109299 -1972.9769 -1972.9769 5.4402156e-08 1.2187669e-07 2.5294443e-08 1.6035333e-08 -1972.9769 0 Loop time of 1.59348 on 1 procs for 708 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 = -1972.9760276 -1972.97688556 -1972.97688556 Force two-norm initial, final = 1.77196 1.12137e-10 Force max component initial, final = 1.44901 1.05634e-10 Final line search alpha, max atom move = 1 1.05634e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 76.16 Neigh | 0.13598 | 0.13598 | 0.13598 | 0.0 | 8.53 Comm | 0.065663 | 0.065663 | 0.065663 | 0.0 | 4.12 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.06 Other | | 0.177 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 109299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109299 -1973.0869 -1973.0869 -674.06815 613.78765 -867.69996 -1768.2921 -1973.0869 0 109300 -1973.0869 -1973.0869 354.88602 706.86564 195.4463 162.34612 -1973.0869 0 109400 -1973.0878 -1973.0878 -55.932837 -50.064416 -127.75908 10.024982 -1973.0878 0 109500 -1973.0878 -1973.0878 0.19849396 0.2411845 0.060459757 0.29383763 -1973.0878 0 109600 -1973.0878 -1973.0878 0.040871347 0.074705514 -0.035062713 0.082971239 -1973.0878 0 109700 -1973.0878 -1973.0878 0.0009858884 0.004938011 -0.006923429 0.0049430831 -1973.0878 0 109800 -1973.0878 -1973.0878 3.4145834e-05 4.5447482e-05 2.2893763e-05 3.4096257e-05 -1973.0878 0 109872 -1973.0878 -1973.0878 -1.8528923e-08 -3.1246093e-08 -8.3905016e-08 5.956434e-08 -1973.0878 0 Loop time of 1.07071 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.0868659 -1973.08775853 -1973.08775853 Force two-norm initial, final = 1.85307 2.63119e-10 Force max component initial, final = 1.53267 7.2723e-11 Final line search alpha, max atom move = 1 7.2723e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80456 | 0.80456 | 0.80456 | 0.0 | 75.14 Neigh | 0.12291 | 0.12291 | 0.12291 | 0.0 | 11.48 Comm | 0.041371 | 0.041371 | 0.041371 | 0.0 | 3.86 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.07 Other | | 0.101 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 109872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109872 -1973.198 -1973.198 -637.89449 658.09102 -890.30525 -1681.4692 -1973.198 0 109900 -1973.1988 -1973.1988 182.04935 173.72727 94.306185 278.11458 -1973.1988 0 110000 -1973.1989 -1973.1989 -3.9266973 -5.3966925 0.40377093 -6.7871703 -1973.1989 0 110100 -1973.1989 -1973.1989 0.080492768 -0.12713117 0.23501832 0.13359115 -1973.1989 0 110200 -1973.1989 -1973.1989 0.00092295527 0.00030466389 0.0017871281 0.00067707378 -1973.1989 0 110300 -1973.1989 -1973.1989 -1.1821691e-06 -1.4396447e-06 -5.7961186e-07 -1.5272506e-06 -1973.1989 0 110400 -1973.1989 -1973.1989 -1.9770544e-07 -1.2222094e-07 -1.8574845e-07 -2.8514692e-07 -1973.1989 0 110420 -1973.1989 -1973.1989 2.5265448e-08 3.9907132e-08 1.3740383e-08 2.2148829e-08 -1973.1989 0 Loop time of 0.996398 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 = -1973.19801491 -1973.19888842 -1973.19888842 Force two-norm initial, final = 1.8107 8.76984e-11 Force max component initial, final = 1.45736 3.4586e-11 Final line search alpha, max atom move = 1 3.4586e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76378 | 0.76378 | 0.76378 | 0.0 | 76.65 Neigh | 0.09705 | 0.09705 | 0.09705 | 0.0 | 9.74 Comm | 0.038881 | 0.038881 | 0.038881 | 0.0 | 3.90 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.08 Other | | 0.0957 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110420 -1973.3089 -1973.3089 -635.69454 682.54336 -913.94747 -1675.6795 -1973.3089 0 110500 -1973.3098 -1973.3098 -23.698338 -54.781306 -25.361143 9.0474356 -1973.3098 0 110600 -1973.3098 -1973.3098 1.4254346 -0.4575111 0.10425368 4.6295612 -1973.3098 0 110700 -1973.3098 -1973.3098 0.21157001 0.55796029 0.0086977777 0.068051978 -1973.3098 0 110800 -1973.3098 -1973.3098 0.0065462129 0.0099401557 0.0083174193 0.0013810639 -1973.3098 0 110803 -1973.3098 -1973.3098 -0.0062443208 -0.0074974195 -0.0044093894 -0.0068261533 -1973.3098 0 Loop time of 1.35052 on 1 procs for 383 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 = -1973.30890773 -1973.30977854 -1973.30977854 Force two-norm initial, final = 1.82193 9.88832e-06 Force max component initial, final = 1.45229 6.49748e-06 Final line search alpha, max atom move = 1 6.49748e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92432 | 0.92432 | 0.92432 | 0.0 | 68.44 Neigh | 0.212 | 0.212 | 0.212 | 0.0 | 15.70 Comm | 0.063518 | 0.063518 | 0.063518 | 0.0 | 4.70 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.04 Other | | 0.15 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 124 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 : 110803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110803 -1973.4191 -1973.4191 -612.33547 703.51435 -988.3499 -1552.1709 -1973.4191 0 110900 -1973.42 -1973.42 -14.908282 -18.839993 -22.717589 -3.1672644 -1973.42 0 111000 -1973.42 -1973.42 6.2602042 -16.293699 9.2300948 25.844217 -1973.42 0 111100 -1973.42 -1973.42 -0.0077316364 0.0047648646 -0.0061474542 -0.02181232 -1973.42 0 111200 -1973.42 -1973.42 -5.0242216e-06 -0.00014604064 7.9401842e-05 5.1566134e-05 -1973.42 0 111300 -1973.42 -1973.42 -3.6511164e-07 -3.1068868e-07 -3.4211345e-07 -4.4253279e-07 -1973.42 0 111397 -1973.42 -1973.42 -1.9825358e-08 -3.031521e-08 -7.0646048e-08 4.1485183e-08 -1973.42 0 Loop time of 2.02205 on 1 procs for 594 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 = -1973.4191173 -1973.41997929 -1973.41997929 Force two-norm initial, final = 1.77336 8.53401e-11 Force max component initial, final = 1.34519 6.12247e-11 Final line search alpha, max atom move = 1 6.12247e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4737 | 1.4737 | 1.4737 | 0.0 | 72.88 Neigh | 0.26027 | 0.26027 | 0.26027 | 0.0 | 12.87 Comm | 0.11425 | 0.11425 | 0.11425 | 0.0 | 5.65 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.04 Other | | 0.1727 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 111397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111397 -1973.5282 -1973.5282 -567.67956 765.20577 -958.80265 -1509.4418 -1973.5282 0 111400 -1973.5283 -1973.5283 161.24132 -994.28949 1066.6175 411.39599 -1973.5283 0 111500 -1973.529 -1973.529 13.899349 -21.764337 30.008284 33.4541 -1973.529 0 111600 -1973.529 -1973.529 0.1582831 0.29736965 0.11382023 0.063659428 -1973.529 0 111700 -1973.529 -1973.529 -0.00024343116 -0.00077616198 -0.0018276766 0.0018735451 -1973.529 0 111800 -1973.529 -1973.529 2.5514642e-05 -4.2900352e-05 9.3453618e-05 2.5990661e-05 -1973.529 0 111851 -1973.529 -1973.529 8.2035068e-08 4.7907879e-08 1.7727158e-07 2.0925741e-08 -1973.529 0 Loop time of 1.17373 on 1 procs for 454 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 = -1973.52817476 -1973.52898454 -1973.52898454 Force two-norm initial, final = 1.75054 2.05605e-10 Force max component initial, final = 1.30811 1.53626e-10 Final line search alpha, max atom move = 1 1.53626e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86846 | 0.86846 | 0.86846 | 0.0 | 73.99 Neigh | 0.14524 | 0.14524 | 0.14524 | 0.0 | 12.37 Comm | 0.048806 | 0.048806 | 0.048806 | 0.0 | 4.16 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.06 Other | | 0.1104 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111851 -1973.6353 -1973.6353 -611.45814 756.55618 -978.97153 -1611.9591 -1973.6353 0 111900 -1973.6361 -1973.6361 -45.810461 -33.452115 76.006713 -179.98598 -1973.6361 0 112000 -1973.6362 -1973.6362 -0.38887244 -1.4569602 -1.9014724 2.1918153 -1973.6362 0 112100 -1973.6362 -1973.6362 -0.015136317 -0.013880057 0.0010384111 -0.032567304 -1973.6362 0 112200 -1973.6362 -1973.6362 0.00030543355 0.00029904286 0.00014165886 0.00047559893 -1973.6362 0 112300 -1973.6362 -1973.6362 -5.7907146e-07 -1.7489195e-06 1.2288083e-06 -1.2171032e-06 -1973.6362 0 112328 -1973.6362 -1973.6362 -1.8469441e-07 -6.2363045e-08 -1.8620455e-07 -3.0551562e-07 -1973.6362 0 Loop time of 0.935425 on 1 procs for 477 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1973.63533736 -1973.63615359 -1973.63615359 Force two-norm initial, final = 1.82148 4.17438e-10 Force max component initial, final = 1.39691 2.6476e-10 Final line search alpha, max atom move = 1 2.6476e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71038 | 0.71038 | 0.71038 | 0.0 | 75.94 Neigh | 0.095045 | 0.095045 | 0.095045 | 0.0 | 10.16 Comm | 0.036367 | 0.036367 | 0.036367 | 0.0 | 3.89 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.07 Other | | 0.09273 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 112328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112328 -1973.7401 -1973.7401 -596.65188 781.40495 -998.16471 -1573.1959 -1973.7401 0 112400 -1973.7408 -1973.7408 5.7191936 68.893251 -66.20242 14.46675 -1973.7408 0 112500 -1973.7408 -1973.7408 7.985444 3.2023646 11.355334 9.3986329 -1973.7408 0 112600 -1973.7408 -1973.7408 0.00046555847 -0.031469439 0.027531209 0.0053349051 -1973.7408 0 112665 -1973.7408 -1973.7408 -0.0031037573 -0.0036632096 -0.0026932914 -0.0029547707 -1973.7408 0 Loop time of 0.751953 on 1 procs for 337 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 = -1973.74006822 -1973.7408499 -1973.7408499 Force two-norm initial, final = 1.80893 4.70638e-06 Force max component initial, final = 1.36327 3.17419e-06 Final line search alpha, max atom move = 1 3.17419e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54453 | 0.54453 | 0.54453 | 0.0 | 72.42 Neigh | 0.10931 | 0.10931 | 0.10931 | 0.0 | 14.54 Comm | 0.028952 | 0.028952 | 0.028952 | 0.0 | 3.85 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.07 Other | | 0.06858 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 112665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112665 -1973.8417 -1973.8417 -578.22067 806.20316 -1015.9243 -1524.9408 -1973.8417 0 112700 -1973.8424 -1973.8424 -112.86173 -241.34136 120.77088 -218.01472 -1973.8424 0 112800 -1973.8424 -1973.8424 1.6185639 5.8200796 -2.3104042 1.3460162 -1973.8424 0 112900 -1973.8424 -1973.8424 0.078690168 0.079282082 0.081292888 0.075495533 -1973.8424 0 113000 -1973.8424 -1973.8424 -0.0013899465 -0.00099547332 -0.0015628577 -0.0016115085 -1973.8424 0 113100 -1973.8424 -1973.8424 -6.6809145e-10 7.5251592e-09 -2.3193696e-08 1.3664263e-08 -1973.8424 0 113200 -1973.8424 -1973.8424 -1.7054518e-08 -3.1347996e-08 -4.7378117e-08 2.7562559e-08 -1973.8424 0 113229 -1973.8424 -1973.8424 3.0852013e-08 2.9893231e-08 3.9416651e-08 2.3246156e-08 -1973.8424 0 Loop time of 1.14616 on 1 procs for 564 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 = -1973.84168575 -1973.84242475 -1973.84242475 Force two-norm initial, final = 1.79 5.20691e-11 Force max component initial, final = 1.32141 3.41557e-11 Final line search alpha, max atom move = 1 3.41557e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86826 | 0.86826 | 0.86826 | 0.0 | 75.75 Neigh | 0.11725 | 0.11725 | 0.11725 | 0.0 | 10.23 Comm | 0.044455 | 0.044455 | 0.044455 | 0.0 | 3.88 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.07 Other | | 0.1151 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113229 -1973.9396 -1973.9396 -593.00859 744.05222 -1050.7637 -1472.3143 -1973.9396 0 113300 -1973.9403 -1973.9403 4.4532753 6.7574775 -11.75464 18.356989 -1973.9403 0 113400 -1973.9403 -1973.9403 -0.39501982 -0.25592847 -0.55209768 -0.3770333 -1973.9403 0 113500 -1973.9403 -1973.9403 0.0070244128 0.0047565474 -0.0408273 0.057143991 -1973.9403 0 113600 -1973.9403 -1973.9403 0.00029254551 0.00017751372 0.00041077925 0.00028934354 -1973.9403 0 113700 -1973.9403 -1973.9403 7.5032412e-08 -1.4145197e-06 8.1002101e-07 8.2959595e-07 -1973.9403 0 113800 -1973.9403 -1973.9403 3.6019196e-08 -9.5167458e-08 2.01523e-07 1.7020464e-09 -1973.9403 0 113900 -1973.9403 -1973.9403 4.0829691e-08 7.8637806e-08 -2.2895612e-08 6.6746879e-08 -1973.9403 0 113901 -1973.9403 -1973.9403 -5.0366968e-08 -2.2814675e-08 -1.1793633e-07 -1.0349899e-08 -1973.9403 0 Loop time of 1.32505 on 1 procs for 672 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 = -1973.93958595 -1973.94027725 -1973.94027725 Force two-norm initial, final = 1.74768 1.08029e-10 Force max component initial, final = 1.27577 1.02192e-10 Final line search alpha, max atom move = 1 1.02192e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0302 | 1.0302 | 1.0302 | 0.0 | 77.75 Neigh | 0.10672 | 0.10672 | 0.10672 | 0.0 | 8.05 Comm | 0.050274 | 0.050274 | 0.050274 | 0.0 | 3.79 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.07 Other | | 0.1366 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 113901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113901 -1974.033 -1974.033 -530.07715 854.72398 -1046.8202 -1398.1353 -1974.033 0 114000 -1974.0337 -1974.0337 -32.887325 90.248572 -191.89931 2.9887682 -1974.0337 0 114100 -1974.0337 -1974.0337 -0.32806589 -0.11610864 -0.56685625 -0.30123278 -1974.0337 0 114200 -1974.0337 -1974.0337 -0.17410267 -0.1831298 -0.087991878 -0.25118633 -1974.0337 0 114300 -1974.0337 -1974.0337 0.00010646738 -0.00035677627 0.00019340407 0.00048277434 -1974.0337 0 114400 -1974.0337 -1974.0337 4.7076779e-09 -1.1408082e-07 3.4621582e-09 1.2474169e-07 -1974.0337 0 114436 -1974.0337 -1974.0337 -1.2587677e-07 2.5892827e-07 -2.3926406e-07 -3.9729453e-07 -1974.0337 0 Loop time of 1.14669 on 1 procs for 535 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 = -1974.0330347 -1974.03366566 -1974.03366566 Force two-norm initial, final = 1.73303 4.64312e-10 Force max component initial, final = 1.21145 3.4425e-10 Final line search alpha, max atom move = 1 3.4425e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87948 | 0.87948 | 0.87948 | 0.0 | 76.70 Neigh | 0.10786 | 0.10786 | 0.10786 | 0.0 | 9.41 Comm | 0.044015 | 0.044015 | 0.044015 | 0.0 | 3.84 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.08 Other | | 0.1143 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 83 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 : 114436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114436 -1974.1212 -1974.1212 -499.72674 878.8408 -1059.4077 -1318.6133 -1974.1212 0 114500 -1974.1218 -1974.1218 -50.84999 -144.72968 -35.99633 28.176043 -1974.1218 0 114600 -1974.1218 -1974.1218 -5.319167 -14.072977 0.20043754 -2.0849616 -1974.1218 0 114700 -1974.1218 -1974.1218 0.20204534 0.0262278 0.074177956 0.50573025 -1974.1218 0 114800 -1974.1218 -1974.1218 -0.00067071052 0.0014019889 -0.0026056029 -0.00080851751 -1974.1218 0 114900 -1974.1218 -1974.1218 6.1936332e-07 3.0528978e-07 8.8143741e-07 6.7136278e-07 -1974.1218 0 114965 -1974.1218 -1974.1218 -1.2796013e-07 -3.6065647e-07 -9.8572807e-08 7.5348883e-08 -1974.1218 0 Loop time of 1.32825 on 1 procs for 529 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.12122443 -1974.12179153 -1974.12179153 Force two-norm initial, final = 1.69542 3.9192e-10 Force max component initial, final = 1.14252 3.12471e-10 Final line search alpha, max atom move = 1 3.12471e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0633 | 1.0633 | 1.0633 | 0.0 | 80.05 Neigh | 0.13414 | 0.13414 | 0.13414 | 0.0 | 10.10 Comm | 0.036321 | 0.036321 | 0.036321 | 0.0 | 2.73 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.05 Other | | 0.09371 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 114965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114965 -1974.2034 -1974.2034 -465.11278 902.50464 -1069.9758 -1227.8672 -1974.2034 0 115000 -1974.2039 -1974.2039 6.6878944 -1.123883 -2.0310163 23.218582 -1974.2039 0 115100 -1974.2039 -1974.2039 -4.5968855 3.9898921 -7.8612281 -9.9193206 -1974.2039 0 115200 -1974.2039 -1974.2039 0.038813106 0.083440463 0.10970881 -0.076709957 -1974.2039 0 115226 -1974.2039 -1974.2039 0.04599524 0.055609932 0.048786337 0.03358945 -1974.2039 0 Loop time of 0.520061 on 1 procs for 261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1974.20338767 -1974.20388597 -1974.20388597 Force two-norm initial, final = 1.6523 0.000105018 Force max component initial, final = 1.06386 4.81788e-05 Final line search alpha, max atom move = 1 4.81788e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36633 | 0.36633 | 0.36633 | 0.0 | 70.44 Neigh | 0.08474 | 0.08474 | 0.08474 | 0.0 | 16.29 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 4.12 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.08 Other | | 0.04708 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115226 -1974.2787 -1974.2787 -426.08397 925.63535 -1078.3321 -1125.5551 -1974.2787 0 115300 -1974.2792 -1974.2792 -4.2820586 22.768008 -2.5076719 -33.106512 -1974.2792 0 115400 -1974.2792 -1974.2792 0.20695708 -0.61981721 0.75330768 0.48738076 -1974.2792 0 115500 -1974.2792 -1974.2792 0.0016315877 0.0013544625 0.0026487973 0.00089150316 -1974.2792 0 115600 -1974.2792 -1974.2792 -1.8028921e-05 -0.00013013683 7.5942387e-05 1.0767869e-07 -1974.2792 0 115700 -1974.2792 -1974.2792 -1.7730146e-07 -8.0165762e-07 1.2977392e-07 1.3997931e-07 -1974.2792 0 115727 -1974.2792 -1974.2792 2.5249367e-07 3.2819764e-07 4.3792343e-07 -8.6400618e-09 -1974.2792 0 Loop time of 0.95955 on 1 procs for 501 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 = -1974.27873426 -1974.27916032 -1974.27916032 Force two-norm initial, final = 1.60446 4.81333e-10 Force max component initial, final = 0.975189 3.79425e-10 Final line search alpha, max atom move = 1 3.79425e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75242 | 0.75242 | 0.75242 | 0.0 | 78.41 Neigh | 0.078887 | 0.078887 | 0.078887 | 0.0 | 8.22 Comm | 0.035231 | 0.035231 | 0.035231 | 0.0 | 3.67 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.07 Other | | 0.09217 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 115727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115727 -1974.3465 -1974.3465 -382.70237 947.90883 -1084.477 -1011.5389 -1974.3465 0 115800 -1974.3468 -1974.3468 33.456056 -1.5190487 58.423706 43.46351 -1974.3468 0 115900 -1974.3468 -1974.3468 -1.4064992 -2.4567098 -0.58491977 -1.1778682 -1974.3468 0 116000 -1974.3468 -1974.3468 0.0017741833 -0.00043121765 0.011258557 -0.0055047897 -1974.3468 0 116100 -1974.3468 -1974.3468 0.00042991291 -0.00022817935 -8.5173023e-06 0.0015264354 -1974.3468 0 116197 -1974.3468 -1974.3468 -2.9780221e-08 2.7908182e-08 -7.8799278e-08 -3.8449567e-08 -1974.3468 0 Loop time of 1.17822 on 1 procs for 470 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 = -1974.34645968 -1974.34681247 -1974.34681247 Force two-norm initial, final = 1.55309 1.0298e-10 Force max component initial, final = 0.939577 6.82718e-11 Final line search alpha, max atom move = 1 6.82718e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81298 | 0.81298 | 0.81298 | 0.0 | 69.00 Neigh | 0.14793 | 0.14793 | 0.14793 | 0.0 | 12.56 Comm | 0.058742 | 0.058742 | 0.058742 | 0.0 | 4.99 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.1578 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 94 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 : 116197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116197 -1974.4058 -1974.4058 -334.79631 969.32976 -1088.1381 -885.58056 -1974.4058 0 116200 -1974.4058 -1974.4058 13.945761 -346.14638 417.25548 -29.27182 -1974.4058 0 116300 -1974.406 -1974.406 -5.4007636 -8.3792815 -13.005058 5.1820488 -1974.406 0 116400 -1974.406 -1974.406 0.036399173 0.093629762 0.036013978 -0.02044622 -1974.406 0 116500 -1974.406 -1974.406 0.00099698316 0.00018262221 0.0011076522 0.0017006751 -1974.406 0 116600 -1974.406 -1974.406 1.0267629e-08 -1.935152e-07 2.5466287e-07 -3.0344782e-08 -1974.406 0 116632 -1974.406 -1974.406 1.402117e-07 1.3234952e-07 1.4546476e-07 1.4282081e-07 -1974.406 0 Loop time of 0.812958 on 1 procs for 435 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 = -1974.40575373 -1974.40603425 -1974.40603425 Force two-norm initial, final = 1.49975 2.93811e-10 Force max component initial, final = 0.942729 1.26029e-10 Final line search alpha, max atom move = 1 1.26029e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6478 | 0.6478 | 0.6478 | 0.0 | 79.68 Neigh | 0.072678 | 0.072678 | 0.072678 | 0.0 | 8.94 Comm | 0.025954 | 0.025954 | 0.025954 | 0.0 | 3.19 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.06 Other | | 0.06592 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 116632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116632 -1974.4558 -1974.4558 -282.41942 989.65999 -1089.2428 -747.67547 -1974.4558 0 116700 -1974.456 -1974.456 0.81929102 3.6658279 6.2364706 -7.4444254 -1974.456 0 116800 -1974.456 -1974.456 -0.16790955 0.34645961 0.87768061 -1.7278689 -1974.456 0 116900 -1974.456 -1974.456 -4.943384e-05 3.6588074e-06 0.00019439333 -0.00034635366 -1974.456 0 117000 -1974.456 -1974.456 -2.8219611e-08 -1.0207782e-07 -7.2354426e-08 8.9773418e-08 -1974.456 0 117100 -1974.456 -1974.456 5.6013929e-09 4.1643125e-08 -4.3170416e-08 1.8331469e-08 -1974.456 0 117103 -1974.456 -1974.456 -9.9373474e-09 -3.3992272e-08 2.700877e-08 -2.2828541e-08 -1974.456 0 Loop time of 0.954385 on 1 procs for 471 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 = -1974.45580782 -1974.45601998 -1974.45601998 Force two-norm initial, final = 1.44663 4.74599e-11 Force max component initial, final = 0.943669 2.94475e-11 Final line search alpha, max atom move = 1 2.94475e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79731 | 0.79731 | 0.79731 | 0.0 | 83.54 Neigh | 0.037452 | 0.037452 | 0.037452 | 0.0 | 3.92 Comm | 0.028543 | 0.028543 | 0.028543 | 0.0 | 2.99 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.07 Other | | 0.09026 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117103 -1974.4958 -1974.4958 -225.62974 1008.7062 -1087.6871 -597.90831 -1974.4958 0 117200 -1974.496 -1974.496 -14.403 0.10177359 -22.718161 -20.592612 -1974.496 0 117300 -1974.496 -1974.496 -0.00064310199 0.14821136 -0.080878203 -0.069262463 -1974.496 0 117400 -1974.496 -1974.496 -0.027674488 -0.013800546 -0.033265383 -0.035957535 -1974.496 0 117500 -1974.496 -1974.496 -1.2069631e-05 0.0006990883 -0.00074936221 1.4065022e-05 -1974.496 0 117539 -1974.496 -1974.496 -4.5008626e-09 -4.5348556e-08 1.5129799e-09 3.0332989e-08 -1974.496 0 Loop time of 0.725277 on 1 procs for 436 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 = -1974.49582528 -1974.49597609 -1974.49597609 Force two-norm initial, final = 1.39655 3.80307e-10 Force max component initial, final = 0.942307 8.66373e-11 Final line search alpha, max atom move = 1 8.66373e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57617 | 0.57617 | 0.57617 | 0.0 | 79.44 Neigh | 0.053218 | 0.053218 | 0.053218 | 0.0 | 7.34 Comm | 0.026728 | 0.026728 | 0.026728 | 0.0 | 3.69 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.07 Other | | 0.06855 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60146 ave 60146 max 60146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60146 Ave neighs/atom = 518.5 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117539 -1974.525 -1974.525 -164.54019 1026.2646 -1083.3869 -436.49833 -1974.525 0 117600 -1974.5251 -1974.5251 -21.614066 -25.91295 -47.284126 8.3548772 -1974.5251 0 117700 -1974.5251 -1974.5251 0.44471938 0.56949366 0.62335094 0.14131354 -1974.5251 0 117800 -1974.5251 -1974.5251 0.28560704 0.51794814 0.055025856 0.28384712 -1974.5251 0 117900 -1974.5251 -1974.5251 0.081021758 0.14108195 0.040793206 0.061190119 -1974.5251 0 117906 -1974.5251 -1974.5251 0.016335589 0.19071154 -0.059314982 -0.08238979 -1974.5251 0 Loop time of 0.610519 on 1 procs for 367 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 = -1974.52503178 -1974.52513164 -1974.52513164 Force two-norm initial, final = 1.353 0.000190543 Force max component initial, final = 0.93857 0.00016521 Final line search alpha, max atom move = 1 0.00016521 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48369 | 0.48369 | 0.48369 | 0.0 | 79.23 Neigh | 0.044673 | 0.044673 | 0.044673 | 0.0 | 7.32 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 3.74 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.08 Other | | 0.05875 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 117906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117906 -1974.5427 -1974.5427 -99.30643 1042.3143 -1076.3402 -263.89341 -1974.5427 0 118000 -1974.5427 -1974.5427 -0.49485947 2.3560986 -4.2254293 0.38475238 -1974.5427 0 118100 -1974.5427 -1974.5427 0.16969947 0.095365609 0.1486908 0.265042 -1974.5427 0 118200 -1974.5427 -1974.5427 -7.5654593e-05 -0.00029516061 0.00018054531 -0.00011234848 -1974.5427 0 118300 -1974.5427 -1974.5427 9.2452785e-08 2.2917479e-07 3.0524259e-07 -2.5705903e-07 -1974.5427 0 118368 -1974.5427 -1974.5427 1.4477876e-08 -3.7366318e-09 2.0721084e-08 2.6449174e-08 -1974.5427 0 Loop time of 0.900031 on 1 procs for 462 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 = -1974.54268673 -1974.54274963 -1974.54274963 Force two-norm initial, final = 1.32024 5.93243e-11 Force max component initial, final = 0.932457 2.29135e-11 Final line search alpha, max atom move = 1 2.29135e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69578 | 0.69578 | 0.69578 | 0.0 | 77.31 Neigh | 0.071965 | 0.071965 | 0.071965 | 0.0 | 8.00 Comm | 0.043906 | 0.043906 | 0.043906 | 0.0 | 4.88 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.08767 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 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 : 118368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118368 -1974.5481 -1974.5481 -30.212077 1056.0688 -1066.3366 -80.368421 -1974.5481 0 118400 -1974.5481 -1974.5481 -0.91338862 -2.2082522 -5.0462342 4.5143206 -1974.5481 0 118500 -1974.5481 -1974.5481 -0.074758778 -1.0325713 0.44808916 0.3602058 -1974.5481 0 118600 -1974.5481 -1974.5481 -0.0014975239 0.0046813552 -0.012391651 0.0032177235 -1974.5481 0 118700 -1974.5481 -1974.5481 -0.00023334739 -0.0010928577 0.00011048362 0.00028233189 -1974.5481 0 118800 -1974.5481 -1974.5481 1.5191116e-08 7.6699079e-08 1.4932014e-07 -1.8044587e-07 -1974.5481 0 118833 -1974.5481 -1974.5481 -6.0042385e-08 -5.4867368e-08 5.6204384e-08 -1.8146417e-07 -1974.5481 0 Loop time of 0.75436 on 1 procs for 465 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 = -1974.54809529 -1974.5481388 -1974.5481388 Force two-norm initial, final = 1.30223 2.62795e-10 Force max component initial, final = 0.923785 1.57206e-10 Final line search alpha, max atom move = 1 1.57206e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64429 | 0.64429 | 0.64429 | 0.0 | 85.41 Neigh | 0.011687 | 0.011687 | 0.011687 | 0.0 | 1.55 Comm | 0.025235 | 0.025235 | 0.025235 | 0.0 | 3.35 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.07 Other | | 0.07251 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 518.914 Neighbor list builds = 10 Dangerous builds = 6 All done Total wall time: 0:03:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63069 3.63069 3.63069 Created orthogonal box = (0 0 0) to (4.44667 2.56728 121.578) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.92889 5.13457 6.28853 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 = 11.4079 ghost atom cutoff = 11.4079 binsize = 5.70395, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -1936.7785 -1936.7785 201137.62 -15874.785 -15874.785 635162.44 -1936.7785 0 100 -1966.6492 -1966.6492 6717.9887 550.35687 -4981.4971 24585.106 -1966.6492 0 200 -1966.8665 -1966.8665 -754.14976 -1211.9689 -2204.8359 1154.3555 -1966.8665 0 300 -1966.8955 -1966.8955 122.88744 185.81918 -75.282788 258.12592 -1966.8955 0 400 -1966.8972 -1966.8972 162.2948 215.50046 158.31723 113.06672 -1966.8972 0 500 -1966.8974 -1966.8974 32.724339 25.293926 25.526526 47.352566 -1966.8974 0 600 -1971.4139 -1971.4139 -1943.4537 -986.29449 -811.82951 -4032.237 -1971.4139 0 700 -1972.4018 -1972.4018 -2352.6617 -7548.4066 -3323.6365 3814.058 -1972.4018 0 800 -1973.4591 -1973.4591 1205.7743 -9953.6426 7470.434 6100.5315 -1973.4591 0 900 -1973.5821 -1973.5821 154.72235 -224.45682 -591.70973 1280.3336 -1973.5821 0 1000 -1973.9225 -1973.9225 531.48875 -1035.133 2232.9922 396.60711 -1973.9225 0 1100 -1973.9849 -1973.9849 304.00586 824.77225 -9.5778597 96.823173 -1973.9849 0 1200 -1974.0123 -1974.0123 1041.4514 1215.5139 1005.3504 903.48975 -1974.0123 0 1300 -1974.0362 -1974.0362 -255.93345 67.221589 -289.04975 -545.97218 -1974.0362 0 1400 -1974.0527 -1974.0527 -181.98027 97.699834 123.23257 -766.87323 -1974.0527 0 1500 -1974.0538 -1974.0538 -78.12399 -89.477394 -165.37595 20.481371 -1974.0538 0 1600 -1974.0544 -1974.0544 -91.439821 -244.92536 -65.069984 35.675877 -1974.0544 0 1700 -1974.0552 -1974.0552 50.685298 69.927638 8.1148188 74.013438 -1974.0552 0 1800 -1974.0553 -1974.0553 -7.1672492 -14.869174 -0.48995839 -6.1426158 -1974.0553 0 1900 -1974.0555 -1974.0555 -40.857518 -28.015335 -97.256728 2.6995076 -1974.0555 0 2000 -1974.0556 -1974.0556 5.7874055 -3.2935559 24.167581 -3.5118083 -1974.0556 0 2100 -1974.0556 -1974.0556 2.2863709 1.1641969 -1.3615491 7.056465 -1974.0556 0 2200 -1974.0556 -1974.0556 3.1987892 26.701425 0.25098919 -17.356047 -1974.0556 0 2300 -1974.0556 -1974.0556 -2.9933118 -1.8346648 -13.577073 6.4318024 -1974.0556 0 2400 -1974.0556 -1974.0556 -0.93194427 -1.4543999 -0.19597557 -1.1454574 -1974.0556 0 2500 -1974.0556 -1974.0556 0.61491656 0.8543059 0.73440281 0.25604095 -1974.0556 0 2600 -1974.0556 -1974.0556 -1.3718753 -2.0719703 -0.74287579 -1.3007798 -1974.0556 0 2700 -1974.0556 -1974.0556 -0.7542724 -1.1707761 -0.067682877 -1.0243583 -1974.0556 0 2800 -1974.0556 -1974.0556 -0.31259075 -0.48212938 -0.25377356 -0.2018693 -1974.0556 0 2900 -1974.0556 -1974.0556 -1.0830621 -0.89405783 -0.64998273 -1.7051458 -1974.0556 0 3000 -1974.0556 -1974.0556 -0.0058321277 0.021750615 -0.0601296 0.020882602 -1974.0556 0 3100 -1974.0556 -1974.0556 -0.027486846 -0.039260411 -0.055893154 0.012693028 -1974.0556 0 3200 -1974.0556 -1974.0556 0.010323342 0.032101193 0.016986299 -0.018117467 -1974.0556 0 3300 -1974.0556 -1974.0556 0.0062045259 0.012001562 0.0088451208 -0.0022331056 -1974.0556 0 3400 -1974.0556 -1974.0556 2.3052424e-05 9.2853608e-05 -0.00018015322 0.00015645688 -1974.0556 0 3500 -1974.0556 -1974.0556 7.8247624e-05 0.00047323982 0.00037804569 -0.00061654264 -1974.0556 0 3600 -1974.0556 -1974.0556 -0.00019725034 -0.00021567456 -0.000168207 -0.00020786944 -1974.0556 0 3700 -1974.0556 -1974.0556 -2.7692401e-08 -1.434248e-07 2.6307926e-08 3.4039666e-08 -1974.0556 0 3800 -1974.0556 -1974.0556 -1.5676449e-07 -8.8425089e-08 -1.6625754e-07 -2.1561084e-07 -1974.0556 0 3830 -1974.0556 -1974.0556 -8.766308e-08 -7.7374729e-08 9.3537438e-09 -1.9496825e-07 -1974.0556 0 Loop time of 9.38306 on 1 procs for 3830 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 = -1936.77851173 -1974.05559131 -1974.05559131 Force two-norm initial, final = 609.845 2.68665e-10 Force max component initial, final = 550.223 1.68896e-10 Final line search alpha, max atom move = 1 1.68896e-10 Iterations, force evaluations = 3830 7655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2462 | 6.2462 | 6.2462 | 0.0 | 66.57 Neigh | 1.9548 | 1.9548 | 1.9548 | 0.0 | 20.83 Comm | 0.41371 | 0.41371 | 0.41371 | 0.0 | 4.41 Output | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7672 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7932 ave 7932 max 7932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60614 ave 60614 max 60614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60614 Ave neighs/atom = 522.534 Neighbor list builds = 1424 Dangerous builds = 879 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3830 -1936.5588 -1936.5588 200112.71 41738.809 -71810.401 630409.71 -1936.5588 0 3900 -1965.9306 -1965.9306 7743.5912 1612.6938 15274.591 6343.4882 -1965.9306 0 4000 -1966.1966 -1966.1966 958.63195 1756.1072 541.605 578.18368 -1966.1966 0 4100 -1966.4254 -1966.4254 -3990.1582 -1393.6811 2157.8937 -12734.687 -1966.4254 0 4200 -1969.622 -1969.622 -828.38958 -8624.3838 6905.0517 -765.83665 -1969.622 0 4300 -1973.4778 -1973.4778 809.63909 7186.0141 -3669.5556 -1087.5413 -1973.4778 0 4400 -1973.8634 -1973.8634 -2772.1542 -9532.4116 -1385.1786 2601.1277 -1973.8634 0 4500 -1974.0882 -1974.0882 -568.71234 -1068.0869 -925.06705 287.0169 -1974.0882 0 4600 -1974.3172 -1974.3172 -8210.7244 8790.1471 -10056.255 -23366.065 -1974.3172 0 4700 -1974.4609 -1974.4609 -1645.7141 -1324.534 -1738.9028 -1873.7056 -1974.4609 0 4800 -1974.4743 -1974.4743 -812.38362 -921.53835 183.58522 -1699.1977 -1974.4743 0 4900 -1974.4867 -1974.4867 63.521525 194.9241 -98.356204 93.996678 -1974.4867 0 5000 -1974.4904 -1974.4904 77.471571 107.16769 109.82427 15.422753 -1974.4904 0 5100 -1974.4954 -1974.4954 -217.27322 -424.60027 -130.4491 -96.770296 -1974.4954 0 5200 -1974.4971 -1974.4971 -253.84602 -483.58825 -279.16798 1.2181598 -1974.4971 0 5300 -1974.4976 -1974.4976 2.4471848 -31.333589 -12.281201 50.956345 -1974.4976 0 5400 -1974.5014 -1974.5014 -53.583803 -158.0608 -141.95765 139.26705 -1974.5014 0 5500 -1974.5015 -1974.5015 -4.7120115 0.46525794 -7.05009 -7.5512023 -1974.5015 0 5600 -1974.5015 -1974.5015 -2.2767736 -3.2144941 -0.35916109 -3.2566655 -1974.5015 0 5700 -1974.5015 -1974.5015 -7.5065558 1.1413019 -2.5303729 -21.130597 -1974.5015 0 5800 -1974.5015 -1974.5015 -13.553887 -3.7238397 1.8701026 -38.807924 -1974.5015 0 5900 -1974.5015 -1974.5015 -1.5260247 -1.1473388 -8.4674574 5.0367222 -1974.5015 0 6000 -1974.5015 -1974.5015 0.13073695 0.0061987199 -0.32599917 0.71201131 -1974.5015 0 6100 -1974.5015 -1974.5015 -0.0078465204 0.062267319 0.062742191 -0.14854907 -1974.5015 0 6200 -1974.5015 -1974.5015 0.1430114 -0.29180287 0.11442377 0.6064133 -1974.5015 0 6300 -1974.5015 -1974.5015 -0.0098278533 -0.036905775 0.027557402 -0.020135187 -1974.5015 0 6400 -1974.5015 -1974.5015 0.034017322 -0.030794238 0.10362632 0.029219888 -1974.5015 0 6500 -1974.5015 -1974.5015 -0.013047866 -0.00016144826 -0.029916333 -0.0090658168 -1974.5015 0 6600 -1974.5015 -1974.5015 -0.00088431258 -0.0014500522 0.00015825754 -0.0013611431 -1974.5015 0 6700 -1974.5015 -1974.5015 3.8128409e-05 -0.00038960614 0.0004117804 9.2210964e-05 -1974.5015 0 6800 -1974.5015 -1974.5015 -1.9915699e-05 3.0938483e-05 -3.9538229e-05 -5.114735e-05 -1974.5015 0 6900 -1974.5015 -1974.5015 2.515964e-06 3.7707809e-06 9.3258201e-07 2.8445289e-06 -1974.5015 0 7000 -1974.5015 -1974.5015 -2.4686529e-07 -2.158174e-07 -4.2390208e-07 -1.0087639e-07 -1974.5015 0 7074 -1974.5015 -1974.5015 -4.4300886e-08 4.7073612e-08 -4.7985421e-08 -1.3199085e-07 -1974.5015 0 Loop time of 6.857 on 1 procs for 3244 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 = -1936.55881004 -1974.50150047 -1974.50150047 Force two-norm initial, final = 608.556 2.37741e-10 Force max component initial, final = 546.182 1.14356e-10 Final line search alpha, max atom move = 1 1.14356e-10 Iterations, force evaluations = 3244 6486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5675 | 4.5675 | 4.5675 | 0.0 | 66.61 Neigh | 1.4191 | 1.4191 | 1.4191 | 0.0 | 20.70 Comm | 0.28357 | 0.28357 | 0.28357 | 0.0 | 4.14 Output | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5858 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 1224 Dangerous builds = 747 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7074 -1969.9656 -1969.9656 26601.688 -30986.099 41936.453 68854.712 -1969.9656 0 7100 -1970.916 -1970.916 -7489.8506 -7736.4486 -5855.6797 -8877.4235 -1970.916 0 7200 -1971.0214 -1971.0214 -575.82694 497.49767 -2189.6565 -35.321996 -1971.0214 0 7300 -1971.0251 -1971.0251 -221.50586 -85.855102 -439.94819 -138.7143 -1971.0251 0 7400 -1971.0252 -1971.0252 -30.389064 -74.669186 -14.582351 -1.9156562 -1971.0252 0 7500 -1971.0252 -1971.0252 2.8555773 2.9836173 1.2919835 4.2911309 -1971.0252 0 7600 -1971.0252 -1971.0252 0.28959646 0.22734086 0.25160733 0.38984118 -1971.0252 0 7700 -1971.0252 -1971.0252 0.014024095 -0.050434047 -0.043785661 0.13629199 -1971.0252 0 7796 -1971.0252 -1971.0252 -0.06893473 -0.14064083 0.059308108 -0.12547147 -1971.0252 0 Loop time of 2.63666 on 1 procs for 722 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 = -1969.96556013 -1971.02523458 -1971.02523458 Force two-norm initial, final = 77.4275 0.000188188 Force max component initial, final = 59.6478 0.000122109 Final line search alpha, max atom move = 1 0.000122109 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7799 | 1.7799 | 1.7799 | 0.0 | 67.51 Neigh | 0.50408 | 0.50408 | 0.50408 | 0.0 | 19.12 Comm | 0.12886 | 0.12886 | 0.12886 | 0.0 | 4.89 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0095282 | 0.0095282 | 0.0095282 | 0.0 | 0.36 Other | | 0.2141 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60027 ave 60027 max 60027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60027 Ave neighs/atom = 517.474 Neighbor list builds = 227 Dangerous builds = 132 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7796 -1971.0238 -1971.0238 9.6948558 -7.0577099 10.485125 25.657152 -1971.0238 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 7796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7796 -1971.0238 -1971.0238 9.6948558 -7.0577099 10.485125 25.657152 -1971.0238 0 7800 -1971.0238 -1971.0238 -21.641302 -39.332672 -32.314885 6.7236516 -1971.0238 0 7900 -1971.0238 -1971.0238 -0.0073193781 0.04108494 0.013878924 -0.076921999 -1971.0238 0 8000 -1971.0238 -1971.0238 -0.0068723826 -0.0094734371 -0.010603959 -0.0005397521 -1971.0238 0 8100 -1971.0238 -1971.0238 -2.639216e-05 0.00023481688 -0.00032080655 6.8131981e-06 -1971.0238 0 8200 -1971.0238 -1971.0238 4.0746412e-06 5.775127e-06 1.5277543e-05 -8.8287461e-06 -1971.0238 0 8300 -1971.0238 -1971.0238 8.0989293e-09 6.0639451e-08 -4.7034127e-08 1.0691464e-08 -1971.0238 0 8326 -1971.0238 -1971.0238 -1.7069964e-07 -1.3331451e-07 -1.6900748e-07 -2.0977694e-07 -1971.0238 0 Loop time of 1.47023 on 1 procs for 530 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 = -1971.02382477 -1971.02382498 -1971.02382498 Force two-norm initial, final = 0.0259815 2.62892e-10 Force max component initial, final = 0.0222528 1.81942e-10 Final line search alpha, max atom move = 1 1.81942e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2807 | 1.2807 | 1.2807 | 0.0 | 87.11 Neigh | 0.0080876 | 0.0080876 | 0.0080876 | 0.0 | 0.55 Comm | 0.033918 | 0.033918 | 0.033918 | 0.0 | 2.31 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.05 Other | | 0.1465 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8326 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8326 -1971.0236 -1971.0236 2.749834 -2.1409215 3.2009095 7.1895139 -1971.0236 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 8326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8326 -1971.0236 -1971.0236 2.749834 -2.1409215 3.2009095 7.1895139 -1971.0236 0 8344 -1971.0236 -1971.0236 -0.21452901 -0.28421269 -0.20528863 -0.1540857 -1971.0236 0 Loop time of 0.0371859 on 1 procs for 18 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 = -1971.02358977 -1971.02358979 -1971.02358979 Force two-norm initial, final = 0.00749719 0.000443649 Force max component initial, final = 0.00623557 0.000246502 Final line search alpha, max atom move = 1 0.000246502 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031498 | 0.031498 | 0.031498 | 0.0 | 84.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.004236 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8344 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8344 -1971.0245 -1971.0245 -4.4786438 2.3496825 -4.2279964 -11.557618 -1971.0245 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 8344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8344 -1971.0245 -1971.0245 -4.4786438 2.3496825 -4.2279964 -11.557618 -1971.0245 0 8400 -1971.0245 -1971.0245 -0.0065418074 -0.41367289 0.058439439 0.33560803 -1971.0245 0 8500 -1971.0245 -1971.0245 0.01186906 0.049872381 0.014363501 -0.028628703 -1971.0245 0 8600 -1971.0245 -1971.0245 -0.00258346 -0.0065223246 -0.0043800665 0.0031520112 -1971.0245 0 8700 -1971.0245 -1971.0245 -5.5345787e-07 -5.3136685e-06 -1.0202093e-05 1.3855388e-05 -1971.0245 0 8754 -1971.0245 -1971.0245 -1.8369814e-08 -4.5468549e-08 1.7805488e-08 -2.7446382e-08 -1971.0245 0 Loop time of 0.730807 on 1 procs for 410 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.02452914 -1971.02452917 -1971.02452917 Force two-norm initial, final = 0.0111863 2.16251e-10 Force max component initial, final = 0.0100241 4.54499e-11 Final line search alpha, max atom move = 1 4.54499e-11 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62027 | 0.62027 | 0.62027 | 0.0 | 84.88 Neigh | 0.0020611 | 0.0020611 | 0.0020611 | 0.0 | 0.28 Comm | 0.027032 | 0.027032 | 0.027032 | 0.0 | 3.70 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.08062 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8754 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8754 -1971.0239 -1971.0239 3.0089447 -1.9139246 2.9144902 8.0262685 -1971.0239 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 8754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8754 -1971.0239 -1971.0239 3.0089447 -1.9139246 2.9144902 8.0262685 -1971.0239 0 8800 -1971.0239 -1971.0239 0.03020455 -0.010078407 0.23468081 -0.13398875 -1971.0239 0 8900 -1971.0239 -1971.0239 0.00048103269 0.0010558261 0.0007796246 -0.00039235259 -1971.0239 0 9000 -1971.0239 -1971.0239 2.5507835e-05 -2.1042046e-05 2.8221059e-05 6.9344492e-05 -1971.0239 0 9100 -1971.0239 -1971.0239 2.4194366e-06 5.3068141e-06 2.6426952e-06 -6.9119948e-07 -1971.0239 0 9156 -1971.0239 -1971.0239 -2.8222123e-07 -2.2081105e-07 -3.6227703e-07 -2.6357561e-07 -1971.0239 0 Loop time of 0.749301 on 1 procs for 402 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 = -1971.02391265 -1971.02391266 -1971.02391266 Force two-norm initial, final = 0.00785916 4.90549e-10 Force max component initial, final = 0.0069613 3.14208e-10 Final line search alpha, max atom move = 1 3.14208e-10 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.645 | 0.645 | 0.645 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 3.47 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.05 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.07725 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9156 -1971.0236 -1971.0236 1.255398 -0.72015678 1.108477 3.3778737 -1971.0236 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 9156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9156 -1971.0236 -1971.0236 1.255398 -0.72015678 1.108477 3.3778737 -1971.0236 0 9200 -1971.0236 -1971.0236 0.053627007 -0.058489792 -0.10230241 0.32167322 -1971.0236 0 9300 -1971.0236 -1971.0236 0.0010244463 0.00058282976 0.00093126383 0.0015592452 -1971.0236 0 9400 -1971.0236 -1971.0236 0.00013267205 0.00027380912 0.00017303242 -4.8825376e-05 -1971.0236 0 9500 -1971.0236 -1971.0236 2.0002289e-05 6.5288928e-06 3.1390052e-05 2.2087921e-05 -1971.0236 0 9600 -1971.0236 -1971.0236 1.0653923e-07 -1.7266214e-07 1.1302362e-07 3.792562e-07 -1971.0236 0 9627 -1971.0236 -1971.0236 -1.7270911e-08 -1.6441252e-08 -7.3460175e-09 -2.8025464e-08 -1971.0236 0 Loop time of 0.889307 on 1 procs for 471 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.02358979 -1971.02358979 -1971.02358979 Force two-norm initial, final = 0.00322968 8.81038e-11 Force max component initial, final = 0.00292968 2.43069e-11 Final line search alpha, max atom move = 1 2.43069e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75908 | 0.75908 | 0.75908 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0318 | 0.0318 | 0.0318 | 0.0 | 3.58 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.08 Other | | 0.09751 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9627 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9627 -1971.0236 -1971.0236 -0.49812673 0.47354615 -0.69742472 -1.2705016 -1971.0236 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 9627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9627 -1971.0236 -1971.0236 -0.49812673 0.47354615 -0.69742472 -1.2705016 -1971.0236 0 9700 -1971.0236 -1971.0236 -3.3717229e-05 0.0021554443 -0.00033403353 -0.0019225625 -1971.0236 0 9800 -1971.0236 -1971.0236 -4.9680382e-06 -5.4536837e-05 5.7507435e-05 -1.7874713e-05 -1971.0236 0 9893 -1971.0236 -1971.0236 -3.5456083e-07 -3.2434213e-07 3.1486674e-07 -1.0542071e-06 -1971.0236 0 Loop time of 0.506367 on 1 procs for 266 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.02356057 -1971.02356057 -1971.02356057 Force two-norm initial, final = 0.00144735 1.00216e-09 Force max component initial, final = 0.00110192 9.14329e-10 Final line search alpha, max atom move = 1 9.14329e-10 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4368 | 0.4368 | 0.4368 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016837 | 0.016837 | 0.016837 | 0.0 | 3.33 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.08 Other | | 0.05228 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9893 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9893 -1971.0238 -1971.0238 -2.2515103 1.6672331 -2.5032362 -5.9185277 -1971.0238 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 9893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9893 -1971.0238 -1971.0238 -2.2515103 1.6672331 -2.5032362 -5.9185277 -1971.0238 0 9900 -1971.0238 -1971.0238 0.96289906 0.84926207 0.68373803 1.3556971 -1971.0238 0 10000 -1971.0238 -1971.0238 0.00024741978 0.0089630229 -0.0071941407 -0.0010266229 -1971.0238 0 10100 -1971.0238 -1971.0238 -7.3051503e-07 2.3944976e-07 -3.0040248e-06 5.7303e-07 -1971.0238 0 10200 -1971.0238 -1971.0238 4.7785679e-08 5.8197067e-08 -8.9460042e-08 1.7462001e-07 -1971.0238 0 10201 -1971.0238 -1971.0238 -1.7280487e-07 -1.2660779e-07 -2.6424695e-07 -1.2755988e-07 -1971.0238 0 Loop time of 0.588155 on 1 procs for 308 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 = -1971.02382497 -1971.02382498 -1971.02382498 Force two-norm initial, final = 0.00606246 2.86428e-10 Force max component initial, final = 0.00513323 2.29185e-10 Final line search alpha, max atom move = 1 2.29185e-10 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50269 | 0.50269 | 0.50269 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021018 | 0.021018 | 0.021018 | 0.0 | 3.57 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.11 Other | | 0.06364 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10201 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10201 -1971.0237 -1971.0237 1.3449856 -0.98288198 1.4774271 3.5404116 -1971.0237 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 10201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10201 -1971.0237 -1971.0237 1.3449856 -0.98288198 1.4774271 3.5404116 -1971.0237 0 10300 -1971.0237 -1971.0237 -0.012855332 0.0048591102 -0.017080849 -0.026344257 -1971.0237 0 10400 -1971.0237 -1971.0237 -0.00030138187 -0.00054908523 -0.00015983612 -0.00019522427 -1971.0237 0 10500 -1971.0237 -1971.0237 -3.3183059e-06 -1.1481534e-06 -1.4764267e-05 5.9575031e-06 -1971.0237 0 10600 -1971.0237 -1971.0237 2.0281406e-08 2.0474058e-07 -5.6133084e-08 -8.776328e-08 -1971.0237 0 10700 -1971.0237 -1971.0237 6.1611004e-10 3.2083149e-08 -3.5521798e-08 5.2869791e-09 -1971.0237 0 10714 -1971.0237 -1971.0237 2.6144764e-08 -9.9707035e-09 3.1555186e-08 5.6849809e-08 -1971.0237 0 Loop time of 0.956568 on 1 procs for 513 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 = -1971.02365606 -1971.02365607 -1971.02365607 Force two-norm initial, final = 0.00361041 7.11474e-11 Force max component initial, final = 0.00307065 4.93067e-11 Final line search alpha, max atom move = 1 4.93067e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82298 | 0.82298 | 0.82298 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032505 | 0.032505 | 0.032505 | 0.0 | 3.40 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.07 Other | | 0.1002 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10714 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10714 -1971.0236 -1971.0236 0.9066302 -0.68443021 1.0259394 2.3783814 -1971.0236 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 10714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10714 -1971.0236 -1971.0236 0.9066302 -0.68443021 1.0259394 2.3783814 -1971.0236 0 10800 -1971.0236 -1971.0236 -0.010147135 -0.0086230706 -0.0085689125 -0.013249422 -1971.0236 0 10900 -1971.0236 -1971.0236 -2.0435156e-05 -2.1751765e-05 -2.1923761e-05 -1.7629941e-05 -1971.0236 0 10996 -1971.0236 -1971.0236 5.3247403e-08 -8.216605e-09 1.8107836e-07 -1.3119546e-08 -1971.0236 0 Loop time of 0.50493 on 1 procs for 282 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.02356056 -1971.02356057 -1971.02356057 Force two-norm initial, final = 0.00245258 1.69093e-10 Force max component initial, final = 0.0020628 1.57052e-10 Final line search alpha, max atom move = 1 1.57052e-10 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42975 | 0.42975 | 0.42975 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018406 | 0.018406 | 0.018406 | 0.0 | 3.65 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.05624 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10996 -1971.0235 -1971.0235 0.46825859 -0.38599131 0.57445763 1.2163095 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 10996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10996 -1971.0235 -1971.0235 0.46825859 -0.38599131 0.57445763 1.2163095 -1971.0235 0 11000 -1971.0235 -1971.0235 -0.41473614 -0.36749663 -0.43521583 -0.44149596 -1971.0235 0 11100 -1971.0235 -1971.0235 -0.00024731567 0.00101636 -0.00048608204 -0.001272225 -1971.0235 0 11200 -1971.0235 -1971.0235 -2.063681e-08 -7.5946834e-07 -1.3003863e-07 8.2759653e-07 -1971.0235 0 11300 -1971.0235 -1971.0235 3.5207063e-07 2.5751901e-07 9.396014e-07 -1.4090853e-07 -1971.0235 0 11331 -1971.0235 -1971.0235 1.4038496e-07 2.0467048e-07 1.4519491e-07 7.1289494e-08 -1971.0235 0 Loop time of 0.641832 on 1 procs for 335 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 = -1971.02353847 -1971.02353847 -1971.02353847 Force two-norm initial, final = 0.00129706 2.47669e-10 Force max component initial, final = 0.00105492 1.77514e-10 Final line search alpha, max atom move = 1 1.77514e-10 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53836 | 0.53836 | 0.53836 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022643 | 0.022643 | 0.022643 | 0.0 | 3.53 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.08011 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11331 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11331 -1971.0236 -1971.0236 0.029878508 -0.087561856 0.12298037 0.05421701 -1971.0236 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 11331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11331 -1971.0236 -1971.0236 0.029878508 -0.087561856 0.12298037 0.05421701 -1971.0236 0 11400 -1971.0236 -1971.0236 -8.318538e-06 -2.7168634e-05 4.0250578e-05 -3.8037558e-05 -1971.0236 0 11457 -1971.0236 -1971.0236 3.7131869e-06 3.4872573e-06 3.4675551e-06 4.1847482e-06 -1971.0236 0 Loop time of 0.2475 on 1 procs for 126 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 = -1971.02358979 -1971.02358979 -1971.02358979 Force two-norm initial, final = 0.000192181 5.93155e-09 Force max component initial, final = 0.000106663 3.62949e-09 Final line search alpha, max atom move = 1 3.62949e-09 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20424 | 0.20424 | 0.20424 | 0.0 | 82.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075431 | 0.0075431 | 0.0075431 | 0.0 | 3.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.06 Other | | 0.03553 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11457 -1971.0236 -1971.0236 0.039862263 0.0064813656 -0.0050522712 0.11815769 -1971.0236 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 11457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11457 -1971.0236 -1971.0236 0.039862263 0.0064813656 -0.0050522712 0.11815769 -1971.0236 0 11500 -1971.0236 -1971.0236 0.00050210169 0.0052710361 0.0021268662 -0.0058915972 -1971.0236 0 11600 -1971.0236 -1971.0236 -5.1803187e-08 1.4970766e-07 -4.1456365e-07 1.0944643e-07 -1971.0236 0 11635 -1971.0236 -1971.0236 4.2428953e-07 4.4234039e-07 3.8121411e-07 4.4931408e-07 -1971.0236 0 Loop time of 0.30599 on 1 procs for 178 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 = -1971.02355496 -1971.02355496 -1971.02355496 Force two-norm initial, final = 0.000106637 8.14832e-10 Force max component initial, final = 0.00010248 3.89697e-10 Final line search alpha, max atom move = 1 3.89697e-10 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26162 | 0.26162 | 0.26162 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010813 | 0.010813 | 0.010813 | 0.0 | 3.53 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.06 Other | | 0.0333 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11635 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11635 -1971.0235 -1971.0235 -0.069735981 0.081084316 -0.11792339 -0.17236887 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 11635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11635 -1971.0235 -1971.0235 -0.069735981 0.081084316 -0.11792339 -0.17236887 -1971.0235 0 11700 -1971.0235 -1971.0235 0.0013647721 0.0011456436 0.0013036039 0.0016450688 -1971.0235 0 11800 -1971.0235 -1971.0235 2.2355215e-08 1.8113867e-07 -1.4096e-07 2.6886969e-08 -1971.0235 0 11875 -1971.0235 -1971.0235 1.3288771e-08 -2.5833911e-08 4.4706814e-08 2.0993409e-08 -1971.0235 0 Loop time of 0.428512 on 1 procs for 240 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 = -1971.02353847 -1971.02353847 -1971.02353847 Force two-norm initial, final = 0.000221554 5.5747e-11 Force max component initial, final = 0.000149498 3.87749e-11 Final line search alpha, max atom move = 1 3.87749e-11 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36606 | 0.36606 | 0.36606 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015242 | 0.015242 | 0.015242 | 0.0 | 3.56 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.08 Other | | 0.04681 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11875 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11875 -1971.0235 -1971.0235 -0.17933018 0.15569013 -0.23079127 -0.46288939 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 11875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11875 -1971.0235 -1971.0235 -0.17933018 0.15569013 -0.23079127 -0.46288939 -1971.0235 0 11900 -1971.0235 -1971.0235 0.00099263508 0.0013906457 -0.0077447273 0.0093319868 -1971.0235 0 11906 -1971.0235 -1971.0235 0.00040329279 -0.00032407985 0.00087851514 0.00065544309 -1971.0235 0 Loop time of 0.080471 on 1 procs for 31 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 = -1971.02354034 -1971.02354034 -1971.02354034 Force two-norm initial, final = 0.000504739 7.59313e-06 Force max component initial, final = 0.000401471 1.816e-06 Final line search alpha, max atom move = 1 1.816e-06 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070903 | 0.070903 | 0.070903 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023506 | 0.0023506 | 0.0023506 | 0.0 | 2.92 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.04 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Other | | 0.007121 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11906 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11906 -1971.0235 -1971.0235 0.10376811 -0.087495382 0.13038334 0.26841636 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 11906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11906 -1971.0235 -1971.0235 0.10376811 -0.087495382 0.13038334 0.26841636 -1971.0235 0 12000 -1971.0235 -1971.0235 1.207067e-05 4.8075491e-05 -7.4225087e-06 -4.4409708e-06 -1971.0235 0 12100 -1971.0235 -1971.0235 -6.4245513e-07 -1.1789705e-06 -5.6199659e-07 -1.8639825e-07 -1971.0235 0 12200 -1971.0235 -1971.0235 6.8342176e-08 1.9157117e-07 -1.4391344e-07 1.573688e-07 -1971.0235 0 12268 -1971.0235 -1971.0235 7.3164873e-08 9.1834653e-08 6.5601946e-08 6.205802e-08 -1971.0235 0 Loop time of 0.653417 on 1 procs for 362 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 = -1971.02353711 -1971.02353711 -1971.02353711 Force two-norm initial, final = 0.000288998 1.46307e-10 Force max component initial, final = 0.000232801 7.96495e-11 Final line search alpha, max atom move = 1 7.96495e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55649 | 0.55649 | 0.55649 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023926 | 0.023926 | 0.023926 | 0.0 | 3.66 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.10 Other | | 0.07225 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12268 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12268 -1971.0235 -1971.0235 0.075966415 -0.068519437 0.1012878 0.19513088 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 12268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12268 -1971.0235 -1971.0235 0.075966415 -0.068519437 0.1012878 0.19513088 -1971.0235 0 12300 -1971.0235 -1971.0235 -0.0086913377 0.0092513589 -0.0069360766 -0.028389295 -1971.0235 0 12400 -1971.0235 -1971.0235 -1.7242248e-05 -1.397016e-05 -1.1430592e-05 -2.6325992e-05 -1971.0235 0 12500 -1971.0235 -1971.0235 8.5468002e-08 2.3536368e-07 1.7105831e-07 -1.5001798e-07 -1971.0235 0 12551 -1971.0235 -1971.0235 8.7007068e-08 8.5665668e-09 1.3189984e-07 1.205548e-07 -1971.0235 0 Loop time of 0.50196 on 1 procs for 283 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 = -1971.02353847 -1971.02353847 -1971.02353847 Force two-norm initial, final = 0.000216563 1.5711e-10 Force max component initial, final = 0.00016924 1.14399e-10 Final line search alpha, max atom move = 1 1.14399e-10 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42802 | 0.42802 | 0.42802 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01796 | 0.01796 | 0.01796 | 0.0 | 3.58 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.08 Other | | 0.05548 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12551 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12551 -1971.0235 -1971.0235 -0.03455818 0.031928249 -0.047116486 -0.088486302 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 12551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12551 -1971.0235 -1971.0235 -0.03455818 0.031928249 -0.047116486 -0.088486302 -1971.0235 0 12600 -1971.0235 -1971.0235 0.0010608617 0.0012789618 0.0007549737 0.0011486495 -1971.0235 0 12689 -1971.0235 -1971.0235 -3.4180143e-08 4.6071084e-07 1.1788588e-07 -6.8113715e-07 -1971.0235 0 Loop time of 0.244526 on 1 procs for 138 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.02353722 -1971.02353722 -1971.02353722 Force two-norm initial, final = 9.93577e-05 7.46117e-10 Force max component initial, final = 7.67455e-05 5.9076e-10 Final line search alpha, max atom move = 1 5.9076e-10 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20879 | 0.20879 | 0.20879 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008733 | 0.008733 | 0.008733 | 0.0 | 3.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.07 Other | | 0.0268 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12689 -1971.0235 -1971.0235 -0.041407917 0.036591617 -0.054170746 -0.10664462 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 12689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12689 -1971.0235 -1971.0235 -0.041407917 0.036591617 -0.054170746 -0.10664462 -1971.0235 0 12700 -1971.0235 -1971.0235 0.0022952561 -0.011819123 -0.013664248 0.032369139 -1971.0235 0 12800 -1971.0235 -1971.0235 1.637433e-08 1.2186842e-06 -1.5124956e-06 3.4293445e-07 -1971.0235 0 12879 -1971.0235 -1971.0235 -2.0567515e-10 -3.8266666e-08 -5.2406447e-08 9.0056087e-08 -1971.0235 0 Loop time of 0.473614 on 1 procs for 190 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 = -1971.02353711 -1971.02353711 -1971.02353711 Force two-norm initial, final = 0.000117226 1.1834e-10 Force max component initial, final = 9.24944e-05 7.8107e-11 Final line search alpha, max atom move = 1 7.8107e-11 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40836 | 0.40836 | 0.40836 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012722 | 0.012722 | 0.012722 | 0.0 | 2.69 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.06 Other | | 0.05214 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12879 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12879 -1971.0235 -1971.0235 -0.048257476 0.041254043 -0.061225157 -0.12480131 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 12879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12879 -1971.0235 -1971.0235 -0.048257476 0.041254043 -0.061225157 -0.12480131 -1971.0235 0 12900 -1971.0235 -1971.0235 0.0020215751 0.0020578029 0.0020810351 0.0019258873 -1971.0235 0 13000 -1971.0235 -1971.0235 4.5846569e-07 7.437369e-07 4.6647153e-07 1.6518863e-07 -1971.0235 0 13100 -1971.0235 -1971.0235 9.28427e-09 -2.7002539e-07 -3.1675538e-08 3.2955374e-07 -1971.0235 0 13110 -1971.0235 -1971.0235 -1.9621418e-07 -5.0013932e-07 -1.4255233e-07 5.4049119e-08 -1971.0235 0 Loop time of 0.435673 on 1 procs for 231 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 = -1971.02353816 -1971.02353816 -1971.02353816 Force two-norm initial, final = 0.000135158 4.63212e-10 Force max component initial, final = 0.000108242 4.33778e-10 Final line search alpha, max atom move = 1 4.33778e-10 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37006 | 0.37006 | 0.37006 | 0.0 | 84.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016005 | 0.016005 | 0.016005 | 0.0 | 3.67 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.09 Other | | 0.0491 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13110 -1971.0235 -1971.0235 0.024984776 -0.021210432 0.031494237 0.064670523 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 13110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13110 -1971.0235 -1971.0235 0.024984776 -0.021210432 0.031494237 0.064670523 -1971.0235 0 13200 -1971.0235 -1971.0235 -7.9164233e-07 -3.6946993e-05 2.0903576e-05 1.3668489e-05 -1971.0235 0 13300 -1971.0235 -1971.0235 -2.0955927e-08 9.9720136e-08 -5.9708944e-08 -1.0287897e-07 -1971.0235 0 13398 -1971.0235 -1971.0235 -3.6380388e-08 -7.6382846e-08 -2.811842e-08 -4.6398968e-09 -1971.0235 0 Loop time of 0.507543 on 1 procs for 288 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 = -1971.02353749 -1971.02353749 -1971.02353749 Force two-norm initial, final = 6.98243e-05 8.36609e-11 Force max component initial, final = 5.60897e-05 6.6248e-11 Final line search alpha, max atom move = 1 6.6248e-11 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43304 | 0.43304 | 0.43304 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 3.65 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.09 Other | | 0.05542 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13398 -1971.0235 -1971.0235 0.023272537 -0.020044273 0.029730787 0.060131097 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 13398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13398 -1971.0235 -1971.0235 0.023272537 -0.020044273 0.029730787 0.060131097 -1971.0235 0 13400 -1971.0235 -1971.0235 0.010771414 0.029896359 0.0096356019 -0.0072177192 -1971.0235 0 13500 -1971.0235 -1971.0235 -1.4358805e-06 -2.0593861e-06 -2.4733601e-06 2.2510463e-07 -1971.0235 0 13600 -1971.0235 -1971.0235 4.6019316e-07 7.1070571e-07 -2.338928e-07 9.0376655e-07 -1971.0235 0 13641 -1971.0235 -1971.0235 -2.1832749e-08 9.6521266e-08 -1.0079399e-07 -6.1225526e-08 -1971.0235 0 Loop time of 0.833223 on 1 procs for 243 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 = -1971.02353711 -1971.02353711 -1971.02353711 Force two-norm initial, final = 6.53351e-05 1.53038e-10 Force max component initial, final = 5.21526e-05 8.74201e-11 Final line search alpha, max atom move = 1 8.74201e-11 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75317 | 0.75317 | 0.75317 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015434 | 0.015434 | 0.015434 | 0.0 | 1.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.05 Other | | 0.06411 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13641 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13641 -1971.0235 -1971.0235 0.021560149 -0.018878367 0.027967147 0.055591665 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 13641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13641 -1971.0235 -1971.0235 0.021560149 -0.018878367 0.027967147 0.055591665 -1971.0235 0 13700 -1971.0235 -1971.0235 0.00042090912 0.00031273337 0.00048455591 0.00046543807 -1971.0235 0 13800 -1971.0235 -1971.0235 1.7169364e-07 2.0694603e-07 1.1891904e-07 1.8921585e-07 -1971.0235 0 13855 -1971.0235 -1971.0235 -3.1233569e-08 -5.7685769e-08 5.2015482e-09 -4.1216487e-08 -1971.0235 0 Loop time of 0.607782 on 1 procs for 214 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 = -1971.02353702 -1971.02353702 -1971.02353702 Force two-norm initial, final = 6.08517e-05 8.91757e-11 Force max component initial, final = 4.82155e-05 5.00317e-11 Final line search alpha, max atom move = 1 5.00317e-11 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 1.99 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.04 Other | | 0.04377 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13855 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13855 -1971.0235 -1971.0235 0.019847735 -0.017712788 0.026203689 0.051052304 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 13855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13855 -1971.0235 -1971.0235 0.019847735 -0.017712788 0.026203689 0.051052304 -1971.0235 0 13900 -1971.0235 -1971.0235 6.4483005e-06 1.9725431e-05 1.1273854e-05 -1.1654382e-05 -1971.0235 0 13980 -1971.0235 -1971.0235 -3.7870174e-07 -1.9068829e-07 -3.844214e-07 -5.6099553e-07 -1971.0235 0 Loop time of 0.181219 on 1 procs for 125 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 = -1971.02353722 -1971.02353722 -1971.02353722 Force two-norm initial, final = 5.63756e-05 6.21402e-10 Force max component initial, final = 4.42784e-05 4.8656e-10 Final line search alpha, max atom move = 1 4.8656e-10 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15664 | 0.15664 | 0.15664 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068347 | 0.0068347 | 0.0068347 | 0.0 | 3.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.07 Other | | 0.01758 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13980 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13980 -1971.0235 -1971.0235 -0.009710205 0.0087104536 -0.012881774 -0.024959295 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 13980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13980 -1971.0235 -1971.0235 -0.009710205 0.0087104536 -0.012881774 -0.024959295 -1971.0235 0 14000 -1971.0235 -1971.0235 -0.00010175795 -0.00014551248 -4.6944642e-05 -0.00011281674 -1971.0235 0 14100 -1971.0235 -1971.0235 2.3078658e-06 2.7024696e-07 4.1106057e-06 2.5427446e-06 -1971.0235 0 14156 -1971.0235 -1971.0235 3.4822613e-07 2.1142071e-08 6.9479422e-07 3.287421e-07 -1971.0235 0 Loop time of 0.29145 on 1 procs for 176 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 = -1971.02353709 -1971.02353709 -1971.02353709 Force two-norm initial, final = 2.76294e-05 6.75257e-10 Force max component initial, final = 2.16476e-05 6.02605e-10 Final line search alpha, max atom move = 1 6.02605e-10 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2504 | 0.2504 | 0.2504 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 3.52 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.09 Other | | 0.03048 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14156 -1971.0235 -1971.0235 -0.010137579 0.0090020981 -0.013321584 -0.02609325 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 14156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14156 -1971.0235 -1971.0235 -0.010137579 0.0090020981 -0.013321584 -0.02609325 -1971.0235 0 14200 -1971.0235 -1971.0235 -1.9618811e-05 2.7525149e-05 3.1998459e-05 -0.00011838004 -1971.0235 0 14300 -1971.0235 -1971.0235 8.3318976e-07 -3.9532314e-07 -1.983476e-06 4.8783684e-06 -1971.0235 0 14321 -1971.0235 -1971.0235 1.28948e-07 2.0671579e-07 7.2955113e-08 1.071731e-07 -1971.0235 0 Loop time of 0.285412 on 1 procs for 165 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.02353702 -1971.02353702 -1971.02353702 Force two-norm initial, final = 2.87465e-05 2.95164e-10 Force max component initial, final = 2.26311e-05 1.79288e-10 Final line search alpha, max atom move = 1 1.79288e-10 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24954 | 0.24954 | 0.24954 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091619 | 0.0091619 | 0.0091619 | 0.0 | 3.21 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.08 Other | | 0.0264 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14321 -1971.0235 -1971.0235 -0.010565899 0.0092937171 -0.013763096 -0.027228317 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 14321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14321 -1971.0235 -1971.0235 -0.010565899 0.0092937171 -0.013763096 -0.027228317 -1971.0235 0 14400 -1971.0235 -1971.0235 4.4034451e-06 -2.6974412e-05 4.8592005e-06 3.5325547e-05 -1971.0235 0 14500 -1971.0235 -1971.0235 6.8850829e-07 1.2079095e-06 7.5493363e-07 1.0268177e-07 -1971.0235 0 14544 -1971.0235 -1971.0235 -1.9124759e-08 3.2660526e-08 -6.2868519e-08 -2.7166283e-08 -1971.0235 0 Loop time of 0.349807 on 1 procs for 223 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 = -1971.02353703 -1971.02353703 -1971.02353703 Force two-norm initial, final = 2.98659e-05 8.78155e-11 Force max component initial, final = 2.36155e-05 5.45268e-11 Final line search alpha, max atom move = 1 5.45268e-11 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30077 | 0.30077 | 0.30077 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012568 | 0.012568 | 0.012568 | 0.0 | 3.59 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.09 Other | | 0.0361 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14544 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14544 -1971.0235 -1971.0235 0.0053365089 -0.0046831527 0.0069366354 0.013756044 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 14544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14544 -1971.0235 -1971.0235 0.0053365089 -0.0046831527 0.0069366354 0.013756044 -1971.0235 0 14600 -1971.0235 -1971.0235 1.0815065e-05 1.1813182e-05 9.6137651e-06 1.1018248e-05 -1971.0235 0 14677 -1971.0235 -1971.0235 3.0122999e-07 2.2898412e-07 2.3837383e-07 4.3633201e-07 -1971.0235 0 Loop time of 0.213557 on 1 procs for 133 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 = -1971.02353702 -1971.02353702 -1971.02353702 Force two-norm initial, final = 1.50729e-05 4.88588e-10 Force max component initial, final = 1.19308e-05 3.78437e-10 Final line search alpha, max atom move = 1 3.78437e-10 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18369 | 0.18369 | 0.18369 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007683 | 0.007683 | 0.007683 | 0.0 | 3.60 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.10 Other | | 0.02194 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14677 -1971.0235 -1971.0235 0.0052298046 -0.0046100982 0.0068267149 0.013472797 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 14677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14677 -1971.0235 -1971.0235 0.0052298046 -0.0046100982 0.0068267149 0.013472797 -1971.0235 0 14700 -1971.0235 -1971.0235 2.9425627e-05 7.112643e-05 4.7540806e-05 -3.0390355e-05 -1971.0235 0 14796 -1971.0235 -1971.0235 1.060911e-07 1.139334e-07 1.6735224e-07 3.6987653e-08 -1971.0235 0 Loop time of 0.188036 on 1 procs for 119 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 = -1971.02353702 -1971.02353702 -1971.02353702 Force two-norm initial, final = 1.47934e-05 2.76706e-10 Force max component initial, final = 1.16852e-05 1.45147e-10 Final line search alpha, max atom move = 1 1.45147e-10 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16254 | 0.16254 | 0.16254 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064909 | 0.0064909 | 0.0064909 | 0.0 | 3.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.07 Other | | 0.01886 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14796 -1971.0235 -1971.0235 -0.0026012674 0.0022961687 -0.0033992932 -0.0067006777 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 14796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14796 -1971.0235 -1971.0235 -0.0026012674 0.0022961687 -0.0033992932 -0.0067006777 -1971.0235 0 14800 -1971.0235 -1971.0235 -1.0870276e-05 -1.3374216e-06 -2.802858e-05 -3.2448267e-06 -1971.0235 0 14900 -1971.0235 -1971.0235 8.3349979e-09 3.5974973e-08 8.8729517e-08 -9.9699496e-08 -1971.0235 0 14991 -1971.0235 -1971.0235 7.7632809e-08 1.3965842e-07 8.2744737e-08 1.0495276e-08 -1971.0235 0 Loop time of 0.288884 on 1 procs for 195 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.02353702 -1971.02353702 -1971.02353702 Force two-norm initial, final = 7.36151e-06 1.59633e-10 Force max component initial, final = 5.8116e-06 1.21128e-10 Final line search alpha, max atom move = 1 1.21128e-10 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2496 | 0.2496 | 0.2496 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099769 | 0.0099769 | 0.0099769 | 0.0 | 3.45 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.07 Other | | 0.02903 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14991 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14991 -1971.0235 -1971.0235 -0.0026280521 0.00231441 -0.003426933 -0.0067716334 -1971.0235 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 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 : 14991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14991 -1971.0235 -1971.0235 -0.0026280521 0.00231441 -0.003426933 -0.0067716334 -1971.0235 0 15000 -1971.0235 -1971.0235 3.944893e-05 -3.7229692e-05 0.00012915052 2.6425958e-05 -1971.0235 0 15100 -1971.0235 -1971.0235 4.2727384e-07 3.0343469e-06 1.3193963e-06 -3.0719217e-06 -1971.0235 0 15200 -1971.0235 -1971.0235 -3.3175101e-07 4.5451411e-07 -4.131825e-07 -1.0365846e-06 -1971.0235 0 15223 -1971.0235 -1971.0235 -4.0374795e-08 3.0239209e-08 -9.7985156e-08 -5.3378438e-08 -1971.0235 0 Loop time of 0.369931 on 1 procs for 232 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 = -1971.02353702 -1971.02353702 -1971.02353702 Force two-norm initial, final = 7.43151e-06 1.49271e-10 Force max component initial, final = 5.87314e-06 8.4984e-11 Final line search alpha, max atom move = 1 8.4984e-11 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31747 | 0.31747 | 0.31747 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012943 | 0.012943 | 0.012943 | 0.0 | 3.50 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.08 Other | | 0.03911 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59995 ave 59995 max 59995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59995 Ave neighs/atom = 517.198 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:33 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63069 3.63069 3.63069 Created orthogonal box = (0 0 0) to (4.44667 2.56728 121.578) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.92889 5.13457 6.28853 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 = 11.4079 ghost atom cutoff = 11.4079 binsize = 5.70395, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -1936.7785 -1936.7785 201137.62 -15874.785 -15874.785 635162.44 -1936.7785 0 100 -1966.6492 -1966.6492 6717.9887 550.35687 -4981.4971 24585.106 -1966.6492 0 200 -1966.8665 -1966.8665 -754.14976 -1211.9689 -2204.8359 1154.3555 -1966.8665 0 300 -1966.8955 -1966.8955 122.88744 185.81918 -75.282788 258.12592 -1966.8955 0 400 -1966.8972 -1966.8972 162.2948 215.50046 158.31723 113.06672 -1966.8972 0 500 -1966.8974 -1966.8974 32.724339 25.293926 25.526526 47.352566 -1966.8974 0 600 -1971.4139 -1971.4139 -1943.4537 -986.29449 -811.82951 -4032.237 -1971.4139 0 700 -1972.4018 -1972.4018 -2352.6617 -7548.4066 -3323.6365 3814.058 -1972.4018 0 800 -1973.4591 -1973.4591 1205.7743 -9953.6426 7470.434 6100.5315 -1973.4591 0 900 -1973.5821 -1973.5821 154.72235 -224.45682 -591.70973 1280.3336 -1973.5821 0 1000 -1973.9225 -1973.9225 531.48875 -1035.133 2232.9922 396.60711 -1973.9225 0 1100 -1973.9849 -1973.9849 304.00586 824.77225 -9.5778597 96.823173 -1973.9849 0 1200 -1974.0123 -1974.0123 1041.4514 1215.5139 1005.3504 903.48975 -1974.0123 0 1300 -1974.0362 -1974.0362 -255.93345 67.221589 -289.04975 -545.97218 -1974.0362 0 1400 -1974.0527 -1974.0527 -181.98027 97.699834 123.23257 -766.87323 -1974.0527 0 1500 -1974.0538 -1974.0538 -78.12399 -89.477394 -165.37595 20.481371 -1974.0538 0 1600 -1974.0544 -1974.0544 -91.439821 -244.92536 -65.069984 35.675877 -1974.0544 0 1700 -1974.0552 -1974.0552 50.685298 69.927638 8.1148188 74.013438 -1974.0552 0 1800 -1974.0553 -1974.0553 -7.1672492 -14.869174 -0.48995839 -6.1426158 -1974.0553 0 1900 -1974.0555 -1974.0555 -40.857518 -28.015335 -97.256728 2.6995076 -1974.0555 0 2000 -1974.0556 -1974.0556 5.7874055 -3.2935559 24.167581 -3.5118083 -1974.0556 0 2100 -1974.0556 -1974.0556 2.2863709 1.1641969 -1.3615491 7.056465 -1974.0556 0 2200 -1974.0556 -1974.0556 3.1987892 26.701425 0.25098919 -17.356047 -1974.0556 0 2300 -1974.0556 -1974.0556 -2.9933118 -1.8346648 -13.577073 6.4318024 -1974.0556 0 2400 -1974.0556 -1974.0556 -0.93194427 -1.4543999 -0.19597557 -1.1454574 -1974.0556 0 2500 -1974.0556 -1974.0556 0.61491656 0.8543059 0.73440281 0.25604095 -1974.0556 0 2600 -1974.0556 -1974.0556 -1.3718753 -2.0719703 -0.74287579 -1.3007798 -1974.0556 0 2700 -1974.0556 -1974.0556 -0.7542724 -1.1707761 -0.067682877 -1.0243583 -1974.0556 0 2800 -1974.0556 -1974.0556 -0.31259075 -0.48212938 -0.25377356 -0.2018693 -1974.0556 0 2900 -1974.0556 -1974.0556 -1.0830621 -0.89405783 -0.64998273 -1.7051458 -1974.0556 0 3000 -1974.0556 -1974.0556 -0.0058321277 0.021750615 -0.0601296 0.020882602 -1974.0556 0 3100 -1974.0556 -1974.0556 -0.027486846 -0.039260411 -0.055893154 0.012693028 -1974.0556 0 3200 -1974.0556 -1974.0556 0.010323342 0.032101193 0.016986299 -0.018117467 -1974.0556 0 3300 -1974.0556 -1974.0556 0.0062045259 0.012001562 0.0088451208 -0.0022331056 -1974.0556 0 3400 -1974.0556 -1974.0556 2.3052424e-05 9.2853608e-05 -0.00018015322 0.00015645688 -1974.0556 0 3500 -1974.0556 -1974.0556 7.8247624e-05 0.00047323982 0.00037804569 -0.00061654264 -1974.0556 0 3600 -1974.0556 -1974.0556 -0.00019725034 -0.00021567456 -0.000168207 -0.00020786944 -1974.0556 0 3700 -1974.0556 -1974.0556 -2.7692401e-08 -1.434248e-07 2.6307926e-08 3.4039666e-08 -1974.0556 0 3800 -1974.0556 -1974.0556 -1.5676449e-07 -8.8425089e-08 -1.6625754e-07 -2.1561084e-07 -1974.0556 0 3830 -1974.0556 -1974.0556 -8.766308e-08 -7.7374729e-08 9.3537438e-09 -1.9496825e-07 -1974.0556 0 Loop time of 8.2937 on 1 procs for 3830 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 = -1936.77851173 -1974.05559131 -1974.05559131 Force two-norm initial, final = 609.845 2.68665e-10 Force max component initial, final = 550.223 1.68896e-10 Final line search alpha, max atom move = 1 1.68896e-10 Iterations, force evaluations = 3830 7655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4889 | 5.4889 | 5.4889 | 0.0 | 66.18 Neigh | 1.7974 | 1.7974 | 1.7974 | 0.0 | 21.67 Comm | 0.33858 | 0.33858 | 0.33858 | 0.0 | 4.08 Output | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6677 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7932 ave 7932 max 7932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60614 ave 60614 max 60614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60614 Ave neighs/atom = 522.534 Neighbor list builds = 1424 Dangerous builds = 879 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3830 -1936.5588 -1936.5588 200112.71 41738.809 -71810.401 630409.71 -1936.5588 0 3900 -1965.9306 -1965.9306 7743.5912 1612.6938 15274.591 6343.4882 -1965.9306 0 4000 -1966.1966 -1966.1966 958.63195 1756.1072 541.605 578.18368 -1966.1966 0 4100 -1966.4254 -1966.4254 -3990.1582 -1393.6811 2157.8937 -12734.687 -1966.4254 0 4200 -1969.622 -1969.622 -828.38958 -8624.3838 6905.0517 -765.83665 -1969.622 0 4300 -1973.4778 -1973.4778 809.63909 7186.0141 -3669.5556 -1087.5413 -1973.4778 0 4400 -1973.8634 -1973.8634 -2772.1542 -9532.4116 -1385.1786 2601.1277 -1973.8634 0 4500 -1974.0882 -1974.0882 -568.71234 -1068.0869 -925.06705 287.0169 -1974.0882 0 4600 -1974.3172 -1974.3172 -8210.7244 8790.1471 -10056.255 -23366.065 -1974.3172 0 4700 -1974.4609 -1974.4609 -1645.7141 -1324.534 -1738.9028 -1873.7056 -1974.4609 0 4800 -1974.4743 -1974.4743 -812.38362 -921.53835 183.58522 -1699.1977 -1974.4743 0 4900 -1974.4867 -1974.4867 63.521525 194.9241 -98.356204 93.996678 -1974.4867 0 5000 -1974.4904 -1974.4904 77.471571 107.16769 109.82427 15.422753 -1974.4904 0 5100 -1974.4954 -1974.4954 -217.27322 -424.60027 -130.4491 -96.770296 -1974.4954 0 5200 -1974.4971 -1974.4971 -253.84602 -483.58825 -279.16798 1.2181598 -1974.4971 0 5300 -1974.4976 -1974.4976 2.4471848 -31.333589 -12.281201 50.956345 -1974.4976 0 5400 -1974.5014 -1974.5014 -53.583803 -158.0608 -141.95765 139.26705 -1974.5014 0 5500 -1974.5015 -1974.5015 -4.7120115 0.46525794 -7.05009 -7.5512023 -1974.5015 0 5600 -1974.5015 -1974.5015 -2.2767736 -3.2144941 -0.35916109 -3.2566655 -1974.5015 0 5700 -1974.5015 -1974.5015 -7.5065558 1.1413019 -2.5303729 -21.130597 -1974.5015 0 5800 -1974.5015 -1974.5015 -13.553887 -3.7238397 1.8701026 -38.807924 -1974.5015 0 5900 -1974.5015 -1974.5015 -1.5260247 -1.1473388 -8.4674574 5.0367222 -1974.5015 0 6000 -1974.5015 -1974.5015 0.13073695 0.0061987199 -0.32599917 0.71201131 -1974.5015 0 6100 -1974.5015 -1974.5015 -0.0078465204 0.062267319 0.062742191 -0.14854907 -1974.5015 0 6200 -1974.5015 -1974.5015 0.1430114 -0.29180287 0.11442377 0.6064133 -1974.5015 0 6300 -1974.5015 -1974.5015 -0.0098278533 -0.036905775 0.027557402 -0.020135187 -1974.5015 0 6400 -1974.5015 -1974.5015 0.034017322 -0.030794238 0.10362632 0.029219888 -1974.5015 0 6500 -1974.5015 -1974.5015 -0.013047866 -0.00016144826 -0.029916333 -0.0090658168 -1974.5015 0 6600 -1974.5015 -1974.5015 -0.00088431258 -0.0014500522 0.00015825754 -0.0013611431 -1974.5015 0 6700 -1974.5015 -1974.5015 3.8128409e-05 -0.00038960614 0.0004117804 9.2210964e-05 -1974.5015 0 6800 -1974.5015 -1974.5015 -1.9915699e-05 3.0938483e-05 -3.9538229e-05 -5.114735e-05 -1974.5015 0 6900 -1974.5015 -1974.5015 2.515964e-06 3.7707809e-06 9.3258201e-07 2.8445289e-06 -1974.5015 0 7000 -1974.5015 -1974.5015 -2.4686529e-07 -2.158174e-07 -4.2390208e-07 -1.0087639e-07 -1974.5015 0 7074 -1974.5015 -1974.5015 -4.4300886e-08 4.7073612e-08 -4.7985421e-08 -1.3199085e-07 -1974.5015 0 Loop time of 6.83105 on 1 procs for 3244 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 = -1936.55881004 -1974.50150047 -1974.50150047 Force two-norm initial, final = 608.556 2.37741e-10 Force max component initial, final = 546.182 1.14356e-10 Final line search alpha, max atom move = 1 1.14356e-10 Iterations, force evaluations = 3244 6486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4849 | 4.4849 | 4.4849 | 0.0 | 65.65 Neigh | 1.5003 | 1.5003 | 1.5003 | 0.0 | 21.96 Comm | 0.29241 | 0.29241 | 0.29241 | 0.0 | 4.28 Output | 0.0023022 | 0.0023022 | 0.0023022 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5511 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60266 Ave neighs/atom = 519.534 Neighbor list builds = 1224 Dangerous builds = 747 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7074 -1974.5451 -1974.5451 315.67299 426.38052 427.35811 93.280346 -1974.5451 0 7100 -1974.5451 -1974.5451 -0.54057855 -0.26346402 -0.34585038 -1.0124213 -1974.5451 0 7185 -1974.5451 -1974.5451 -0.027947437 0.27754012 0.60501054 -0.96639297 -1974.5451 0 Loop time of 0.198286 on 1 procs for 111 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 = -1974.54513632 -1974.54514024 -1974.54514024 Force two-norm initial, final = 0.529227 0.00103498 Force max component initial, final = 0.370214 0.000837187 Final line search alpha, max atom move = 1 0.000837187 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15768 | 0.15768 | 0.15768 | 0.0 | 79.52 Neigh | 0.013879 | 0.013879 | 0.013879 | 0.0 | 7.00 Comm | 0.0071366 | 0.0071366 | 0.0071366 | 0.0 | 3.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.06 Other | | 0.01944 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7185 -1969.9876 -1969.9876 26367.577 -31266.171 41665.867 68703.035 -1969.9876 0 7200 -1970.8739 -1970.8739 2983.2871 -10278.914 17109.665 2119.1099 -1970.8739 0 7300 -1971.0408 -1971.0408 -1294.067 -3482.9595 -373.95144 -25.289927 -1971.0408 0 7400 -1971.0463 -1971.0463 6.0499772 27.301086 -19.794418 10.643263 -1971.0463 0 7500 -1971.0463 -1971.0463 -0.0881497 -0.61973847 0.86564486 -0.5103555 -1971.0463 0 7600 -1971.0463 -1971.0463 0.0020379686 -0.0025243208 0.0045069333 0.0041312932 -1971.0463 0 7700 -1971.0463 -1971.0463 0.00042303389 -4.0421103e-06 0.0018097619 -0.00053661809 -1971.0463 0 7800 -1971.0463 -1971.0463 5.0593588e-06 -9.2423656e-07 5.1590042e-06 1.0943309e-05 -1971.0463 0 7900 -1971.0463 -1971.0463 3.3584806e-07 2.3544421e-08 5.4456805e-07 4.3943171e-07 -1971.0463 0 7984 -1971.0463 -1971.0463 -9.0028404e-08 -2.6163414e-07 -4.1699697e-08 3.3248628e-08 -1971.0463 0 Loop time of 1.3853 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.98764927 -1971.046336 -1971.046336 Force two-norm initial, final = 77.3015 2.60105e-10 Force max component initial, final = 59.5174 2.27164e-10 Final line search alpha, max atom move = 1 2.27164e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 75.40 Neigh | 0.16301 | 0.16301 | 0.16301 | 0.0 | 11.77 Comm | 0.052261 | 0.052261 | 0.052261 | 0.0 | 3.77 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.06 Other | | 0.1244 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 149 Dangerous builds = 82 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7984 -1971.0446 -1971.0446 10.38149 -7.0936296 10.70464 27.533461 -1971.0446 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 7984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7984 -1971.0446 -1971.0446 10.38149 -7.0936296 10.70464 27.533461 -1971.0446 0 8000 -1971.0446 -1971.0446 0.4806154 2.049479 -0.74610209 0.13846929 -1971.0446 0 8100 -1971.0446 -1971.0446 -0.0010930112 0.013091813 -0.0083864963 -0.0079843503 -1971.0446 0 8200 -1971.0446 -1971.0446 -2.3465212e-05 -1.8663045e-05 -8.9751792e-06 -4.2757411e-05 -1971.0446 0 8300 -1971.0446 -1971.0446 -6.0052126e-09 -4.0808118e-07 2.1782752e-07 1.7223802e-07 -1971.0446 0 8330 -1971.0446 -1971.0446 -6.0558502e-08 1.9611161e-08 -1.3515601e-07 -6.6130661e-08 -1971.0446 0 Loop time of 0.528213 on 1 procs for 346 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 = -1971.04463211 -1971.04463234 -1971.04463234 Force two-norm initial, final = 0.0274962 1.50918e-10 Force max component initial, final = 0.0238804 1.17224e-10 Final line search alpha, max atom move = 1 1.17224e-10 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44857 | 0.44857 | 0.44857 | 0.0 | 84.92 Neigh | 0.0087118 | 0.0087118 | 0.0087118 | 0.0 | 1.65 Comm | 0.018529 | 0.018529 | 0.018529 | 0.0 | 3.51 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.07 Other | | 0.05194 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8330 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8330 -1971.0441 -1971.0441 3.369936 -2.3195109 3.4829818 8.9463372 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 8330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8330 -1971.0441 -1971.0441 3.369936 -2.3195109 3.4829818 8.9463372 -1971.0441 0 8400 -1971.0441 -1971.0441 -0.088851604 -0.26736432 0.18481229 -0.18400278 -1971.0441 0 8500 -1971.0441 -1971.0441 0.00033829247 0.00088097276 -0.0003603175 0.00049422215 -1971.0441 0 8600 -1971.0441 -1971.0441 -8.1300197e-07 -2.3135149e-06 1.3121662e-06 -1.4376572e-06 -1971.0441 0 8700 -1971.0441 -1971.0441 1.7177811e-07 -6.0203823e-08 6.8559978e-08 5.0697817e-07 -1971.0441 0 8773 -1971.0441 -1971.0441 2.7195773e-09 2.0624695e-08 -9.4630855e-09 -3.0028778e-09 -1971.0441 0 Loop time of 0.61964 on 1 procs for 443 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 = -1971.04410278 -1971.0441028 -1971.0441028 Force two-norm initial, final = 0.00895668 3.18425e-11 Force max component initial, final = 0.00775937 1.78883e-11 Final line search alpha, max atom move = 1 1.78883e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53798 | 0.53798 | 0.53798 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 3.41 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.07 Other | | 0.05996 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8773 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8773 -1971.0447 -1971.0447 -3.6414887 2.453362 -3.7372174 -9.6406108 -1971.0447 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 8773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8773 -1971.0447 -1971.0447 -3.6414887 2.453362 -3.7372174 -9.6406108 -1971.0447 0 8800 -1971.0447 -1971.0447 -0.19438384 -0.12881799 -0.088745666 -0.36558786 -1971.0447 0 8900 -1971.0447 -1971.0447 -0.0379781 -0.032134538 -0.026661489 -0.055138272 -1971.0447 0 9000 -1971.0447 -1971.0447 -0.013053584 -0.016105813 0.0072818573 -0.030336795 -1971.0447 0 9100 -1971.0447 -1971.0447 -0.0023385084 -0.00080149788 0.002018077 -0.0082321043 -1971.0447 0 9200 -1971.0447 -1971.0447 3.58118e-07 2.4408331e-06 -1.4731906e-06 1.0671151e-07 -1971.0447 0 9273 -1971.0447 -1971.0447 -8.9277848e-09 9.2562027e-09 -1.4718137e-08 -2.132142e-08 -1971.0447 0 Loop time of 0.745321 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 = -1971.0447475 -1971.04474752 -1971.04474752 Force two-norm initial, final = 0.00958747 2.74116e-11 Force max component initial, final = 0.00836153 1.84926e-11 Final line search alpha, max atom move = 1 1.84926e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64143 | 0.64143 | 0.64143 | 0.0 | 86.06 Neigh | 0.002398 | 0.002398 | 0.002398 | 0.0 | 0.32 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 3.46 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.07 Other | | 0.07504 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9273 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9273 -1971.0443 -1971.0443 2.697308 -1.8234132 2.7713146 7.1440226 -1971.0443 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 9273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9273 -1971.0443 -1971.0443 2.697308 -1.8234132 2.7713146 7.1440226 -1971.0443 0 9300 -1971.0443 -1971.0443 -0.047310274 -0.093986933 -0.073975576 0.026031686 -1971.0443 0 9400 -1971.0443 -1971.0443 -0.0019834446 -0.0012039376 -0.0031336474 -0.0016127488 -1971.0443 0 9500 -1971.0443 -1971.0443 -2.7771305e-06 -5.5065328e-06 -6.2376581e-07 -2.2010929e-06 -1971.0443 0 9600 -1971.0443 -1971.0443 -1.0556549e-07 2.090794e-07 5.2618518e-07 -1.051961e-06 -1971.0443 0 9662 -1971.0443 -1971.0443 -6.8126358e-08 -8.0010656e-08 -8.4524371e-08 -3.9844048e-08 -1971.0443 0 Loop time of 0.571197 on 1 procs for 389 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 = -1971.04427837 -1971.04427838 -1971.04427838 Force two-norm initial, final = 0.00711129 1.14308e-10 Force max component initial, final = 0.00619618 7.331e-11 Final line search alpha, max atom move = 1 7.331e-11 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49397 | 0.49397 | 0.49397 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 3.45 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.07 Other | | 0.05703 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9662 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9662 -1971.0441 -1971.0441 0.94440941 -0.63012665 0.96617355 2.4971813 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 9662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9662 -1971.0441 -1971.0441 0.94440941 -0.63012665 0.96617355 2.4971813 -1971.0441 0 9700 -1971.0441 -1971.0441 -0.0073748678 0.015788045 -0.015203911 -0.022708737 -1971.0441 0 9800 -1971.0441 -1971.0441 -0.00035235425 -0.00075786992 1.0039815e-05 -0.00030923266 -1971.0441 0 9900 -1971.0441 -1971.0441 -1.1024153e-06 -1.3528436e-06 -9.4465192e-06 7.492117e-06 -1971.0441 0 9960 -1971.0441 -1971.0441 -3.5448873e-07 -2.1955508e-07 -1.6003308e-07 -6.8387803e-07 -1971.0441 0 Loop time of 0.466062 on 1 procs for 298 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 = -1971.0441028 -1971.0441028 -1971.0441028 Force two-norm initial, final = 0.00247739 6.69541e-10 Force max component initial, final = 0.00216587 5.93144e-10 Final line search alpha, max atom move = 1 5.93144e-10 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40155 | 0.40155 | 0.40155 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016245 | 0.016245 | 0.016245 | 0.0 | 3.49 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.07 Other | | 0.04787 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9960 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9960 -1971.0442 -1971.0442 -0.80847906 0.56308033 -0.83887344 -2.1496441 -1971.0442 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 9960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9960 -1971.0442 -1971.0442 -0.80847906 0.56308033 -0.83887344 -2.1496441 -1971.0442 0 10000 -1971.0442 -1971.0442 0.014192911 -0.0084042365 0.012243673 0.038739296 -1971.0442 0 10100 -1971.0442 -1971.0442 0.00015237578 -0.0022422641 0.0016220366 0.0010773548 -1971.0442 0 10200 -1971.0442 -1971.0442 1.1352979e-05 3.0311357e-05 3.5105121e-07 3.3965298e-06 -1971.0442 0 10300 -1971.0442 -1971.0442 1.1807896e-07 -1.4625834e-07 5.6421812e-07 -6.3722895e-08 -1971.0442 0 10332 -1971.0442 -1971.0442 1.1548586e-07 -2.4963789e-09 -1.3418373e-08 3.6237233e-07 -1971.0442 0 Loop time of 0.558897 on 1 procs for 372 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 = -1971.04422079 -1971.04422079 -1971.04422079 Force two-norm initial, final = 0.00216179 3.20014e-10 Force max component initial, final = 0.00186444 3.14294e-10 Final line search alpha, max atom move = 1 3.14294e-10 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48221 | 0.48221 | 0.48221 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 3.47 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.06 Other | | 0.05686 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10332 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10332 -1971.0441 -1971.0441 0.6233583 -0.43069844 0.64507796 1.6556954 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 10332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10332 -1971.0441 -1971.0441 0.6233583 -0.43069844 0.64507796 1.6556954 -1971.0441 0 10400 -1971.0441 -1971.0441 -0.00035485553 -0.0017777538 0.00089540712 -0.00018221996 -1971.0441 0 10500 -1971.0441 -1971.0441 2.3179595e-06 1.6511211e-05 -1.3249287e-06 -8.232404e-06 -1971.0441 0 10598 -1971.0441 -1971.0441 -3.7923613e-09 3.9107039e-09 -2.0139271e-08 4.8514832e-09 -1971.0441 0 Loop time of 0.399617 on 1 procs for 266 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 = -1971.0441251 -1971.0441251 -1971.0441251 Force two-norm initial, final = 0.00165992 3.96905e-11 Force max component initial, final = 0.00143602 1.74673e-11 Final line search alpha, max atom move = 1 1.74673e-11 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34464 | 0.34464 | 0.34464 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 3.48 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.07 Other | | 0.04076 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10598 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10598 -1971.0441 -1971.0441 0.18513412 -0.13239283 0.19381129 0.4939839 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 10598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10598 -1971.0441 -1971.0441 0.18513412 -0.13239283 0.19381129 0.4939839 -1971.0441 0 10600 -1971.0441 -1971.0441 0.066932497 0.18034777 0.077442944 -0.056993225 -1971.0441 0 10700 -1971.0441 -1971.0441 3.0295254e-05 5.2362891e-05 3.1127489e-05 7.3953811e-06 -1971.0441 0 10762 -1971.0441 -1971.0441 1.1016668e-07 5.9184034e-07 -7.7300715e-07 5.1166686e-07 -1971.0441 0 Loop time of 0.256291 on 1 procs for 164 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 = -1971.0441028 -1971.0441028 -1971.0441028 Force two-norm initial, final = 0.00050278 1.02392e-09 Force max component initial, final = 0.000428444 6.70448e-10 Final line search alpha, max atom move = 1 6.70448e-10 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22063 | 0.22063 | 0.22063 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008908 | 0.008908 | 0.008908 | 0.0 | 3.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.08 Other | | 0.02652 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10762 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10762 -1971.0442 -1971.0442 -0.25308945 0.1659086 -0.2574506 -0.66772636 -1971.0442 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 10762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10762 -1971.0442 -1971.0442 -0.25308945 0.1659086 -0.2574506 -0.66772636 -1971.0442 0 10800 -1971.0442 -1971.0442 -0.00061040814 0.0023129551 -0.00275791 -0.0013862696 -1971.0442 0 10900 -1971.0442 -1971.0442 -2.546844e-05 4.1841255e-05 -0.00032458126 0.00020633468 -1971.0442 0 11000 -1971.0442 -1971.0442 -1.0085105e-07 -7.063997e-08 -8.5702035e-08 -1.4621115e-07 -1971.0442 0 11063 -1971.0442 -1971.0442 1.4977058e-09 5.8558086e-08 5.1532894e-08 -1.0559786e-07 -1971.0442 0 Loop time of 0.45489 on 1 procs for 301 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 = -1971.04415389 -1971.04415389 -1971.04415389 Force two-norm initial, final = 0.000660132 1.18397e-10 Force max component initial, final = 0.000579135 9.15876e-11 Final line search alpha, max atom move = 1 9.15876e-11 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39283 | 0.39283 | 0.39283 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01571 | 0.01571 | 0.01571 | 0.0 | 3.45 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.06 Other | | 0.04597 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11063 -1971.0441 -1971.0441 0.18132333 -0.12024208 0.18513336 0.47907871 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 11063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11063 -1971.0441 -1971.0441 0.18132333 -0.12024208 0.18513336 0.47907871 -1971.0441 0 11100 -1971.0441 -1971.0441 -0.0047394696 -0.010480626 -0.015562439 0.011824656 -1971.0441 0 11200 -1971.0441 -1971.0441 1.7306155e-05 -2.6207478e-05 5.4622758e-05 2.3503185e-05 -1971.0441 0 11283 -1971.0441 -1971.0441 9.1995865e-08 -8.0263881e-10 2.6938881e-07 7.4014274e-09 -1971.0441 0 Loop time of 0.327454 on 1 procs for 220 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 = -1971.04411917 -1971.04411917 -1971.04411917 Force two-norm initial, final = 0.000474642 2.39057e-10 Force max component initial, final = 0.000415516 2.33647e-10 Final line search alpha, max atom move = 1 2.33647e-10 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28312 | 0.28312 | 0.28312 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011215 | 0.011215 | 0.011215 | 0.0 | 3.42 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.07 Other | | 0.03284 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11283 -1971.0441 -1971.0441 0.071767289 -0.045666637 0.072317885 0.18865062 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 11283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11283 -1971.0441 -1971.0441 0.071767289 -0.045666637 0.072317885 0.18865062 -1971.0441 0 11300 -1971.0441 -1971.0441 -1.7517348e-05 8.4668836e-05 -0.00052783874 0.00039061786 -1971.0441 0 11400 -1971.0441 -1971.0441 -3.6136413e-05 -3.5481733e-05 -3.3728982e-05 -3.9198526e-05 -1971.0441 0 11495 -1971.0441 -1971.0441 8.5930256e-08 5.5647259e-08 4.1238581e-07 -2.102423e-07 -1971.0441 0 Loop time of 0.322921 on 1 procs for 212 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 = -1971.0441028 -1971.0441028 -1971.0441028 Force two-norm initial, final = 0.000185918 4.13532e-10 Force max component initial, final = 0.000163621 3.57672e-10 Final line search alpha, max atom move = 1 3.57672e-10 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2789 | 0.2789 | 0.2789 | 0.0 | 86.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 3.48 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.07 Other | | 0.03253 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11495 -1971.0441 -1971.0441 -0.037788786 0.028908601 -0.04049727 -0.10177769 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 11495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11495 -1971.0441 -1971.0441 -0.037788786 0.028908601 -0.04049727 -0.10177769 -1971.0441 0 11500 -1971.0441 -1971.0441 0.049630366 0.043167932 0.046912125 0.05881104 -1971.0441 0 11600 -1971.0441 -1971.0441 2.2400571e-06 9.414228e-06 6.3567219e-06 -9.0507786e-06 -1971.0441 0 11700 -1971.0441 -1971.0441 -8.0214399e-08 -1.4405591e-07 2.7101934e-07 -3.6760663e-07 -1971.0441 0 11800 -1971.0441 -1971.0441 8.0870976e-09 7.3696214e-09 1.1004587e-08 5.8870849e-09 -1971.0441 0 11807 -1971.0441 -1971.0441 1.6132069e-07 1.2053415e-07 2.5351073e-07 1.0991719e-07 -1971.0441 0 Loop time of 0.527425 on 1 procs for 312 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 = -1971.04410478 -1971.04410478 -1971.04410478 Force two-norm initial, final = 0.000108127 2.62884e-10 Force max component initial, final = 8.82742e-05 2.19876e-10 Final line search alpha, max atom move = 1 2.19876e-10 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45762 | 0.45762 | 0.45762 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018495 | 0.018495 | 0.018495 | 0.0 | 3.51 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.06 Other | | 0.05089 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11807 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11807 -1971.0441 -1971.0441 0.032589133 -0.02377608 0.03435104 0.08719244 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 11807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11807 -1971.0441 -1971.0441 0.032589133 -0.02377608 0.03435104 0.08719244 -1971.0441 0 11900 -1971.0441 -1971.0441 -1.2254237e-06 -7.7942772e-06 8.0732696e-06 -3.9552636e-06 -1971.0441 0 11936 -1971.0441 -1971.0441 7.5108375e-08 7.0989828e-08 2.1995584e-07 -6.562054e-08 -1971.0441 0 Loop time of 0.23002 on 1 procs for 129 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 = -1971.04410149 -1971.04410149 -1971.04410149 Force two-norm initial, final = 8.97205e-05 2.43782e-10 Force max component initial, final = 7.56241e-05 1.90773e-10 Final line search alpha, max atom move = 1 1.90773e-10 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20091 | 0.20091 | 0.20091 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073986 | 0.0073986 | 0.0073986 | 0.0 | 3.22 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.07 Other | | 0.02147 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11936 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11936 -1971.0441 -1971.0441 0.0052000264 -0.0051323229 0.0061471673 0.014585235 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 11936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11936 -1971.0441 -1971.0441 0.0052000264 -0.0051323229 0.0061471673 0.014585235 -1971.0441 0 12000 -1971.0441 -1971.0441 5.7943474e-07 -5.4205452e-05 5.7560083e-05 -1.6163268e-06 -1971.0441 0 12093 -1971.0441 -1971.0441 3.8735264e-08 2.2924474e-08 8.9253136e-08 4.0281808e-09 -1971.0441 0 Loop time of 0.272917 on 1 procs for 157 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 = -1971.0441028 -1971.0441028 -1971.0441028 Force two-norm initial, final = 2.04602e-05 1.03733e-10 Force max component initial, final = 1.26501e-05 7.74114e-11 Final line search alpha, max atom move = 1 7.74114e-11 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23632 | 0.23632 | 0.23632 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092163 | 0.0092163 | 0.0092163 | 0.0 | 3.38 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.12 Other | | 0.02704 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12093 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12093 -1971.0441 -1971.0441 0.00082369185 0.00023574389 0.00045209294 0.0017832387 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 12093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12093 -1971.0441 -1971.0441 0.00082369185 0.00023574389 0.00045209294 0.0017832387 -1971.0441 0 12100 -1971.0441 -1971.0441 0.00045423936 0.0031432462 0.0033016149 -0.0050821431 -1971.0441 0 12200 -1971.0441 -1971.0441 2.3004997e-09 -8.2893412e-09 6.0773084e-08 -4.5582243e-08 -1971.0441 0 12229 -1971.0441 -1971.0441 -2.1163247e-08 -7.9432818e-08 -1.477489e-08 3.0717968e-08 -1971.0441 0 Loop time of 0.22689 on 1 procs for 136 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 = -1971.04410157 -1971.04410157 -1971.04410157 Force two-norm initial, final = 6.12273e-06 9.93706e-11 Force max component initial, final = 2.15639e-06 6.8894e-11 Final line search alpha, max atom move = 1 6.8894e-11 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19819 | 0.19819 | 0.19819 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074298 | 0.0074298 | 0.0074298 | 0.0 | 3.27 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.08 Other | | 0.02104 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12229 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12229 -1971.0441 -1971.0441 -0.0060236216 0.0048965876 -0.0065989633 -0.016368489 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 12229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12229 -1971.0441 -1971.0441 -0.0060236216 0.0048965876 -0.0065989633 -0.016368489 -1971.0441 0 12300 -1971.0441 -1971.0441 1.1503797e-05 1.2693212e-05 1.2961693e-05 8.8564864e-06 -1971.0441 0 12400 -1971.0441 -1971.0441 8.1162168e-08 1.4149152e-07 4.1676612e-09 9.7827325e-08 -1971.0441 0 12500 -1971.0441 -1971.0441 2.7472392e-08 3.0421907e-08 1.0137492e-07 -4.9379646e-08 -1971.0441 0 12600 -1971.0441 -1971.0441 -6.4779464e-09 -7.5333137e-09 -3.4479746e-08 2.2579221e-08 -1971.0441 0 12612 -1971.0441 -1971.0441 3.041086e-08 9.8490754e-09 1.2176492e-08 6.9207011e-08 -1971.0441 0 Loop time of 0.629286 on 1 procs for 383 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 = -1971.04410149 -1971.04410149 -1971.04410149 Force two-norm initial, final = 1.8323e-05 6.56417e-11 Force max component initial, final = 1.41968e-05 6.00249e-11 Final line search alpha, max atom move = 1 6.00249e-11 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54598 | 0.54598 | 0.54598 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021321 | 0.021321 | 0.021321 | 0.0 | 3.39 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.07 Other | | 0.06144 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12612 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12612 -1971.0441 -1971.0441 -0.012870821 0.0095576247 -0.013649891 -0.034520195 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 12612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12612 -1971.0441 -1971.0441 -0.012870821 0.0095576247 -0.013649891 -0.034520195 -1971.0441 0 12683 -1971.0441 -1971.0441 1.0289348e-05 1.0950337e-05 6.2047702e-06 1.3712937e-05 -1971.0441 0 Loop time of 0.111451 on 1 procs for 71 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.04410256 -1971.04410256 -1971.04410256 Force two-norm initial, final = 3.59113e-05 2.9571e-08 Force max component initial, final = 2.99402e-05 1.18936e-08 Final line search alpha, max atom move = 1 1.18936e-08 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095965 | 0.095965 | 0.095965 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039136 | 0.0039136 | 0.0039136 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.06 Other | | 0.0115 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12683 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12683 -1971.0441 -1971.0441 0.007301623 -0.0053504786 0.0077125269 0.019542821 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 12683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12683 -1971.0441 -1971.0441 0.007301623 -0.0053504786 0.0077125269 0.019542821 -1971.0441 0 12700 -1971.0441 -1971.0441 -0.0002578871 -0.00029418416 -0.00020691639 -0.00027256075 -1971.0441 0 12800 -1971.0441 -1971.0441 2.9461684e-07 5.5775436e-07 1.0551441e-06 -7.2904792e-07 -1971.0441 0 12845 -1971.0441 -1971.0441 -1.3080206e-07 -9.8018982e-08 -4.0630656e-07 1.1191936e-07 -1971.0441 0 Loop time of 0.232062 on 1 procs for 162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.04410188 -1971.04410188 -1971.04410188 Force two-norm initial, final = 2.0199e-05 3.80446e-10 Force max component initial, final = 1.695e-05 3.52399e-10 Final line search alpha, max atom move = 1 3.52399e-10 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20131 | 0.20131 | 0.20131 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079815 | 0.0079815 | 0.0079815 | 0.0 | 3.44 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.07 Other | | 0.02256 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12845 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12845 -1971.0441 -1971.0441 0.0055793906 -0.0041962888 0.0059431783 0.014991282 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 12845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12845 -1971.0441 -1971.0441 0.0055793906 -0.0041962888 0.0059431783 0.014991282 -1971.0441 0 12900 -1971.0441 -1971.0441 -5.200138e-08 1.6944327e-06 1.0737726e-05 -1.2588162e-05 -1971.0441 0 13000 -1971.0441 -1971.0441 6.272479e-08 9.8444389e-08 -4.446279e-07 5.3435788e-07 -1971.0441 0 13015 -1971.0441 -1971.0441 2.2361793e-08 6.0388667e-07 -1.5410176e-07 -3.8269952e-07 -1971.0441 0 Loop time of 0.253346 on 1 procs for 170 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.04410149 -1971.04410149 -1971.04410149 Force two-norm initial, final = 1.57296e-05 6.39468e-10 Force max component initial, final = 1.30023e-05 5.23765e-10 Final line search alpha, max atom move = 1 5.23765e-10 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21898 | 0.21898 | 0.21898 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008707 | 0.008707 | 0.008707 | 0.0 | 3.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.06 Other | | 0.02545 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13015 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13015 -1971.0441 -1971.0441 0.0038677298 -0.0030303495 0.0041806902 0.010452849 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 13015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13015 -1971.0441 -1971.0441 0.0038677298 -0.0030303495 0.0041806902 0.010452849 -1971.0441 0 13100 -1971.0441 -1971.0441 1.9953974e-07 9.9420799e-07 -5.0750201e-07 1.1191324e-07 -1971.0441 0 13116 -1971.0441 -1971.0441 -1.7952792e-07 -2.3541715e-07 -1.154926e-07 -1.8767402e-07 -1971.0441 0 Loop time of 0.145414 on 1 procs for 101 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.04410139 -1971.04410139 -1971.04410139 Force two-norm initial, final = 1.13214e-05 2.97483e-10 Force max component initial, final = 9.06601e-06 2.04183e-10 Final line search alpha, max atom move = 1 2.04183e-10 Iterations, force evaluations = 101 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12587 | 0.12587 | 0.12587 | 0.0 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050638 | 0.0050638 | 0.0050638 | 0.0 | 3.48 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.07 Other | | 0.01435 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13116 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13116 -1971.0441 -1971.0441 0.0021557149 -0.0018659516 0.0024179899 0.0059151064 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 13116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13116 -1971.0441 -1971.0441 0.0021557149 -0.0018659516 0.0024179899 0.0059151064 -1971.0441 0 13200 -1971.0441 -1971.0441 -7.0833773e-07 -9.9015792e-07 -1.1864516e-06 5.1596317e-08 -1971.0441 0 13291 -1971.0441 -1971.0441 -8.0251853e-08 -8.022841e-08 -1.5950978e-07 -1.0173661e-09 -1971.0441 0 Loop time of 0.289004 on 1 procs for 175 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 = -1971.04410157 -1971.04410157 -1971.04410157 Force two-norm initial, final = 7.06575e-06 1.69965e-10 Force max component initial, final = 5.13031e-06 1.38347e-10 Final line search alpha, max atom move = 1 1.38347e-10 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24972 | 0.24972 | 0.24972 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 3.66 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.06 Other | | 0.0285 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13291 -1971.0441 -1971.0441 -0.00086405026 0.00078712273 -0.0009888691 -0.0023904044 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 13291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13291 -1971.0441 -1971.0441 -0.00086405026 0.00078712273 -0.0009888691 -0.0023904044 -1971.0441 0 13300 -1971.0441 -1971.0441 -4.7449101e-07 -2.0045349e-05 9.1541898e-05 -7.2920023e-05 -1971.0441 0 13400 -1971.0441 -1971.0441 -5.6177415e-08 3.7972377e-08 5.0250125e-09 -2.1152963e-07 -1971.0441 0 13440 -1971.0441 -1971.0441 -1.2916996e-07 -3.4061997e-07 -2.0127479e-07 1.5438487e-07 -1971.0441 0 Loop time of 0.266665 on 1 procs for 149 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 = -1971.04410145 -1971.04410145 -1971.04410145 Force two-norm initial, final = 3.03171e-06 3.91825e-10 Force max component initial, final = 2.07326e-06 2.95428e-10 Final line search alpha, max atom move = 1 2.95428e-10 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.232 | 0.232 | 0.232 | 0.0 | 87.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090964 | 0.0090964 | 0.0090964 | 0.0 | 3.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.08 Other | | 0.02532 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13440 -1971.0441 -1971.0441 -0.0012920525 0.0010781711 -0.0014295957 -0.0035247329 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 13440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13440 -1971.0441 -1971.0441 -0.0012920525 0.0010781711 -0.0014295957 -0.0035247329 -1971.0441 0 13500 -1971.0441 -1971.0441 -3.6422263e-06 -3.6858106e-06 -3.5456702e-06 -3.6951981e-06 -1971.0441 0 13574 -1971.0441 -1971.0441 1.6148573e-08 -7.6099866e-08 5.7742647e-08 6.6802939e-08 -1971.0441 0 Loop time of 0.232797 on 1 procs for 134 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 = -1971.04410139 -1971.04410139 -1971.04410139 Force two-norm initial, final = 4.05109e-06 1.41998e-10 Force max component initial, final = 3.05709e-06 6.60032e-11 Final line search alpha, max atom move = 1 6.60032e-11 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20182 | 0.20182 | 0.20182 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080442 | 0.0080442 | 0.0080442 | 0.0 | 3.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.06 Other | | 0.02276 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13574 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13574 -1971.0441 -1971.0441 -0.0017198608 0.0013697454 -0.0018700221 -0.0046593059 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 13574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13574 -1971.0441 -1971.0441 -0.0017198608 0.0013697454 -0.0018700221 -0.0046593059 -1971.0441 0 13600 -1971.0441 -1971.0441 -3.803414e-07 -4.9720279e-06 5.1895055e-06 -1.3585018e-06 -1971.0441 0 13684 -1971.0441 -1971.0441 -7.5996473e-08 -1.3192379e-07 -8.2660467e-08 -1.3405159e-08 -1971.0441 0 Loop time of 0.190296 on 1 procs for 110 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 = -1971.04410141 -1971.04410141 -1971.04410141 Force two-norm initial, final = 5.11799e-06 1.73322e-10 Force max component initial, final = 4.04113e-06 1.14421e-10 Final line search alpha, max atom move = 1 1.14421e-10 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16342 | 0.16342 | 0.16342 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066488 | 0.0066488 | 0.0066488 | 0.0 | 3.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.07 Other | | 0.02008 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13684 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13684 -1971.0441 -1971.0441 0.00091335765 -0.00072145529 0.00099004461 0.0024714836 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 13684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13684 -1971.0441 -1971.0441 0.00091335765 -0.00072145529 0.00099004461 0.0024714836 -1971.0441 0 13700 -1971.0441 -1971.0441 -1.4391957e-05 -1.3960194e-05 -1.5359876e-05 -1.3855801e-05 -1971.0441 0 13800 -1971.0441 -1971.0441 1.9386153e-07 -4.7126724e-07 3.8681402e-07 6.6603781e-07 -1971.0441 0 13812 -1971.0441 -1971.0441 9.8630154e-07 1.7689678e-06 3.9658217e-07 7.9335469e-07 -1971.0441 0 Loop time of 0.197979 on 1 procs for 128 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 = -1971.04410139 -1971.04410139 -1971.04410139 Force two-norm initial, final = 2.69444e-06 1.72228e-09 Force max component initial, final = 2.14358e-06 1.53427e-09 Final line search alpha, max atom move = 1 1.53427e-09 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1708 | 0.1708 | 0.1708 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069051 | 0.0069051 | 0.0069051 | 0.0 | 3.49 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.09 Other | | 0.02005 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13812 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13812 -1971.0441 -1971.0441 0.00080743104 -0.00064672788 0.00088035135 0.0021886696 -1971.0441 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 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 : 13812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13812 -1971.0441 -1971.0441 0.00080743104 -0.00064672788 0.00088035135 0.0021886696 -1971.0441 0 13900 -1971.0441 -1971.0441 -1.9836895e-06 -1.1111893e-06 -3.0072858e-06 -1.8325933e-06 -1971.0441 0 13978 -1971.0441 -1971.0441 -1.3907244e-07 -1.2285048e-07 -1.195745e-07 -1.7479232e-07 -1971.0441 0 Loop time of 0.257102 on 1 procs for 166 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1971.04410139 -1971.04410139 -1971.04410139 Force two-norm initial, final = 2.42457e-06 2.7879e-10 Force max component initial, final = 1.89829e-06 1.51602e-10 Final line search alpha, max atom move = 1 1.51602e-10 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22126 | 0.22126 | 0.22126 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090535 | 0.0090535 | 0.0090535 | 0.0 | 3.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.07 Other | | 0.02658 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:26 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 ***********************************************************